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

Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals andG0W0

(2014) Karim Steiner et al.   PHYSICAL REVIEW B

PredictiveGWcalculations using plane waves and pseudopotentials

(2014) Jiří Klimeš et al.   PHYSICAL REVIEW B

Ionization Potentials of Solids: The Importance of Vertex Corrections

(2014) Andreas Grüneis et al.   PHYSICAL REVIEW LETTERS

Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo

(2013) S. Poncé et al.   COMPUTATIONAL MATERIALS SCIENCE

First-principles study of valence band offsets at ZnSnP2/CdS, ZnSnP2/ZnS, and related chalcopyrite/zincblende heterointerfaces

(2013) Yoyo Hinuma et al.   JOURNAL OF APPLIED PHYSICS

Combined Theoretical and Experimental Study of Band-Edge Control of Si through Surface Functionalization

(2013) Yan Li et al.   Journal of Physical Chemistry C

Band offsets, Schottky barrier heights, and their effects on electronic devices

(2013) John Robertson   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

Assessing capability of semiconductors to split water using ionization potentials and electron affinities only

(2013) Vladan Stevanović et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Erratum: Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory [Phys. Rev. B86, 035134 (2012)]

(2013) Wei Chen et al.   PHYSICAL REVIEW B

Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study

(2013) Yoyo Hinuma et al.   PHYSICAL REVIEW B

Valence band offsets at zinc-blende heterointerfaces with misfit dislocations: A first-principles study

(2013) Yoyo Hinuma et al.   PHYSICAL REVIEW B

Band offsets between ZnGeN2, GaN, ZnO, and ZnSnN2and their potential impact for solar cells

(2013) Atchara Punya et al.   PHYSICAL REVIEW B

Convergence of density and hybrid functional defect calculations for compound semiconductors

(2013) Haowei Peng et al.   PHYSICAL REVIEW B

Strong Renormalization of the Electronic Band Gap due to Lattice Polarization in theGWFormalism

(2013) Silvana Botti et al.   PHYSICAL REVIEW LETTERS

Anti-ferrodistortive-Like Oxygen-Octahedron Rotation Induced by the Oxygen Vacancy in Cubic SrTiO3

(2012) Minseok Choi et al.   ADVANCED MATERIALS

Importance of the correct Fermi energy on the calculation of defect formation energies in semiconductors

(2012) D. West et al.   APPLIED PHYSICS LETTERS

Ionization potentials of (112) and (112¯) facet surfaces of CuInSe2and CuGaSe2

(2012) Yoyo Hinuma et al.   PHYSICAL REVIEW B

Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory

(2012) Wei Chen et al.   PHYSICAL REVIEW B

Band discontinuities at Si-TCO interfaces from quasiparticle calculations: Comparison of two alignment approaches

(2012) B. Höffling et al.   PHYSICAL REVIEW B

Mapping Band Alignment across Complex Oxide Heterointerfaces

(2012) Bo-Chao Huang et al.   PHYSICAL REVIEW LETTERS

Absolute deformation potentials and robustab initiomodel for band shifts induced by (001) biaxial strain in group IIIA-VA semiconductors

(2011) Eugene S. Kadantsev et al.   APPLIED PHYSICS LETTERS

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN

(2011) Poul Georg Moses et al.   JOURNAL OF CHEMICAL PHYSICS

Quasiparticle band offsets of semiconductor heterojunctions from a generalized marker method

(2011) Chandrima Mitra et al.   PHYSICAL REVIEW B

Limits to doping in oxides

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

Band convergence and linearization error correction of all-electronGWcalculations: The extreme case of zinc oxide

(2011) Christoph Friedrich et al.   PHYSICAL REVIEW B

Point defects in ZnO: an approach from first principles

(2011) Fumiyasu Oba et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Band offsets of semiconductor heterostructures: A hybrid density functional study

(2010) Amita Wadehra et al.   APPLIED PHYSICS LETTERS

Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory

(2010) Aron Walsh et al.   JOURNAL OF MATERIALS CHEMISTRY

Band offsets of polar and nonpolar GaN/ZnO heterostructures determined by synchrotron radiation photoemission spectroscopy

(2010) J. W. Liu et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Doping of hexagonal boron nitride via intercalation: A theoretical prediction

(2010) Fumiyasu Oba et al.   PHYSICAL REVIEW B

Hybrid functional studies of the oxygen vacancy inTiO2

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

Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach

(2010) Bi-Ching Shih et al.   PHYSICAL REVIEW LETTERS

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

Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors

(2009) Yong-Hua Li et al.   APPLIED PHYSICS 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

Valence band offset of the ZnO/AlN heterojunction determined by x-ray photoemission spectroscopy

(2008) T. D. Veal et al.   APPLIED PHYSICS LETTERS

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

(2008) Fumiyasu Oba et al.   PHYSICAL REVIEW B

Dielectric properties and excitons for extended systems from hybrid functionals

(2008) Joachim Paier et al.   PHYSICAL REVIEW B

Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory

(2008) R. Shaltaf et al.   PHYSICAL REVIEW LETTERS

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS