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.xUniversal 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/ja2034602Structure prediction and targeted synthesis: a new NanN2 diazenide crystalline structure
X. Zhang, A. Zunger, and G. Trimarchi, The Journal of Chemical Physics 133, 19 (2010).
DOI: 10.1063/1.3488440Simple 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.105.075501Altered 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.104.245501Diagrammatic 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.200901811Many-body GW calculation of the oxygen vacancy in ZnO
S. Lany and A. Zunger, Phys. Rev. B 81, 113201 (2010).
DOI: 10.1103/PhysRevB.81.113201Intrinsic 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.81.115311Transport 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.81.075112Long-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).

