Publications

Principal investigators of the Center for Inverse Design publish results of their scientific research within the Center. Below are citations of the most recent Center publications, with links to the abstracts and full papers. Also, under separate headings below are articles that have been accepted by or submitted to a journal. Other technical writings and publications may be accessed within this Web site's SharePoint section, which requires a login and password.

Published

• Cation off-stoichiometry and disorder lead to p-type self-doping 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

• 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

• 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

• 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, 205207 (2011).
  DOI: 10.1103/PhysRevB.84.205207

• Doping rules and doping prototypes in A₂BO₄ spinel oxides
  T.R. Paudel, A. Zakutayev, S. Lany, M. ďAvezac, and A. Zunger, Adv. Funct. Mater. (online), 1–9 (2011).
  DOI: 10.1002/adfm.201101469

• 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. Shi, and M.F. Toney, Phys. Rev. B 84, 064109 (2011).
  DOI: 10.1103/PhysRevB.84.064109

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

• 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

• 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

• 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 Na_nN₂ diazenide crystalline structure
  X. Zhang, A. Zunger, and G. Trimarchi, The Journal of Chemical Physics 133, 19 (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 (2010).
  DOI: 10.1103/PhysRevLett.105.075501

• Altered reactivity and emergence of ionic metal ordered structures in Li-Cs at high pressure
  X. Zhang and A. Zunger, Physical Review Letters 104 (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 functional
  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. Zhang, G. Trimarchi, M. d’Avezac, and A. Zunger, Phys. Rev. B 80, 241202(R) (2009).
  DOI: 10.1103/PhysRevB.80.241202

Accepted

• Sorting stable vs unstable hypothetical compounds: the case of multi-functional ABX Half-Heusler filled tetrahedral structures
  X.W. Zhang, L.P. Yu, A. Zakutayev, and A. Zunger, Advanced Functional Materials, in-press (2011).

• Identification of potential photovoltaic absorbers based on first-principles spectroscopic screening of materials
  L.P. Yu and A. Zunger, Phys. Rev. Lett., in-press (2011).

• Correcting density functional theory for accurate predictions of compound enthalpies of formation: fitted elemental-phase reference energies (FERE)
  V. Stevanovic, S. Lany, X.W. Zhang, and A. Zunger, Phys. Rev. B, in-press (2012).

Submitted

• Discovery of unreported A₂BX₄ metal-chalcogenide compounds via first-principles thermodynamics
  X. Zhang, V. Stevanovic, M. d'Avezac, S. Lany, and A. Zunger, Phys. Rev. B, submitted (2011).

• 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, submitted (2011).

• 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, submitted (2011).

• Semiconducting transition metal oxides based on d5 cations: Theory for MnO and Fe₂O₂
  H. Peng and S. Lany, Phys. Rev. Lett., submitted (2012).

Printable Version

Content Last Updated: February 16, 2012

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