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

  • Redox-mediated stabilization in zinc molybdenum nitrides
    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
    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
    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

  • 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
    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).

  • 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

  • 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

  • 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

  • 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 7—Foundational Tools

  • 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

  • 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

  • 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

Additional CNGMD Publications

  • 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