Skip to main content


Principal investigators of the Center for Inverse Design published results of their scientific research within the Center. Below is a complete list of citations for Center publications, with links to the papers.


  • Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements
    F. Yan, X. Zhang, Y.G. Yu, L. Yu, A. Nagaraja, T.O. Mason, and A. Zunger, Nature Communications, 6, 7308 (2015).
    DOI: 10.1038/ncomms8308

  • 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: 10.1103/PhysRevX.5.021016

  • Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
    R. Gautier, X. Zhang, L. Hu, Y. Lin, T.O. Sunde, D. Chon, L.D. Marks, K.R. Poeppelmeier, and A. Zunger, Nature Chemistry, 7, 308 (2015).
    DOI: 10.1038/NCHEM.2207

  • Design meets nature: Tetrahedrite solar absorbers
    J. Heo, R. Ravichandran, C.F. Reidy, J. Tate, J.F. Wager, and D.A. Keszler, Advanced Energy Materials, 5, 1401506 (2015).
    DOI: 10.1002/aenm.201401506

  • Evaluation of defects in cuprous oxide through exciton luminescence imaging
    L. Frazer, E.J. Lenferink, K.B. Chang, K.R. Poeppelmeier, N.P. Stern, and J.B. Ketterson, J. Luminenscence, 159, 294, (2015).
    DOI: 10.1016/j.jlumin.2014.11.035

  • Sensitized zinc cobalt oxide spinel p-type photoelectrode
    C.C. Mercado, A. Zakutayev, K. Zhu, C.J. Flynn, J.F. Cahoon, and A.J. Nozik, J. Phys. Chem. C, 118, 25340 (2014).
    DOI: 10.1021/jp508153j

  • A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces
    L. Yu and A. Zunger, Nature Communications, 5, 5118 (2014).
    DOI: 10.1038/ncomms6118

  • Modeling amorphous thin films: Kinetically limited minimization
    P. Zawadzki, J.D. Perkins, and S. Lany, Physical Review B, 90, 094203 (2014).
    DOI: 10.1103/PhysRevB.90.094203

  • Experimental characterization of a theoretically-designed candidate p-type transparent conducting oxide: Li-doped Cr2MnO4
    A.R. Nagaraja, K.H. Stone, M.F. Toney, H. Peng, S. Lany, and T.O. Mason, Chemistry of Materials, 26, 4598 (2014).
    DOI: 10.1021/cm501974t

  • Photoionization cross section of 1s orthoexcitons in cuprous oxide
    L. Frazer, K.B. Chang, K.R. Poeppelmeier, and J.B. Ketterson, Physical Review B, 89, 245203 (2014).
    DOI: 10.1103/PhysRevB.89.245203

  • Variations of ionization potential and electron affinity as a function of surface orientation: The case of orthorhombic SnS
    V. Stevanovic, K. Hartman, R. Jaramillo, S. Ramanathan, T. Buonassis, and P. Graf, Applied Physics Letters, 104, 211603 (2014).
    DOI: 10.1063/1.4879558

  • Hidden spin polarization in inversion-symmetric bulk crystals
    X. Zhang, Q. Liu, J.W. Luo, A.J. Freeman, and A. Zunger, Nature Physics, 10, 387 (2014).
    DOI: 10.1038/nphys2933

  • Structural and electronic modification of photovoltaic SnS by alloying
    J. Vidal, S. Lany, J. Francis, R. Kokenyesi, and J. Tate, Journal of Applied Physics, 115, 113507 (2014).
    DOI: 10.1063/1.4868974

  • Polymorphism, band-structure, band-lineup, and alloy energetics of the Group II oxides and sulfides MgO, ZnO, CdO, MgS, ZnS, CdS
    S. Lany, Proceedings of SPIE (Oxide-Based Materials and Devices V), 8987, 89870K (2014).
    DOI: 10.1117/12.2043587

  • Enhanced thermoelectric performance of synthetic tetrahedrites
    J. Heo, G. Laurita, S. Muir, M.A. Subramanian, and D.A. Keszler, Chemistry of Materials, online (2014).
    DOI: 10.1021/cm404026k

  • Self-doping and electrical conductivity in spinel oxides: Experimental validation of doping rules
    Y.Z. Shi, P.F. Ndione, L.Y. Lim, D. Sokaras, T.C. Weng, A.R. Nagaraja, A.G. Karydas, J.D. Perkins, T.O. Mason, D.S. Ginley, A. Zunger, and M.F. Toney, Chemistry of Materials, online (2014).
    DOI: 10.1021/cm404031k

  • Assessing capability of semiconductors to split water using ionization potentials and electron affinities only
    V. Stevanovic, S. Lany, D.S. Ginley, W. Tumas, and A. Zunger, Phys. Chem. Chem. Phys., online (2013).
    DOI: 10.1039/c3cp54589j

  • Removal of copper vacancies in cuprous oxide single crystals grown by the floating zone method
    K.B. Chang, L. Frazer, J.J. Schwartz, J.B. Ketterson, and K.R. Poeppelmeier, Crystal Growth and Design, 13, 4914 (2013).
    DOI: 10.1021/cg401081m

  • Control of the electrical properties in spinel oxides by manipulating the cation disorder
    P.F. Ndione, Y.Z. Shi, V. Stevanovic, A. Zakutayev, S. Lany, P.A. Parilla, J.D. Perkins, J.J. Berry, D.S. Ginley, and M.F. Toney, Advanced Functional Materials, online (2013).
    DOI: 10.1002/adfm.201302535

  • Genetic design of enhanced valley splitting towards a spin qubit in silicon
    L. Zhang, J.-W. Luo, A. Saraiva, B. Koiller, and A. Zunger, Nat. Commun. 4, 2396 (2013).
    DOI: 10.1038/ncomms3396

  • Mapping the orbital wavefunction of the surface states in three-dimensional topological insulators
    Yue Cao, J.A. Waugh, X.-W. Zhang, J.-W. Luo, Q. Wang, T.J. Reber, S.K. Mo, Z. Xu, A. Yang, J. Schneeloch, G. Gu, M. Brahlek, N. Bansal, S. Oh, A. Zunger, D.S. Dessau, Nature Physics, 9 (2013).
    DOI: 10.1038/nphys2685

  • Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation
    H. Peng and Stephan Lany, Physical Review B 87, 174113 (2013).
    DOI: 10.1103/PhysRevB.87.174113

  • Development and application of an instrument for spatially resolved Seebeck coefficient measurements
    A. Zakutayev, F.J. Luciano, P. Bollinger, A.K. Sigdel, P.F. Ndione, J.D. Perkins, J.J. Berry, P.A. Parilla, and D.S. Ginley, Review of Scientific Instruments 84, 053905 (2013).
    DOI: 10.1063/1.4804634

  • KAg11(VO4)4 as a candidate p-type transparent conducting oxide
    J. Im, G. Trimarchi, H. Peng, A.J. Freeman, V. Cloet, A. Raw, and K.R. Poeppelmeier, J. Chem. Phys. 138, 194703 (2013).
    DOI: 10.1063/1.4804556

  • Li-doped Cr2MnO4: A new p-type transparent conducting oxide by Computational Materials Design
    H. Peng, A. Zakutayev, S. Lany, T.R. Paudel, M. d'Avezac, P.F. Ndione, J.D. Perkins, D.S. Ginley, A.R. Nagaraja, N.H. Perry, T.O. Mason, A. Zunger, Advanced Functional Materials, (2013).
    DOI: 10.1002/adfm.201300807

  • Crystal structures and metastability of carbon-boron compounds C3B and C5B
    A. Mikhaylushkin, X. Zhang, and A. Zunger, Physical Review B, 87 (2013).
    DOI: 10.1103/PhysRevB.87.094103

  • Theoretical prediction and experimental realization of new stable V-IX-IV semiconductors using the Inverse Design approach
    A. Zakutayev, X. Zhang, A. Nagaraja, L. Yu, S. Lany, T.O. Mason, D.S. Ginley, and A. Zunger, J. Amer. Chem. Soc. 135 , 27 (2013).
    DOI: 10.1021/ja311599g

  • Band-structure calculations for the 3d transition metal oxides in GW
    S. Lany, Phys. Rev. B, 87, 085112 (2013)
    DOI: 10.1103/PhysRevB.87.085112

  • Improved synthesis and characterization of the copper Lyonsite-type compound Cu4−xMo3O12
    A.D. Raw, J.A. Ibers, and K.R. Poeppelmeier, J. Solid State Chemistry 200, 165 (2013)
    DOI: 10.1016/j.jssc.2013.01.017

  • Angle-resolved photoemission and quasiparticle calculation of ZnO: The need for d band shift in oxide semiconductors
    L.Y. Lim, S. Lany, Y.J. Chang, E. Rotenberg, A. Zunger, and M.F. Toney, Phys. Rev. B 86, 235113 (2012).
    DOI: 10.1103/PhysRevB.86.235113

  • Phase equilibria of the zinc oxide – cobalt oxide system in air
    N.H. Perry, and T.O. Mason, J. American Ceramic Society, (2012).
    DOI: 10.1111/jace.12103

  • Highly-tunable nickel cobalt oxide as a low-temperature p-type contact in organic photovoltaic devices
    P.F. Ndione, A. Garcia, N.E. Widjonarko, A.K. Sigdel, K.X. Steirer, D.C. Olson, P.A. Parilla, D.S. Ginley, N.R. Armstrong, R.E. Richards, E.L. Ratcliff, and J.J. Berry, Advanced Energy Materials, (2012).
    DOI: 10.1002/aenm.201200742

  • Earth-abundant Cu-based chalcogenide semiconductors as photovoltaic absorbers
    V. Itthibenchapong, R.S. Kokenyesi, A.J. Ritenour, L.N. Zakharov, S.W. Boettcher, J.F. Wager, and D.A. Keszler, J. Materials Chemistry C, (2012).
    DOI: 10.1039/c2tc00106c

  • Inverse design of high absorption thin-film photovoltaic materials
    L. Yu, R.S. Kokenyesi, D.A. Keszler, and A. Zunger, Adv. Energy Mater. (2012). Published online 27 August 2012.
    DOI: 10.1002/aenm.201200538

  • Large insulating gap in topological insulators induced by negative spin-orbit splitting
    J. Vidal, X.W. Zhang, V. Stevanovic, J.W. Luo, and A. Zunger, Phys. Rev. B 86, 075316 (2012).
    DOI: 10.1103/PhysRevB.86.075316

  • Structural, optical and transport properties of α- and β-Ag3VO4
    V. Cloet, A. Raw, K.R. Poeppelmeier, G. Trimarchi, H. Peng, J. Im, A.J. Freeman, N.H. Perry, T.O. Mason, A. Zakutayev, P. Ndione, D.S. Ginley, and J.D. Perkins, Chem. Mater. 24, 3346–3354 (2012).
    DOI: 10.1021/cm301119c

  • Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics
    X. Zhang, V. Stevanovic, M. d'Avezac, S. Lany, and A. Zunger, Phys. Rev. B, 86, 014109 (2012).
    DOI: 10.1103/PhysRevB.86.014109

  • Semiconducting transition-metal oxides based on d5 cations: theory for MnO and Fe2O3
    H.W. Peng and S. Lany, Phys. Rev. B 85, 201202(R) (2012).
    DOI: 10.1103/PhysRevB.85.201202

  • Syntheses and structure of hydrothermally prepared CsNiX3 (X=Cl, Br, I)
    A.D. Raw, J.A. Ibers, and K.R. Poeppelmeier, Journal of Solid State Chemistry 192, 34–37 (2012).
    DOI: 10.1016/j.jssc.2012.03.037

  • Two-dimensional polaronic behavior in the binary oxides m-HfO2 and m-ZrO2
    K.P. McKenna, M.J. Wolf, A.L. Shluger, S. Lany, and A. Zunger, Physical Review Letters 108, 116403 (2012).
    DOI: 10.1103/PhysRevLett.108.116403

  • Correcting density functional theory for accurate predictions of compound enthalpies of formation: fitted elemental-phase reference energies
    V. Stevanovic, S. Lany, X.W. Zhang, and A. Zunger, Phys. Rev. B 85, 115104 (2012).
    DOI: 10.1103/PhysRevB.85.115104

  • Co3O4–Co2ZnO4 spinels: the case for a solid solution
    N.H. Perry, T.O. Mason, C. Ma, A. Navrotsky, Y.Z. Shi, J.S. Bettinger, M.F. Toney, T.R. Paudel, S. Lany, and A. Zunger, Journal of Solid State Chemistry 190, 143–149 (2012).
    DOI: 10.1016/j.jssc.2012.02.022

  • Cation off-stoichiometry leads to high p-type conductivity and enhanced transparency in Co2ZnO4 and Co2NiO4 thin films
    A. Zakutayev, T.R. Paudel, P.F. Ndione, J.D. Perkins, S. Lany, A. Zunger, and D.S. Ginley, Phys. Rev. B 85, 085204 (2012).
    DOI: 10.1103/PhysRevB.85.085204

  • Identification of potential photovoltaic absorbers based on first-principles spectroscopic screening of materials
    L.P. Yu and A. Zunger, Phys. Rev. Lett., 108, 068701 (2012).
    DOI: 10.1103/PhysRevLett.108.068701

  • Sorting stable versus unstable hypothetical compounds: the case of multi-functional ABX half-Heusler filled tetrahedral structures
    X. Zhang, L. Yu, A. Zakutayev, and A. Zunger, Adv. Funct. Mater. 22, 1425–1435.
    DOI: 10.1002/adfm .201102546

  • Genetic-algorithm discovery of a direct-gap and optically-allowed superstructure from indirect-gap Si and Ge semiconductors
    M. d'Avezac, J.W. Luo, T. Chanier, and A. Zunger, Phys. Rev. Lett. 108, 027401 (2012).
    DOI: 10.1103/PhysRevLett.108.027401

  • Surface origin of high conductivities in undoped In2O3 thin films
    S. Lany, A. Zakutayev, T.O. Mason, J.F. Wager, K.R. Poeppelmeier, J.D. Perkins, J.J. Berry, D.S. Ginley, and A. Zunger, Phys. Rev. Lett. 108, 016802 (2012).
    DOI: 10.1103/PhysRevLett.108.016802

  • Genomic design of strong direct-gap optical transition in Si/Ge core/multishell nanowires
    L. Zhang, M. d'Avezac, J.W. Luo, and A. Zunger, Nano Letter 12, 984 (2012).
    DOI: 10.1021/nl2040892

  • Inverse design approach to hole doping in ternary oxides: Enhancing p-type conductivity in cobalt oxide spinels
    J.D. Perkins, T.R. Paudel, A. Zakutayev, P.F. Ndione, P.A. Parilla, D.L. Young, S. Lany, D.S. Ginley, A. Zunger, N.H. Perry, Y. Tang, M. Grayson, T.O. Mason, J.S. Bettinger, Y.Z. Shi, and M.F. Toney, Phys. Rev. B 84, 205207 (2011).
    DOI: 10.1103/PhysRevB.84.205207

  • Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4 and Ag3VO4 as a case study
    G. Trimarchi, H. Peng, J. Im, A.J. Freeman, V. Cloet, A. Raw, K.R. Poeppelmeier, K. Biswas, S. Lany, and A. Zunger, Phys. Rev. B 84, 165116 (2011).
    DOI: 10.1103/PhysRevB.84.165116

  • Atomic solid state energy scale
    B.D. Pelatt, R. Ravichandran, J.F. Wager, and D.A. Keszler, Journal of the American Chemical Society 133, 16852 (2011).
    DOI: 10.1021/ja204670s

  • Asymmetric cation non-stoichiometry in spinels: site occupancy in Co2ZnO4 and Rh2ZnO4
    T.R. Paudel, S. Lany, M. d'Avezac, A. Zunger, N.H. Perry, A.R. Nagaraja, T.O. Mason, J.S. Bettinger, Y.Z. Shi, and M.F. Toney, Phys. Rev. B 84, 064109 (2011).
    DOI: 10.1103/PhysRevB.84.064109

  • Iron chalcogenide photovoltaic absorbers
    L. Yu, S. Lany, R. Kykyneski, V. Jieratum, R. Ravichandran, B. Pelatt, E. Altschul, H.A.S. Platt, J.F. Wager, D.A. Keszler, and A. Zunger, Advanced Energy Materials 1, 748–753 (2011).
    DOI: 10.1002/aenm.201100351

  • Doping rules and doping prototypes in A2BO4 spinel oxides
    ďAvezac, and A. Zunger, Adv. Funct. Mater. 21, 4493 (2011).
    DOI: 10.1002/adfm.201101469

  • Band or polaron: the hole conduction mechanism in the p-type spinel Rh2ZnO4
    A.R. Nagaraja, N.H. Perry, T.O. Mason, Y. Tang, M. Grayson, T.R. Paudel, S. Lany, and A. Zunger, J. American Ceramic Society  1–6 (2011).
    DOI: 10.1111/j.1551-2916.2011.04771.x

  • Zn-Ni-Co-O wide-bandgap p-type conductive oxides with high work functions
    A. Zakutayev, N.E. Widjonarko, J.D. Perkins, P.A. Parilla, J.J. Berry, and D.S. Ginley, MRS Communications 1, 23 (2011).
    DOI: 10.1557/mrc.2011.9

  • Universal electrostatic origin of cation ordering in A2BO4 spinel oxides
    V. Stevanovic, M. d’Avezac, and A. Zunger, J. Am. Chem Soc. 133, 11649–11654 (2011).
    DOI: 10.1021/ja2034602

  • Structure prediction and targeted synthesis: a new NanN2 diazenide crystalline structure
    X.W. Zhang, A. Zunger, and G. Trimarchi, Journal of Chemical Physics 133, 194504 (2010).
    DOI: 10.1063/1.3488440

  • Simple point-ion electrostatic model explains the cation distribution in spinel oxides
    V. Stevanovic, M. d'Avezac, and A. Zunger, Physical Review Letters 105, 075501 (2010).
    DOI: 10.1103/PhysRevLett.105.075501

  • Altered reactivity and the emergence of ionic metal ordered structures in Li-Cs at high pressures
    X.W. Zhang and A. Zunger, Physical Review Letters 104, 245501 (2010).
    DOI: 10.1103/PhysRevLett.104.245501

  • Diagrammatic separation of different crystal structures of A2BX4 compounds without energy minimization: a pseudopotential orbital radii approach
    X.W. Zhang and A. Zunger, Advanced Functional Materials 20, 1944–1952 (2010).
    DOI: 10.1002/adfm.200901811

  • Many-body GW calculation of the oxygen vacancy in ZnO
    S. Lany and A. Zunger, Phys. Rev. B 81, 113201 (2010).
    DOI: 10.1103/PhysRevB.81.113201

  • Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals
    S.J. Clark, J. Robertson, S. Lany, and A. Zunger, Phys. Rev. B 81, 115311 (2010).
    DOI: 10.1103/PhysRevB.81.115311

  • Transport and band structure studies of crystalline ZnRh2O4
    N. Mansourian-Hadavi, S. Wansom, N.H. Perry, A.R. Nagaraja, T.O. Mason, L.H. Ye, and A.J. Freeman, Physical Review B 81, 075112 (2010).
    DOI: 10.1103/PhysRevB.81.075112

  • Long-range order instead of phase separation in large lattice-mismatch isovalent AX-BX systems
    X.W. Zhang, G. Trimarchi, M. d’Avezac, and A. Zunger, Phys. Rev. B 80, 241202 (2009).
    DOI: 10.1103/PhysRevB.80.241202