Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite

Perspective: Theory and simulation of hybrid halide perovskites

(2017) Lucy D. Whalley et al.   JOURNAL OF CHEMICAL PHYSICS

Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity

(2017) Aron Walsh et al.   Journal of Physical Chemistry Letters

Photo-induced ferroelectric switching in perovskite CH3NH3PbI3films

(2017) Peiqi Wang et al.   Nanoscale

Terawatt-scale photovoltaics: Trajectories and challenges

(2017) Nancy M. Haegel et al.   SCIENCE

Colloidally prepared La-doped BaSnO 3 electrodes for efficient, photostable perovskite solar cells

(2017) Seong Sik Shin et al.   SCIENCE

Defect Engineering in Multinary Earth-Abundant Chalcogenide Photovoltaic Materials

(2017) Donghyeop Shin et al.   Advanced Energy Materials

The Steady Rise of Kesterite Solar Cells

(2017) Suzanne K. Wallace et al.   ACS Energy Letters

Effect of Internal Electric Fields on Charge Carrier Dynamics in a Ferroelectric Material for Solar Energy Conversion

(2016) Madeleine R. Morris et al.   ADVANCED MATERIALS

Photovoltaics with Ferroelectrics: Current Status and Beyond

(2016) Charles Paillard et al.   ADVANCED MATERIALS

Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells

(2016) Keith T. Butler et al.   APPLIED PHYSICS LETTERS

Synthesis and Characterization of Cu3(Sb1–xAsx)S4 Semiconducting Nanocrystal Alloys with Tunable Properties for Optoelectronic Device Applications

(2016) Robert B. Balow et al.   CHEMISTRY OF MATERIALS

BaCu2Sn(S,Se)4: Earth-Abundant Chalcogenides for Thin-Film Photovoltaics

(2016) Donghyeop Shin et al.   CHEMISTRY OF MATERIALS

Re-entrant relaxor ferroelectricity of methylammonium lead iodide

(2016) Haiyan Guo et al.   CURRENT APPLIED PHYSICS

Quantifying Thermal Disorder in Metal–Organic Frameworks: Lattice Dynamics and Molecular Dynamics Simulations of Hybrid Formate Perovskites

(2016) Katrine L. Svane et al.   Journal of Physical Chemistry C

Predicting Band Gaps with Hybrid Density Functionals

(2016) Alejandro J. Garza et al.   Journal of Physical Chemistry Letters

Photovoltaic materials: Present efficiencies and future challenges

(2016) A. Polman et al.   SCIENCE

A review of defects and disorder in multinary tetrahedrally bonded semiconductors

(2016) Lauryn L Baranowski et al.   SEMICONDUCTOR SCIENCE AND TECHNOLOGY

Photovoltaic Device with over 5% Efficiency Based on an n-Type Ag2 ZnSnSe4 Absorber

(2016) Talia Gershon et al.   Advanced Energy Materials

Distant-Atom Mutation for Better Earth-Abundant Light Absorbers: A Case Study of Cu2BaSnSe4

(2016) Zewen Xiao et al.   ACS Energy Letters

Bournonite PbCuSbS3 : Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity

(2015) Yongkwan Dong et al.   CHEMPHYSCHEM

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

(2015) Sergey V. Levchenko et al.   COMPUTER PHYSICS COMMUNICATIONS

Synthesis and Characterization of Bournonite PbCuSbS3 Nanocrystals

(2015) Kaya Wei et al.   CRYSTAL GROWTH & DESIGN

Ferroelectric materials for solar energy conversion: photoferroics revisited

(2015) Keith T. Butler et al.   Energy & Environmental Science

Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3

(2015) Fan Zheng et al.   NANO LETTERS

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

(2015) Arvid Conrad Ihrig et al.   NEW JOURNAL OF PHYSICS

Electron-hole diffusion lengths > 175 μm in solution-grown CH3NH3PbI3single crystals

(2015) Qingfeng Dong et al.   SCIENCE

Ionic transport in hybrid lead iodide perovskite solar cells

(2015) Christopher Eames et al.   Nature Communications

Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites

(2015) Riley E. Brandt et al.   MRS Communications

A low-temperature order-disorder transition in Cu2ZnSnS4 thin films

(2014) Jonathan J. S. Scragg et al.   APPLIED PHYSICS LETTERS

Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT

(2014) Tangui Le Bahers et al.   Journal of Physical Chemistry C

Neutron Diffraction and X-ray Absorption Fine Structure Evidence for Local Lattice Distortions and Aperiodic Antisite Substitution in Cu2ZnSnS4 Nanoparticles

(2014) Francisco J. Espinosa-Faller et al.   Journal of Physical Chemistry C

Defect Tolerant Semiconductors for Solar Energy Conversion

(2014) Andriy Zakutayev et al.   Journal of Physical Chemistry Letters

Organometallic Halide Perovskites: Sharp Optical Absorption Edge and Its Relation to Photovoltaic Performance

(2014) Stefaan De Wolf et al.   Journal of Physical Chemistry Letters

Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells

(2014) Jarvist M. Frost et al.   NANO LETTERS

The emergence of perovskite solar cells

(2014) Martin A. Green et al.   Nature Photonics

The behaviour of 180° polarization switching in BaTiO3 from first principles calculations

(2013) Hai-You Huang et al.   COMPUTATIONAL MATERIALS SCIENCE

Indications of short minority-carrier lifetime in kesterite solar cells

(2013) I. L. Repins et al.   JOURNAL OF APPLIED PHYSICS

Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber

(2013) S. D. Stranks et al.   SCIENCE

Arising applications of ferroelectric materials in photovoltaic devices

(2013) Yongbo Yuan et al.   Journal of Materials Chemistry A

Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles

(2013) Federico Brivio et al.   APL Materials

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Structure and transport properties of stephanite (Ag5SbS4) according to antimony nuclear quadrupole resonance

(2012) A. Yu. Orlova et al.   JETP LETTERS

A beginner's guide to the modern theory of polarization

(2012) Nicola A. Spaldin   JOURNAL OF SOLID STATE CHEMISTRY

A Detrimental Reaction at the Molybdenum Back Contact in Cu2ZnSn(S,Se)4 Thin-Film Solar Cells

(2012) Jonathan J. Scragg et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

Wide bandgap tunability in complex transition metal oxides by site-specific substitution

(2012) Woo Seok Choi et al.   Nature Communications

Inverse Design of High Absorption Thin-Film Photovoltaic Materials

(2012) Liping Yu et al.   Advanced Energy Materials

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Efficient integration for all-electron electronic structure calculation using numeric basis functions

(2009) V. Havu et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Progress in sulfosalt research

(2009) Herbert Dittrich et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

Accurate solid-state band gaps via screened hybrid electronic structure calculations

(2008) Edward N. Brothers et al.   JOURNAL OF CHEMICAL PHYSICS

SrTiO3andBaTiO3revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals

(2008) Roman Wahl et al.   PHYSICAL REVIEW B