Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe

Classification of Lattice Defects in the Kesterite Cu2ZnSnS4and Cu2ZnSnSe4Earth-Abundant Solar Cell Absorbers

(2013) Shiyou Chen et al.   ADVANCED MATERIALS

Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds

(2013) J. Buckeridge et al.   COMPUTER PHYSICS COMMUNICATIONS

Identification and design principles of low hole effective mass p-type transparent conducting oxides

(2013) Geoffroy Hautier et al.   Nature Communications

Controlling Bulk Conductivity in Topological Insulators: Key Role of Anti-Site Defects

(2012) D. O. Scanlon et al.   ADVANCED MATERIALS

Transparent conductive CuFeO2 thin films prepared by sol–gel processing

(2012) Hong-Ying Chen et al.   APPLIED SURFACE SCIENCE

On the possibility of p-type SnO2

(2012) David O. Scanlon et al.   JOURNAL OF MATERIALS CHEMISTRY

Cation off-stoichiometry leads to highp-type conductivity and enhanced transparency in Co2ZnO4and Co2NiO4thin films

(2012) A. Zakutayev et al.   PHYSICAL REVIEW B

Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides

(2011) Tula R. Paudel et al.   ADVANCED FUNCTIONAL MATERIALS

Microscopic origins of electron and hole stability in ZnO

(2011) C. Richard A. Catlow et al.   CHEMICAL COMMUNICATIONS

Possible n–type carrier sources in In2O3(ZnO)k

(2011) Haowei Peng et al.   CHEMISTRY OF MATERIALS

Optoelectronic properties of Cu1−xPtxFeO2 (0 ≤ x ≤ 0.05) delafossite for p-type transparent conducting oxide

(2011) Chesta Ruttanapun et al.   CURRENT APPLIED PHYSICS

Understanding the p-type defect chemistry of CuCrO2

(2011) David O. Scanlon et al.   JOURNAL OF MATERIALS CHEMISTRY

Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory

(2011) Mario Burbano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Inverse design approach to hole doping in ternary oxides: Enhancingp-type conductivity in cobalt oxide spinels

(2011) J. D. Perkins et al.   PHYSICAL REVIEW B

Nature of the band gap ofTl2O3

(2011) Aoife B. Kehoe et al.   PHYSICAL REVIEW B

Uncovering the Complex Behavior of Hydrogen inCu2O

(2011) David O. Scanlon et al.   PHYSICAL REVIEW LETTERS

Nature of the Band Gap and Origin of the Conductivity ofPbO2Revealed by Theory and Experiment

(2011) David O. Scanlon et al.   PHYSICAL REVIEW LETTERS

Oxygen vacancies and donor impurities in β-Ga2O3

(2010) J. B. Varley et al.   APPLIED PHYSICS LETTERS

Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4

(2010) Shiyou Chen et al.   APPLIED PHYSICS LETTERS

Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights

(2010) David O. Scanlon et al.   JOURNAL OF CHEMICAL PHYSICS

Conductivity Limits in CuAlO2 from Screened-Hybrid Density Functional Theory

(2010) David O. Scanlon et al.   Journal of Physical Chemistry Letters

Undoped n-Type Cu2O: Fact or Fiction?

(2010) David O. Scanlon et al.   Journal of Physical Chemistry Letters

Origins of Hole Doping and Relevant Optoelectronic Properties of Wide Gap p-Type Semiconductor, LaCuOSe

(2010) Hidenori Hiramatsu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Origin of high-density hole doping and anisotropic hole transport in a wide gap layered semiconductor LaCuOSe studied by first-principles calculations

(2010) Hidenori Hiramatsu et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

Hybrid functional study of proper and improper multiferroics

(2010) A. Stroppa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy

(2010) D. Shin et al.   PHYSICAL REVIEW B

Generalized Koopmans density functional calculations reveal the deep acceptor state ofNOin ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Defect physics ofBaCuChF(Ch=S, Se, Te)p-type transparent conductors

(2010) A. Zakutayev et al.   PHYSICAL REVIEW B

Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory

(2010) Jeremy P. Allen et al.   PHYSICAL REVIEW B

Intrinsic point defects and complexes in the quaternary kesterite semiconductorCu2ZnSnS4

(2010) Shiyou Chen et al.   PHYSICAL REVIEW B

Why nitrogen cannot lead to p-type conductivity in ZnO

(2009) J. L. Lyons et al.   APPLIED PHYSICS LETTERS

Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights

(2009) Shiyou Chen et al.   APPLIED PHYSICS LETTERS

(Cu2S2)(Sr3Sc2O5)−A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.

(2009) David O. Scanlon et al.   CHEMISTRY OF MATERIALS

Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis

(2009) David O. Scanlon et al.   CHEMISTRY OF MATERIALS

Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U

(2009) David O. Scanlon et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles

(2009) Kate G. Godinho et al.   JOURNAL OF MATERIALS CHEMISTRY

Origin of electronic and optical trends in ternaryIn2O3(ZnO)ntransparent conducting oxides(n=1,3,5): Hybrid density functional theory calculations

(2009) Aron Walsh et al.   PHYSICAL REVIEW B

Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional

(2009) A. Stroppa et al.   PHYSICAL REVIEW B

X-ray spectroscopic study of the electronic structure ofCuCrO2

(2009) T. Arnold et al.   PHYSICAL REVIEW B

Origin ofp-type conduction in single-crystalCuAlO2

(2009) J. Tate et al.   PHYSICAL REVIEW B

Effect of Cr substitution on the electronic structure ofCuAl1−xCrxO2

(2009) David O. Scanlon et al.   PHYSICAL REVIEW B

Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors

(2009) Stephan Lany et al.   PHYSICAL REVIEW B

Hydrogen doping in indium oxide: Anab initiostudy

(2009) Sukit Limpijumnong et al.   PHYSICAL REVIEW B

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

(2009) David O. Scanlon et al.   PHYSICAL REVIEW LETTERS

Intrinsicn-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study ofIn2O3,SnO2, and ZnO

(2009) Péter Ágoston et al.   PHYSICAL REVIEW LETTERS

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Structures, Physical Properties, and Chemistry of Layered Oxychalcogenides and Oxypnictides

(2008) Simon J. Clarke et al.   INORGANIC CHEMISTRY

A comparative study of the electronic structures of SrCu2O2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy

(2008) K. G. Godinho et al.   JOURNAL OF MATERIALS CHEMISTRY

Molecular Dynamics Study of the Temperature-Dependent Optical Kerr Effect Spectra and Intermolecular Dynamics of Room Temperature Ionic Liquid 1-Methoxyethylpyridinium Dicyanoamide

(2008) Zhonghan Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic, Energetic, and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl2O4: A DFT+U Study

(2008) Aron Walsh et al.   Journal of Physical Chemistry C

Screened hybrid density functionals for solid-state chemistry and physics

(2008) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

(2008) Fumiyasu Oba et al.   PHYSICAL REVIEW B

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Sources of Electrical Conductivity inSnO2

(2008) Abhishek Kumar Singh et al.   PHYSICAL REVIEW LETTERS