Easily doped p-type, low hole effective mass, transparent oxides

High throughput first-principles calculations of bixbyite oxides for TCO applications

(2014) Nasrin Sarmadian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structure and defect properties ofB6Ofrom hybrid functional and many-body perturbation theory calculations: A possible ambipolar transparent conductor

(2014) J. B. Varley et al.   PHYSICAL REVIEW B

Band alignment of semiconductors from density-functional theory and many-body perturbation theory

(2014) Yoyo Hinuma et al.   PHYSICAL REVIEW B

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Band gap engineering of In2O3 by alloying with Tl2O3

(2013) David O. Scanlon et al.   APPLIED PHYSICS LETTERS

Hybrid Hartree-Fock density functional study of charged point defects in ferroelectric PbTiO3

(2013) Takahiro Shimada et al.   PHYSICAL REVIEW B

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

(2013) Geoffroy Hautier et al.   Nature Communications

Oxide Semiconductor Thin-Film Transistors: A Review of Recent Advances

(2012) E. Fortunato et al.   ADVANCED MATERIALS

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

First principles high throughput screening of oxynitrides for water-splitting photocatalysts

(2012) Yabi Wu et al.   Energy & Environmental Science

A simplified approach to the band gap correction of defect formation energies: Al, Ga, and In-doped ZnO

(2012) R. Saniz et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Past achievements and future challenges in the development of optically transparent electrodes

(2012) Klaus Ellmer   Nature Photonics

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Limits to doping in oxides

(2011) J. Robertson et al.   PHYSICAL REVIEW B

Screening for high-performance piezoelectrics using high-throughput density functional theory

(2011) Rickard Armiento et al.   PHYSICAL REVIEW B

From computational discovery to experimental characterization of a high hole mobility organic crystal

(2011) Anatoliy N. Sokolov et al.   Nature Communications

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

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

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

Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations

(2009) A. Schleife et al.   APPLIED PHYSICS LETTERS

Fundamentals of zinc oxide as a semiconductor

(2009) Anderson Janotti et al.   REPORTS ON PROGRESS IN PHYSICS

Doping asymmetry in wide-bandgap semiconductors: Origins and solutions

(2008) Yanfa Yan et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Determination of the branch-point energy of InN: Chemical trends in common-cation and common-anion semiconductors

(2008) P. D. C. King et al.   PHYSICAL REVIEW B