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Principal investigators of the Center for Next Generation of Materials Design publish results of their scientific research within the center. Below are citations of these publications—categorized from newest to oldest under each project. DOI links are provided to the abstracts and/or full papers. Also, links are provided to CNGMD Highlight slides where available.

Project 1—Ternary Pnictides Search

  • Utilizing Site Disorder in the Development of New Energy-Relevant Semiconductors
    R.R. Schnepf, J.J. Cordell, M.B. Tellekamp, C.L. Melamed, A.L. Greenaway, A. Mis, G.L. Brennecka, S. Christensen, G.J. Tucker, E.S. Toberer, S. Lany, and A.C. Tamboli, ACS Energy Letters, 5, 2027, (2020)
    DOI: 10.1021/acsenergylett.0c00576

  • Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN2:ZnO system
    J. Pan, J.J. Cordell, G.J. Tucker, A. Zakutayev, A.C. Tamboli, and S. Lany, npj Computational Materials, 6, 63, (2020)
    DOI: 10.1038/s41524-020-0331-8

  • Combinatorial synthesis of magnesium tin nitride semiconductors
    A.L. Greenaway, A.L. Loutris, K.N. Heinselman, C.L. Melamed, R.R. Schnepf, M.B. Tellekamp, R. Woods-Robinson, R. Sherbondy, D. Bardgett, S. Bauers, A. Zakutayev, S.T. Christensen, S. Lany, and A.C. Tamboli, Journal of the American Chemical Society (2020).
    DOI: 10.1021/jacs.0c02092

  • Epitaxial growth of rock salt MgZrN2 semiconductors on MgO and GaN
    S.R. Bauers, J. Mangum, S.P. Harvey, J.D. Perkins, B. Gorman, and A. Zakutayev, Applied Physics Letters, 116, 102102 (2020).
    DOI: 10.1063/1.5140469

  • Thin Film Synthesis of Semiconductors in the Mg–Sb–N Materials System
    K.N. Heinselman, S. Lany, J.D. Perkins, K.R. Talley, and A. Zakutayev, Chemistry of Materials, 31, 8717, (2019)

  • Kinetically Controlled Low-Temperature Solid-State Metathesis of Manganese Nitride Mn3N2
    E.G. Rognerud, C.L. Rom, P.K. Todd, N.R. Singstock, C.J. Bartel, A.M. Holder, and J.R. Neilson, Chemistry of Materials, 31, 7248, (2019)
    DOI: 10.1021/acs.chemmater.9b01565

  • A map of the inorganic ternary metal nitrides ( CNGMD Highlight)
    W. Sun, C. Bartel, E. Arca, S. Bauers, B. Matthews, B. Orvananos, B.R. Chen, M.F. Toney, L.T. Schelhas, W. Tumas, J. Tate, A. Zakutayev, S. Lany, A. Holder, and G. Ceder, Nature Materials, 18, 732 (2019).
    DOI: 10.1038/s41563-019-0396-2

  • Ternary nitride semiconductors in the rocksalt crystal structure ( CNGMD Highlight)
    S.R. Bauers, A. Holder, W. Sun, C.L. Melamed, R. Woods-Robinson, J. Mangum, J. Perkins, W. Tumas, B. Gorman, A. Tamboli, G. Ceder, S. Lany, and A. Zakutayev, Proceedings of the National Academy of Sciences (PNAS), (2019). DOI: 10.1073/pnas.1904926116

  • Synthesis of lanthanum tungsten oxynitride perovskite thin films
    K. Talley, J. Mangum, C. Perkins, R. Woods-Robinson, A. Mehta, B. Gorman, G. Brennecka, and A. Zakutayev, Advanced Electronic Materials, 5, 1900214 (2019).
    DOI: 10.1002/aelm.201900214

  • Self-combustion synthesis of novel metastable ternary molybdenum nitrides
    J. Odahara, W. Sun, A. Miura, N.C. Rosero-Navarro, M. Nagao, I. Tanaka, G. Ceder, and K. Tadanaga, ACS Materials Letters, 64 (2019).
    DOI: 10.1021/acsmaterialslett.9b00057

  • Composition, structure, and properties of MgxZr2-xN2 thin films
    S.R. Bauers, D.M. Hamann, A. Patterson, J.D. Perkins, K.R. Talley, and A. Zakutayev, Japanese Journal of Applied Physics, 58, SC1015 (2019).
    DOI: 10.7567/1347-4065/ab0f0f

  • Zn2SbN3: Growth and characterization of a metastable photoactive semiconductor
    E. Arca, J.D. Perkins, S. Lany, A. Mis, B.-R. Chen, P. Dippo, J.L. Partridge, W. Sun, A. Holder, A.C. Tamboli, M.F. Toney, L.T. Schelhas, G. Ceder, W. Tumas, G. Teeter, and A. Zakutayev, Materials Horizons (2019).
    DOI: 10.1039/C9MH00369J

  • Interplay between composition, electronic structure, disorder, and doping due to dual sublattice mixing in nonequilibrium synthesis of ZnSnN2:O
    J. Pan, J. Cordell, G.J. Tucker, A.C. Tamboli, A. Zakutayev, and S. Lany, Advanced Materials, 31, 1807406 (2019).
    DOI: 10.1002/adma.201807406

  • Combinatorial nitrogen gradients in sputtered thin films
    Y. Han, B. Matthews, D. Roberts, K. Talley, S.R. Bauers, C. Perkins, Q. Zhang, and A. Zakutayev, ACS Combinatorial Science, 20, 436 (2018).
    DOI: 10.1021/acscombsci.8b00035

  • Enhanced piezoelectric response of AlN via CrN alloying
    S. Manna, K. Talley, P. Gorai, J. Mangum, A. Zakutayev, G. Brennecka, V. Stevanovic, and C.V. Ciobanu, Physical Review Applied, 9, 034026 (2018).
    DOI: 10.1103/PhysRevApplied.9.034026

  • Redox-mediated stabilization in zinc molybdenum nitrides ( CNGMD Highlight)
    E. Arca, S. Lany, J.D. Perkins, C. Bartel, J. Mangum, W. Sun, A. Holder, G. Ceder, B. Gorman, G. Teeter, W. Tumas, and A. Zakutayev, J. American Chemical Society, on-line, (2018).
    DOI: 10.1021/jacs.7b12861

  • Semiconducting cubic titanium nitride in the Th3P4 structure
    V.S. Bhadram, H. Liu, E. Xu, T. Li, V.B. Prakapenka, R. Hrubiak, S. Lany, and T. A. Strobel, Physical Review Materials, 2 (2018).

  • Thermodynamic routes to novel metastable nitrogen-rich nitrides ( CNGMD Highlight)
    W. Sun, A. Holder, B. Orvananos, E. Arca, A. Zakutayev, S. Lany, and G. Ceder, Chemistry of Materials, 29, (2017).
    DOI: 10.1021/acs.chemmater.7b02399

  • Computationally driven two-dimensional materials design: What is next?
    J. Pan, S. Lany, and Y. Qi, ACS Nano (2017).
    DOI: 10.1021/acsnano.7b04327

  • Design of metastable tin titanium nitride semiconductor alloys ( CNGMD Highlight)
    A. Bikowski, S. Siol, J. Gu, A. Holder, J.S. Mangum, B. Gorman, W. Tumas, S. Lany, and A. Zakutayev, Chemistry of Materials, 29 (2017).
    DOI: 10.1021/acs.chemmater.7b02122

  • The thermodynamic scale of inorganic crystalline metastability ( CNGMD Highlight)
    W. Sun, S.T. Dacek, S.P. Ong, G. Hautier, A. Jain, W.D. Richards, A.C. Gamst, K.A. Persson, and G. Ceder, Science Advances, 2, e1600225 (2016).
    DOI: 10.1126/sciadv.1600225

  • Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures
    C.M. Caskey, A. Holder, S. Shulda, S.T. Christensen, D. Diercks, C.P. Schwartz, D. Biagioni, D. Nordlund, A. Kukliansky, A. Natan, D. Prendergast, B. Ovrananos, W. Sun, X.W. Zhang, G. Ceder, D.S. Ginley, J.D. Perkins, V. Stevanovic, S. Pylypenko, S. Lany, R.M. Richards, and A. Zakutayev, J. Chem. Phys., 144, 144201 (2016).
    DOI: 10.1063/1.4945561

  • Design of nitride semiconductors for solar energy conversion ( CNGMD Highlight)
    A. Zakutayev, J. Mater. Chem. A, 4 (2016).
    DOI: 10.1039/C5TA09446A

  • Semiconducting properties of spinel tin nitride and other IV3N4 polymorphs ( CNGMD Highlight)
    C.M. Caskey, J.A. Seabold, V. Stevanović, M. Ma, W.A. Smith, D.S. Ginley, N.R. Neale, R.M. Richards, S. Lany, and A. Zakutayev, J. Mater. Chem. C, 3 (2014).
    DOI: 10.1039/c4tc02528h

Project 2—Polymorphs and Synthesizability

  • Kinetic Pathways Templated by Low-Temperature Intermediates during Solid-State Synthesis of Layered Oxides
    J. Bai, W. Sun, J. Zhao, D. Wang, P. Xiao, J.Y.P. Ko, A. Huq, G. Ceder, and F. Wang, Chemistry of Materials, (2020)
    DOI: 10.1021/acs.chemmater.0c02568

  • The interplay between thermodynamics and kinetics in the solid-state synthesis of layered oxides
    M. Bianchini, J. Wang, R.J. Clément, B. Ouyang, P. Xiao, D. Kitchaev, T. Shi, Y. Zhang, Y. Wang, H. Kim, M. Zhang, J. Bai, F. Wang, W. Sun, and G. Ceder, Nature Materials, (2020)
    DOI: 10.1038/s41563-020-0688-6

  • The glassy solid as a statistical ensemble of crystalline microstates
    E.B. Jones, and V. Stevanović, npj Computational Materials, 6, 56, (2020)
    DOI: 10.1038/s41524-020-0329-2

  • Freezing water at constant volume and under confinement
    M.J. Powell-Palm, B. Rubinsky, and W. Sun, Communications Physics, 3, 39 (2020).
    DOI: 10.1038/s42005-020-0303-9

  • Crystallization of TiO2 polymorphs from RF-sputtered, amorphous thin-film precursors
    O. Agirseven, D.T. Rivella, J.E.S. Haggerty, P.O. Berry, K. Diffendaffer, A. Patterson, J. Kreb, J.S. Mangum, B.P. Gorman, J.D. Perkins, B.R. Chen, L.T. Schelhas, and J. Tate, AIP Advances, 10, 025109 (2020).
    DOI: 10.1063/1.5140368

  • Templated growth of metastable polymorphs on amorphous substrates with seed layers
    Y. Han, R. Trottier, S. Siol, B. Matthews, M. Young, C.B. Musgrave, S. Lany, J. Tate, Q. Zhang, A.M. Holder, and A. Zakutayev, Physical Review Applied, 13, 014012 (2020).
    DOI: 10.1103/PhysRevApplied.13.014012

  • Utilizing TiO2 amorphous precursors for polymorph selection: An in situ TEM study of phase formation and kinetics
    J.S. Mangum, L.M. Garten, D.S. Ginley, and B.P. Gorman, Journal of the American Ceramic Society, 103, 2899 (2019).
    DOI: 10.1111/jace.16965

  • Non-equilibrium crystallization pathways of manganese oxides in aqueous solution ( CNGMD Highlight)
    W. Sun, D.A. Kitchaev, D. Kramer, and G. Ceder, Nature Communications, 10 (2019).
    DOI: 10.1038/s41467-019-08494-6

  • Selective brookite polymorph formation related to the amorphous precursor state in TiO2 thin films
    J.S. Mangum, O. Agirseven, J.E.S. Haggerty, J.D. Perkins, L.T. Schelhas, D.A. Kitchaev, L.M. Garten, D.S. Ginley, M.F. Toney, J. Tate, and B.P. Gorman, Journal of Non-Crystalline Solids, 505, 109 (2019).
    DOI: 10.1016/j.jnoncrysol.2018.10.049

  • Shear-Assisted Formation of Cation-Disordered Rocksalt NaMO2 (M = Fe or Mn)
    T. Shi, P. Xiao, D.-H. Kwon, G. Sai Gautam, K. Chakarawet, H. Kim, S.-H. Bo, and G. Ceder, Chemistry of Materials, 30, 8811, (2018)
    DOI: 10.1021/acs.chemmater.8b03490

  • Metastable rocksalt ZnO is p-type dopable
    A. Goyal, and V. Stevanovic, Physical Review Materials, 2, 084603 (2018).
    DOI: 10.1103/PhysRevMaterials.2.084603

  • Understanding crystallization pathways leading to manganese oxide polymorph formation ( CNGMD Highlight)
    B.-R. Chen, W. Sun, D.A. Kitchaev, J.S. Mangum, V. Thampy, L.M. Garten, D.S. Ginley, B.P. Gorman, K.H. Stone, G. Ceder, M.F. Toney, and L.T. Schelhas, Nature Communications, 9, 2553 (2018).
    DOI: 10.1038/s41467-018-04917-y

  • Electrochemical trapping of metastable Mn3+ ions for activation of MnO2 oxygen evolution catalysts
    Z.M. Chan, D.A. Kitchaev, J. Nelson Weker, C. Schnedermann, K. Lim, G. Ceder, W. Tumas, M.F. Toney, and D.G. Nocera, Proceedings of the National Academy of Sciences of the United States of America, 115, E5261 (2018).
    DOI: 10.1073/pnas.1722235115

  • Revealing and rationalizing the rich polytypism of todorokite MnO2
    X. Hu, D.A. Kitchaev, L. Wu, B. Zhang, Q. Meng, A.S. Poyraz, A.C. Marschilok, E.S. Takeuchi, K.J. Takeuchi, G. Ceder, and Y. Zhu, Journal of the American Chemical Society, 140, 6961 (2018).
    DOI: 10.1021/jacs.8b02971

  • Thermodynamic limit for synthesis of metastable inorganic materials
    M. Aykol, S. Dwaraknath, W. Sun, and K.A. Persson, Science Advances, 4, eaaq0148 (2018).
    DOI: 10.1126/sciadv.aaq0148

  • Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis
    V. Stevanovic, R. Trottier, F. Therrien, C.B. Musgrave, A. Holder, and P. Graf, Physical Review Materials, 2, 033802 (2018).
    DOI: 10.1103/PhysRevMaterials.2.033802

  • ZnxMn1−xO solid solutions in the rocksalt structure: Optical, charge transport, and photoelectrochemical properties
    V.S. Bhadram, Q. Cheng, C.K. Chan, Y. Liu, S. Lany, K. Landskron, and T. A. Strobel, ACS Applied Energy Materials, 1 (2018).
    DOI: 10.1021/acsaem.7b00084

  • High-fraction brookite films from amorphous precursors ( CNGMD Highlight)
    J. Haggerty, L.T. Schelhas, D.A. Kitchaev, J. Mangum, L. Garten, W. Sun, K. Stone, J.D. Perkins, M.F. Toney, G. Ceder, D.S. Ginley, B. Gorman, and J. Tate, Scientific Reports, 7 (2017).
    DOI: 10.1038/s41598-017-15364-y

  • Polymorphism in elemental silicon: Probabilistic interpretation of the realizability of metastable structures
    E. Jones and V. Stevanovic, Physical Review B, 96 (2017).
    DOI: 10.1103/PhysRevB.96.184101

  • Induction time of a polymorphic transformation
    W. Sun, and G. Ceder, CrystEngComm, 19, 4576 (2017).
    DOI: 10.1039/c7ce00766c

  • Thermodynamics of phase selection in MnO2 framework structures through alkali intercalation and hydration ( CNGMD Highlight)
    D.A. Kitchaev, S.T. Dacek, W. Sun, and G. Ceder, Journal of the American Chemical Society, 139, 2672 (2016).
    DOI: 10.1021/jacs.6b11301

  • Influence of amorphous structure on polymorphism in vanadia ( CNGMD Highlight)
    K. Stone, L.T. Schelhas, L. Garten, B. Shyam, A. Mehta, P.F. Ndione, D.S. Ginley, and M.F. Toney, APL Materials, 4, 076103 (2016).
    DOI: 10.1063/1.4958674

  • A computational approach for epitaxial polymorph stabilization through substrate selection ( CNGMD Highlight)
    H. Ding, S. Dwaraknath, L. Garten, D.S. Ginley, and K.A. Persson, ACS Applied Materials and Interfaces, 8 (2016).
    DOI: 10.1021/acsami.6b01630

  • Sampling polymorphs of ionic solids using random superlattices ( CNGMD Highlight)
    V. Stevanovic, Physical Review Letters, 116, 075503 (2016).
    DOI: 10.1103/PhysRevLett.116.075503

  • Energetics of MnO2 polymorphs in density functional theory ( CNGMD Highlight)
    D.A. Kitchaev, H. Peng, Y. Liu, J. Sun, J.P. Perdew, and G. Ceder, Physical Review B, 93, 045132 (2016).
    DOI: 10.1103/PhysRevB.93.045132

  • Nature of activated manganese oxide for oxygen evolution
    M. Huynh, C. Shi, S.J.L. Billinge, and D.G. Nocera, J. American Chemical Society 137, 14887 (2015).
    DOI: 10.1021/jacs.5b06382

Project 3—Chalcogenide Alloys

  • Sputtered p-Type CuxZn1–xS Back Contact to CdTe Solar Cells
    R. Woods-Robinson, T. Ablekim, A. Norman, S. Johnston, K.A. Persson, M.O. Reese, W.K. Metzger, and A. Zakutayev, ACS Applied Energy Materials, 3, 5427, (2020)
    doi: 10.1021/acsaem.0c00413

  • Wide band gap chalcogenide semiconductors
    R. Woods-Robinson, Y. Han, H. Zhang, T. Ablekim, I. Khan, K.A. Persson, and A. Zakutayev, Chemical Reviews (2020).
    DOI: 10.1021/acs.chemrev.9b00600

  • Atomic layer deposition of cubic tin–calcium sulfide alloy films
    C. Yang, X. Zhao, S.B. Kim, L.T. Schelhas, X. Lou, and R. G. Gordon, Journal of Materials Research, 1 (2019).
    DOI: 10.1557/jmr.2019.337

  • Wurtzite Materials in Alloys of Rock Salt Compounds
    Y. Han, S.L. Millican, J. Liu, S.R. Bauers, S. Siol, S. Lany, M. Al-Jassim, C.B. Musgrave, A.M. Holder, and A. Zakutayev, Journal of Materials Research, 1, (2020)

  • Combinatorial Tuning of Structural and Optoelectronic Properties in CuxZn1−xS
    R. Woods-Robinson, Y. Han, J.S. Mangum, C.L. Melamed, B.P. Gorman, A. Mehta, K.A. Persson, and A. Zakutayev, Matter, 1, 862, (2019)

  • High-throughput experimental study of wurtzite Mn1-xZnxO alloys for water splitting applications
    P.F. Ndione, E.L. Ratcliff, S.R. Dey, E.L. Warren, H. Peng, A. Holder, S. Lany, B.P. Gorman, M.M. Al-Jassim, T.G. Deutsch, A. Zakutayev, and D.S. Ginley, ACS Omega, 7436 (2019).
    DOI: 10.1021/acsomega.8b03347

  • Characterization of elastic modulus across the (Al1-xScx)N system using DFT and substrate-effect-corrected nanoindentation
    D. Wu, Y. Chen, S. Manna, K. Talley, A. Zakutayev, G. Brennecka, C.V. Ciobanu, P. Constantine, C.E. Packard, and C.E. Packard, IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control (2018).
    DOI: 10.1109/TUFFC.2018.2862240

  • Zinc-stabilized manganese telluride with wurtzite crystal structure
    Y. Han, A.M. Holder, S. Siol, S. Lany, Q. Zhang, and A. Zakutayev, The Journal of Physical Chemistry C, 122, 18769 (2018).
    DOI: 10.1021/acs.jpcc.8b05233

  • Implications of heterostructural alloying for enhanced piezoelectric performance of (Al,Sc)N
    K.R. Talley, S.L. Millican, J. Mangum, S. Siol, C.B. Musgrave, B. Gorman, A.M. Holder, A. Zakutayev, and G.L. Brennecka, Physical Review Materials, 2, 063802 (2018).
    DOI: 10.1103/PhysRevMaterials.2.063802

  • Stabilization of wide band-gap p-type wurtzite MnTe thin films on amorphous substrates
    S. Siol, Y. Han, J. Mangum, P. Schulz, A.M. M. Holder, T.R. Klein, M.F.A.M. van Hest, B. Gorman, and A. Zakutayev, J. Mater. Chem. C, 6, 6297 (2018).
    DOI: 10.1039/c8tc01828f

  • Negative pressure polymorphs made by heterostructural alloying ( CNGMD Highlight)
    S. Siol, A. Holder, J. Steffes, L.T. Schelhas, K.H. Stone, L. Garten, J.D. Perkins, P.A. Parilla, M.F. Toney, B.D. Huey, W. Tumas, S. Lany, and A. Zakutayev, Science Advances, 4, eaaq1442 (2018).
    DOI: 10.1126/sciadv.aaq1442

  • Optoelectronic properties of strontium and barium copper sulfides prepared by combinatorial sputtering
    Y. Han, S. Siol, Q. Zhang, and A. Zakutayev, Chemistry of Materials, 29 (2017).
    DOI: 10.1021/acs.chemmater.7b02475

  • DC and RF performance of AlGaN/GaN/SiC MOSHEMTs with deep sub-micron T-gates and atomic layer epitaxy MgCaO gate dielectric
    H. Zhou, X. Lou, K. Sutherlin, J. Summers, S.B. Kim, K.D. Chabak, R.G. Gordon, and P.D. Ye, IEEE Electron Device Letters, 38 (2016).
    DOI: 10.1109/LED.2017.2746338

  • Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn1-x CaxSe ( CNGMD Highlight)
    B.E. Matthews, A.M. Holder, L.T. Schelhas, S. Siol, J.W. May, M.R. Forkner, D. Vigil-Fowler, M.F. Toney, J.D. Perkins, B.P. Gorman, A. Zakutayev, S. Lany, and J. Tate, Journal of Materials Chemistry A (2017).
    DOI: 10.1039/c7ta03694a

  • Enhancement-mode AlGaN/GaN fin-MOSHEMTs on Si substrate with atomic layer epitaxy MgCaO
    H. Zhou, X. Lou, S.B. Kim, K.D. Chabak, R.G. Gordon and P.D. Ye, IEEE Electron Device Letters, 38 (2017).
    DOI: 10.1109/LED.2017.2731993

  • Novel phase diagram behavior and materials design in heterostructural semiconductor alloys ( CNGMD Highlight)
    A.M. Holder, S. Siol, P.F. Ndione, H. Peng, A.M. Deml, B.E. Mathews, L.T. Schelhas, M.F. Toney, R.G. Gordon, W. Tumas, J.D. Perkins, D.S. Ginley, B.P. Gorman, J. Tate, A. Zakutayev, and S. Lany, Science Advances, 3, e1700270 (2017).
    DOI: 10.1126/sciadv.1700270

  • Solubility limits in quaternary SnTe-based alloys
    S. Siol, A. Holder, B.R. Ortiz, P.A. Parilla, E. Toberer, S. Lany, and A. Zakutayev, RSC Advances, 7, 24747 (2017).
    DOI: 10.1039/c6ra28219a

  • Epitaxial growth of MgxCa1-xO on GaN by atomic layer deposition ( CNGMD Highlight)
    X. Lou, H. Zhou, S.B. Kim, S. Alghamdi, X. Gong, J. Feng, X. Wang, P.D. Ye, and R. Gordon, Nano Letters, 16, 7650 (2016).
    DOI: 10.1021/acs.nanolett.6b03638

  • Total ionizing dose (TID) effects in GaAs MOSFETs with La-based epitaxial gate dielectrics
    S. Ren, M.A. Bhuiyan, J. Zhang, X. Lou, M. Si, X. Gong, R. Jiang, K. Ni, X. Wan, E. Xia, R.G. Gordon, R.A. Reed, D.M. Fleetwood, P. Ye, and T.P. Ma, Transactions on Nuclear Science, on-line (2016). DOI: 10.1109/TNS.2016.2620993

  • Design of semiconducting tetrahedral Mn1-xZnxO alloys and their application to solar water splitting ( CNGMD Highlight)
    H. Peng, P.F. Ndione, D.S. Ginley, A. Zakutayev, and S. Lany, Physical Review X, 5, 021016 (2015).
    DOI: 10.1103/PhysRevX.5.021016

Project 4—Defect Phase Diagrams

  • Defect phase diagram for doping of Ga2O3
    S. Lany, APL Mater., 6, 046103 (2018).
    DOI: 10.1063/1.5019938

  • The electronic entropy of charged defect formation and its impact on thermochemical redox cycles
    S. Lany, J. Chem. Phys, 148 (2018).
    DOI: 10.1063/1.5022176

  • Structure property relationships in PLD grown Ga2O3 thin films ( CNGMD Highlight)
    L.M. Garten, A. Zakutayev, J.D. Perkins, B.P. Gorman, P.F. Ndione, and D.S. Ginley, MRS Communications, 6, 348 (2016).
    DOI: 10.1557/mrc.2016.50

  • The effect of sub-oxide phases on the transparency of tin-doped gallium oxide
    K. Lim, L.T. Schelhas, S.C. Siah, R.E. Brandt, A. Zakutayev, S. Lany, B. Gorman, C. Sun, D.S. Ginley, T. Buonassisi, and M.F. Toney, APL Materials, 109, 141909 (2016).
    DOI: 10.1063/1.4964638

  • Dopant activation in Sn-doped Ga2O3 investigated by X-ray absorption spectroscopy
    S.C. Siah, R.E. Brandt, K. Kim, L.T. Schelhas, R. Jaramillo, M.D. Heinemann, D. Chua, J. Wright, J.D. Perkins, C.U. Segree, R.G. Gordon, M.F. Toney, and T. Buonassisi, Applied Physics Letters 107, 252103 (2015).
    DOI: 10.1063/1.4938123

Project 5—Perovskite-Inspired Search

  • Origin of pronounced nonlinear band gap behavior in lead−tin hybrid perovskite alloys
    A. Goyal, S. McKechnie, D. Pashov, W. Tumas, M. van Schilfgaarde, and V. Stevanovic, Chemistry of  Materials, 30, 3920 (2018).
    DOI: 10.1021/acs.chemmater.8b01695

  • Rapid photovoltaic materials measurements through Bayesian parameter estimation
    R.E. Brandt, R.C. Kurchin, V. Steinmann, D. Kitchaev, C. Roat, S. Levcenco, G. Ceder, T. Unold, and T. Buonassisi, Joule, 1 (2017).
    DOI: 10.1016/j.joule.2017.10.001

  • Strongly enhanced photovoltaic performance and defect physics of air-stable bismuth oxyiodide (BiOI)
    R.L.Z. Hoye, L.C. Lee, R.C. Kurchin, T.N. Hug, K.H.L. Zhang, M. Sponseller, L. Nienhaus, R.E. Brandt, J. Jean, J.A. Polizzotti, A. Kursumovic, M.G. Bawendi, V. Bulovic, V. Stevanovic, T. Buonassisi, and J.L. MacManus-Driscoll, Advanced Materials, on-line, 1702176 (2017).
    DOI: 10.1002/adma.201702176

  • High tolerance to iron contamination in lead halide perovskite solar cells
    J.R. Poindexter, R.L.Z. Hoye, L. Nienhaus, R.C. Kurchin, A.E. Morishige, E.E. Looney, A. Osherov, J.P. Correa-Baena, B. Lai, V. Bulovic, V. Stevanovic, M.G. Bawendi, and T. Buonassisi, ACS Nano, 11 (2017).
    DOI: 10.1021/acsnano.7b02734

  • Searching for 'defect tolerant' PV materials: Combined theoretical and experimental screening
    R.E. Brandt, J.R. Poindexter, R.C. Kurchin, P. Gorai, R.L.Z. Hoye, L. Nienhaus, M.W.B. Wilson, J.A. Polizzotti, R. Sereika, R. Zaltauskas, L.C. Lee, J.L. MacManus-Driscoll, M.G. Bawendi, V. Stevanovic, and T. Buonassisi, Chemistry of Materials, Article ASAP (2017).
    DOI: 10.1021/acs.chemmater.6b05496

  • Determining interface properties limiting open-circuit voltage in heterojunction solar cells
    R.E. Brandt, N.M. Mangan, J.V. Li, Y.S. Lee, and T. Buonassisi, Journal of Applied Physics, 121, 185301 (2017).
    DOI: 10.1063/1.4982752

  • Perovskite-inspired photovoltaic materials: Toward best practices in materials characterization and calculations
    R.L.Z. Hoye, P. Schulz, L.T. Schelhas, A.M. Holder, K.H. Stone, J.D. Perkins, D. Vigil-Fowler, S. Siol, D.O. Scanlon, A. Zakutayev, A. Walsh, I.C. Smith, B.C. Melot, R.C. Kurchin, Y. Wang, W. Tumas, S. Lany, V. Stevanovic, M.F. Toney, and T. Buonassisi, Chemistry of Materials, 29, 1964 (2016).
    DOI: 10.1021/acs.chemmater.6b03852

  • Methylammonium bismuth iodide as a lead-free, stable hybrid organic-inorganic solar absorber
    R.L.Z. Hoye, R.E. Brandt, A. Osherov, V. Stevanovic, S.D. Stranks, M.W.B. Wilson, H. Kim, A.J. Akey, J.D. Perkins, R.C. Kurchin, J.R. Poindexter, E.N. Wang, M.G. Bawendi, V. Bulovic, and T. Buonassisi, Chem. Eur. J., 22, 2605 (2015).
    DOI: 10.1002/chem.201505055

  • Investigation of bismuth triiodide (BiI3) for photovoltaic applications ( CNGMD Highlight)
    R.E. Brandt, R.C. Kurchin, R.L.Z. Hoye, J.R. Poindexter, M.W.B. Wilson, S. Sulekar, F. Lenahan, P.X.T. Yen, V. Stevanovic, J.C. Nino, M.G. Bawendi, and T. Buonassisi, J. Physical Chemistry Letters 6, 4279 (2015).
    DOI: 10.1021/acs.jpclett.5b02022

  • Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites ( CNGMD Highlight)
    R.E. Brandt, V. Stevanovic, D.S. Ginley, and T. Buonassisi, MRS Communications, 5 (2015).
    DOI: 10.1557/mrc.2015.26

  • Substrate-controlled band positions in CH3NH3PbI3 perovskite films
    E.M. Miller, Y. Zhao, C.C. Mercado, S.K. Saha, J.M. Luther, K. Zhu, V. Stevanovic, C.L. Perkins, and J. van de Lagemaat, Phys. Chem. Chem. Phys. 16, 22122 (2014).
    DOI: 10.1039/c4cp03533j

Project 6—Outreach and Dissemination

  • The 2019 Materials by Design Roadmap
    K. Alberi, M. Buongiorno Nardelli, A. Zakutayev, L. Mitas, S. Curtarolo, A. Jain, M. Fornari, N. Marzari, I. Takeuchi, M. Green, M. Kanatzidis, M.F. Toney, S. Butenko, B. Meredig, S. Lany, U. Kattner, A. Davydov, E.S. Toberer, V. Stevanovic, A. Walsh, N.-G. Park, A. Aspuru-Guzik, D.P. Tabor, J. Nelson, J. Murphy, A. Setlur, J. Gregoire, H. Li, R. Xiao, A. Ludwig, L.W. Martin, A.M. Rappe, S.-H. Wei, and J. Perkins, J. Phys. D: Appl. Phys., 52, 013001 (2018).
    DOI: 10.1088/1361-6463/aad926

  • An open experimental database for exploring inorganic materials
    A. Zakutayev, N. Wunder, M. Schwarting, J.D. Perkins, R. White, K. Munch, W. Tumas, and C. Phillips, Scientific Data, 5, 180053 (2018).
    DOI: 10.1038/sdata.2018.53

Project 7—Foundational Tools

  • COMBIgor: Data-analysis package for combinatorial materials science
    K.R. Talley, S.R. Bauers, C.L. Melamed, M.C. Papac, K.N. Heinselman, I. Khan, D.M. Roberts, V. Jacobson, A. Mis, G.L. Brennecka, J.D. Perkins, and A. Zakutayev, ACS Combinatorial Science, 21, 537 (2019).
    DOI: 10.1021/acscombsci.9b00077

  • Connection between Mott physics and crystal structure in a series of transition metal binary compounds
    N. Lanata, T.-H. Lee, Y.-X. Yao, V. Stevanovic, and V. Dobrosavljevic, npj Computational Materials, 5, 30 (2019).
    DOI: 10.1038/s41524-019-0169-0

  • Bayesim: A tool for adaptive grid model fitting with Bayesian inference
    R. Kurchin, G. Romano, and T. Buonassis, Computer Physics Communications, on-line (2018).
    DOI: 10.1016/j.cpc.2019.01.022

  • The role of decomposition reactions in assessing first-principles predictions of solid stability
    C.J. Bartel, A.W. Weimer, S. Lany, C.B. Musgrave, and A.M. Holder, npj Computational Materials, 5 (2019).
    DOI: 10.1038/s41524-018-0143-2

  • Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature dependent materials chemistry ( CNGMD Highlight)
    C.J. Bartel, S.L. Millican, A.M. Deml, J.R. Rumptz, W. Tumas, A.W. Weimer, S. Lany, V. Stevanovic, C.B. Musgrave, and A.M. Holder, Nature Communications, 9, 4168 (2018).
    DOI: 10.1038/s41467-018-06682-4

  • Evaluation of thermodynamic equations of state across chemistry and structure in the materials project
    K.L. Latimer, S. Dwaraknath, K. Matthew, and K. Persson, Computational Materials, 4 (2018).
    DOI: 10.1038/s41524-018-0091-x

  • Automated algorithms for band gap analysis from optical absorption spectra
    M. Schwarting, S. Siol, K. Talley, A. Zakutayev, and C. Phillips, Materials Discovery, 10, 43 (2017).
    DOI: 10.1016/

  • Efficient first-principles prediction of solid stability: Towards chemical accuracy
    Y. Zhang, D.A. Kitchaev, J. Yang, T. Chen, S.T. Dacek, R. Sarmiento-Perez, M.A.L. Marques, H. Peng, G. Ceder, J.P. Perdew, and J. Sun, Computational Materials, 4 (2018).
    DOI: 10.1038/s41524-018-0065-z

  • Correlative Raman spectroscopy and focused ion beam for targeted phase boundary analysis of titania polymorphs
    J. Mangum, L.H. Chan, U. Schmidt, L.M. Garten, D.S. Ginley, and B.P. Gorman, Ultramicroscopy, 188, 48 (2018).
    DOI: 10.1016/j.ultramic.2018.02.007

  • A topological screening heuristic for low-energy, high-index surfaces
    W. Sun and G. Ceder, Surface Science, 669 (2017).

  • Selection metric for photovoltaic materials screening based on detailed-balance analysis
    B. Blank, T. Kirchartz, S. Lany, and U. Rau, Physical Review Applied, 8 (2017).
    DOI: 10.1103/PhysRevApplied.8.024032

  • Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
    K. Mathew, J.H. Montoya, A. Faghaninia, S. Dwaraknath, M. Aykol, H. Tang, I.-H. Chu, T. Smidt, B. Bocklund, M. Horton, J. Dagdelen, B. Wood, Z.-K. Liu, J. Neaton, S.P. Ong, K.A. Persson, and A. Jain, Computational Materials Science, 139, 140 (2017).
    DOI: 10.1016/j.commatsci.2017.07.030

  • Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods ( CNGMD Highlight)
    B. Kolb, L.C. Lentz, and A.M. Kolpak, Scientific Reports, 7, 1192 (2017).
    DOI: 10.1038/s41598-017-01251-z

  • A computational framework for automation of point defect calculations ( CNGMD Highlight)
    A. Goyal, P. Gorai, H. Peng, S. Lany, and V. Stevanovic, Computational Materials Science, 130, 1 (2017).
    DOI: 10.1016/j.commatsci.2016.12.040

  • Combinatorial in situ photoelectron spectroscopy investigation of Sb2Se3/ZnS heterointerfaces (CNGMD Highlight)
    S. Siol, P. Schulz, M. Young, K.A. Borup, G. Teeter, and A. Zakutayev, Advanced Materials Interfaces, on-line, 1600755 (2016).
    DOI: 10.1002/admi.201600755

Project 8—Polar Materials

  • Origin of Disorder Tolerance in Piezoelectric Materials and Design of Polar Systems
    H. Ling, S.S. Dwaraknath, and K.A. Persson, Chemistry of Materials, 32, 2836, (2020)
    DOI: 10.1021/acs.chemmater.9b04614

  • The existence and impact of persistent ferroelectric domains in MAPbI3
    L.M. Garten, D.T. Moore, S.U. Nanayakkara, O.G. Reid, S. Dwaraknath, P. Schulz, J. Wands, A. Rockett, B. Newell, K. Persson, S. Trolier-McKinstry, and D.S. Ginley, Science Advances, 5 (2019).
    DOI: 10.1126/sciadv.aas9311

  • Structural basis for metastability in amorphous calcium barium carbonate (ACBC)
    M.L. Whittaker, W. Sun, K.A. DeRocher, S. Jayaraman, G. Ceder, and D. Jester, Advanced Functional Materials, 28 (2018).
    DOI: 10.1002/adfm.201704202

  • Theory-guided synthesis of a metastable lead-free piezoelectric polymorph
    L.M. Garten, S. Dwaraknath, J. Walker, J.S. Mangum, P.F. Ndione, Y.U. Park, D.A. Beaton, V. Gopalan, B.P. Gorman, L.T. Schelhas, M.F. Toney, S. Trolier-McKinstry, K. Persson, and D.S. Ginley, Advanced Materials, 30, 1800559 (2018).
    DOI: 10.1002/adma.201800559

Other CNGMD Publications

  • Opto-electronic properties of Co-Zn-Ni-O films deposited by RF-sputtering at ambient-temperature
    J.C. Ford, A. Zakutayev, P.F. Ndione, A.K. Sigdel, N.E. Widjonarko, P.A. Parilla, B. van Zeghbroeck, J.J. Berry, D.S. Ginley, and J.D. Perkins, Journal of Alloys and Compounds, 801, 409 (2019).
    DOI: 10.1016/j.jallcom.2019.05.275

  • An inter-laboratory study of Zn-Sn-Ti-O thin films using high-throughput experimental methods
    J. Hattrick-Simpers, A. Zakutayev, S. Barron, Z. Trautt, N. Nguyen, K. Choudhary, B. DeCost, C. Phillips, G. Kusne, F. Yi, A. Mehta, I. Takeuchi, J. Perkins, and M. Green, ACS Combinatorial Science, on-line (2019).
    DOI: 10.1021/acscombsci.8b00158

  • Bi-containing n-FeWO4 thin films provide the largest photovoltage and highest stability for a sub-2 eV band gap photoanode
    L. Zhou, A. Shinde, S.K. Suram, H.S. Stein, S.R. Bauers, A. Zakutayev, J.S. DuChene, G. Liu, E.A. Peterson, J.B. Neaton, and J.M. Gregoire, ACS Energy Letters, 3, 2769 (2018).
    DOI: 10.1021/acsenergylett.8b01514

  • Interplay between composition, electronic structure, disorder, and doping due to dual sublattice mixing in nonequilibrium synthesis of ZnSnN2:O
    J. Pan, J. Cordell, G.J. Tucker, A.C. Tamboli, A. Zakutayev, and S. Lany, Advanced Materials, 31, 1807406 (2019).
    DOI: 10.1002/adma.201807406

  • Electron doping of proposed kagome quantum spin liquid produces localized states in the band gap
    Q. Liu, Q. Yao, Z.A. Kelly, C.M. Pasco, T.M. McQueen, S. Lany, and A. Zunger, Physical Review Letters, 121 (2018).
    DOI: 10.1103/PhysRevLett.121.186402

  • Assessing high-throughput descriptors for prediction of transparent conductors
    R. Woods-Robinson, D. Broberg, A. Faghaninia, A. Jain, S. Dwaraknath, and K.A. Persson, Chemistry of Materials, 30, 8375 (2018).
    DOI: 10.1021/acs.chemmater.8b03529

  • Vapor deposition of transparent, p-type cuprous iodide via a two-step conversion process
    R. Heasley, L.M. Davis, D. Chua, C.M. Chang, and R.G. Gordon, ACS Applied Energy Materials, 1, 6953 (2018).
    DOI: 10.1021/acsaem.8b01363

  • Obtaining a low and wide atomic layer deposition window (150-275 °C) for In2O3 films using an InIII amidinate and H2O
    S.B. Kim, A. Jayaraman, D. Chua, L.M. Davis, S.-L. Zheng, X. Zhao, S. Lee, and R.G. Gordon, Chem. Eur. J., 24, 9525 (2018).
    DOI: 10.1002/chem.201802317

  • Total ionizing dose responses of GaN-based HEMTs with different channel thicknesses and MOSHEMTs with epitaxial MgCaO as gate dielectric
    M.A. Bhuiyan, H. Zhou, S.J. Chang, X. Lou, X. Gong, R. Jiang, H. Gong, E.X. Zhang, C.H. Won, J.W. Lim, J.H. Lee, R.G. Gordon, R.A. Reed, D.M. Fleetwood, P. Ye, and T.P. Ma, IEEE Transactions on Nuclear Science, 65, 46 (2018).
    DOI: 10.1109/TNS.2017.2774928

  • Direct-liquid-evaporation chemical vapor deposition of nanocrystalline cobalt metal for nanoscale copper interconnect encapsulation
    J. Feng, X. Gong, X. Lou, and R. Gordon, Applied Materials & Interfaces, 9, 10914 (2017).
    DOI: 10.1021/acsami.7b01327

  • Amorphous oxides as electron transport layers in Cu(In,Ga)Se2 superstrate devices
    M.D. Heinemann, M.F.A.M. van Hest, M. Contreras, J.D. Perkins, A. Zakutayev, C.A. Kaufmann, T. Unold, D.S. Ginley, and J.J. Berry, physica status solidi (a), 1600870 (2017).
    DOI: 10.1002/pssa.201600870

  • Electronic structure of Cu2O, Cu4O3 and CuO: A joint experimental and theoretical study
    Y. Wang, S. Lany, J. Ghangaja, Y. Fagot, Y. P. Chen, F. Soldera, D. Howart, F. Mucklich, and J.F. Pierson, Physical Review B, 94, (2016).
    DOI: 10.1103/PhysRevB.94.245418

  • Tuning the physical properties of amorphous In-Zn-Sn-O thin films using combinatorial sputtering
    P.F. Ndione, A. Zakutayev, M. Kumar, C.E. Packard, J.J. Berry, J.D. Perkins, and D.S. Ginley, MRS Communications, 6, 360 (2016).
    DOI: 10.1557/mrc.2016.57

  • Band-diagram and rate analysis of thin-film spinel LiMn2O4 formed by electrochemical conversion of ALD-grown MnO
    M.J. Young, H.-D. Schnabel, A.M. Holder, S.M. George, and C.B. Musgrave, Advanced Functional Materials, 26, (2016).
    DOI: 10.1002/adfm.201602773

  • High performance InAlN/GaN MOSHEMTs enabled by atomic layer epitaxial MgCaO as gate dielectric
    H. Zhou, X. Lou, N.J. Conrad, M. Si, H. Wu, S. Alghamdi, S. Guo, R.G. Gordon, and P.D. Ye, IEEE Electron Device Letters, 37 (2016).
    DOI: 10.1109/LED.2016.2537198

  • Revisiting the valence and conduction band size dependence of PbS quantum dot thin films
    E.M. Miller, D.M. Kroupa, J. Zhang, P. Schulz, A.R. Marshall, A. Kahn, S. Lany, J.M. Luther, M.C. Beard, C.L. Perkins, and J. van de Lagemaat, ACS Nano, 10 (2016).
    DOI: 10.1021/acsnano.5b06833

  • First-principles design and analysis of an efficient, Pb-free ferroelectric photovoltaic absorber derived from ZnSnO3
    B. Kolb and A.M. Kolpak, Chemistry of Materials, 27, 5899 (2015).
    DOI: 10.1021/acs.chemmater.5b01601

  • Semiconducting transition metal oxides ( CNGMD Highlight)
    S. Lany, Journal of Physics: Condensed Matter 27, 283203 (2015).
    DOI: 10.1088/0953-8984/27/28/283203