Publications

Principal investigators of the Center for Next Generation of Materials by Design publish results of their scientific research within the center. Below are citations of these publications—with links to the abstracts and/or full papers.

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

  • 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
    Project 5

  • 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
    Project 0

  • Thermodynamics of phase selection in MnO2 framework structures through alkali intercalation and hydration
    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
    Project 2

  • A computational framework for automation of point defect calculations
    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
    Project 7

  • 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, 245418 (2016).
    DOI: 10.1103/PhysRevB.94.245418
    Project 0

  • 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
    Project 0

  • Epitaxial growth of MgxCa1-xO on GaN by atomic layer deposition
    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
    Project 3

  • Combinatorial in situ photoelectron spectroscopy investigation of Sb2Se3/ZnS heterointerfaces
    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 7

  • Structure property relationships in PLD grown Ga2O3 thin films
    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
    Project 4

  • The thermodynamic scale of inorganic crystalline metastability
    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
    Project 1

  • 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
    Project 3

  • 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
    Project 4

  • 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, on-line, (2016)
    DOI: 10.1002/adfm.201602773
    Project 0

  • Influence of amorphous structure on polymorphism in vanadia
    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
    Project 2

  • A computational approach for epitaxial polymorph stabilization through substrate selection
    H. Ding, S. Dwaraknath, L. Garten, D.S. Ginley, and K.A. Persson, ACS Applied Materials and Interfaces, on-line (2016).
    DOI: 10.1021/acsami.6b01630
    Project 2

  • 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, on-line (2016).
    DOI: 10.1109/LED.2016.2537198
    Project 0

  • 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
    Project 1

  • Sampling polymorphs of ionic solids using random superlattices
    V. Stevanovic, Physical Review Letters, 116, 075503 (2016).
    DOI: 10.1103/PhysRevLett.116.075503
    Project 2

  • 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, on-line (2016).
    DOI: 10.1021/acsnano.5b06833
    Project 0

  • Energetics of MnO2 polymorphs in density functional theory
    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
    Project 2

  • Design of nitride semiconductors for solar energy conversion
    A. Zakutayev, J. Mater. Chem. A, on-line (2016).
    DOI: 10.1039/C5TA09446A
    Project 1

  • 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 4

  • 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
    Project 5

  • 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: http://dx.doi.org/10.1021/jacs.5b06382
    Thrust 3—Incorporating Metastability
    Project 2

  • Investigation of bismuth triiodide (BiI3) for photovoltaic applications
    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: http://dx.doi.org/10.1021/acs.jpclett.5b02022
    Project 5

  • 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: http://dx.doi.org/10.1021/acs.chemmater.5b01601
    Project 0

  • Semiconducting transition metal oxides
    S. Lany, Journal of Physics: Condensed Matter 27, 283203 (2015).
    DOI: http://dx.doi.org/10.1088/0953-8984/27/28/283203
    Project 0

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

  • Design of semiconducting tetrahedral Mn1-xZnxO alloys and their application to solar water splitting
    H. Peng, P.F. Ndione, D.S. Ginley, A. Zakutayev, and S. Lany, Physical Review X 5, 021016 (2015).
    DOI: http://dx.doi.org/10.1103/PhysRevX.5.021016
    Project 0

  • Semiconducting properties of spinel tin nitride and other IV3N4 polymorphs
    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, (2014) on-line
    DOI: http://dx.doi.org/10.1039/c4tc02528h
    Project 1

  • 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: http://dx.doi.org/10.1039/c4cp03533j
    Project 5