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—with links to the abstracts and/or full papers.

  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).
    Project 5

  2. 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
    Project 1

  3. 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).
    Project 0

  4. 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).
    Project 5

  5. Semiconducting transition metal oxides
    S. Lany, Journal of Physics: Condensed Matter 27, 283203 (2015).
    Project 0

  6. 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).
    Project 0

  7. 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).
    Project 5

  8. 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).
    Thrust 3—Incorporating Metastability
    Project 2

  9. 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

  10. 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

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

  12. 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

  13. 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

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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 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

  33. 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
    Project 0

  34. 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
    Project 5

  35. 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
    Project 5

  36. 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
    Project 3

  37. Novel phase diagram behavior and materials design in heterostructural semiconductor alloys
    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

  38. 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
    Project 5

  39. Computationally driven two-dimensional materials design: What is next?
    J. Pan, S. Lany, and Y. Qi, ACS Nano (2017).
    DOI: 10.1021/acsnano.7b04327
    Project 1

  40. Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn1-x CaxSe
    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
    Project 3

  41. Induction time of a polymorphic transformation
    W. Sun, and G. Ceder, CrystEngComm, 19, 4576 (2017).
    DOI: 10.1039/c7ce00766c
    Project 2

  42. 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
    Project 7

  43. 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).
    Project 7