Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3

Materials for solar fuels and chemicals

(2017) Joseph H. Montoya et al.   NATURE MATERIALS

Ultra-thin Cu 2 ZnSnS 4 solar cell by pulsed laser deposition

(2017) Andrea Cazzaniga et al.   SOLAR ENERGY MATERIALS AND SOLAR CELLS

Perovskite Chalcogenides with Optimal Bandgap and Desired Optical Absorption for Photovoltaic Devices

(2017) Ming-Gang Ju et al.   Advanced Energy Materials

Beyond 11% Efficient Sulfide Kesterite Cu2ZnxCd1–xSnS4 Solar Cell: Effects of Cadmium Alloying

(2017) Chang Yan et al.   ACS Energy Letters

Direct solar-to-hydrogen conversion via inverted metamorphic multi-junction semiconductor architectures

(2017) James L. Young et al.   Nature Energy

Bandgap Control via Structural and Chemical Tuning of Transition Metal Perovskite Chalcogenides

(2016) Shanyuan Niu et al.   ADVANCED MATERIALS

Alloying and Defect Control within Chalcogenide Perovskites for Optimized Photovoltaic Application

(2016) Weiwei Meng et al.   CHEMISTRY OF MATERIALS

Performance Limits of Photoelectrochemical CO2 Reduction Based on Known Electrocatalysts and the Case for Two-Electron Reduction Products

(2016) Peter C. K. Vesborg et al.   CHEMISTRY OF MATERIALS

Unravelling Small-Polaron Transport in Metal Oxide Photoelectrodes

(2016) Alexander J. E. Rettie et al.   Journal of Physical Chemistry Letters

Synthesis and Characterization of an Earth-Abundant Cu2BaSn(S,Se)4 Chalcogenide for Photoelectrochemical Cell Application

(2016) Donghyeop Shin et al.   Journal of Physical Chemistry Letters

Dielectric function and double absorption onset of monoclinic Cu 2 SnS 3 : Origin of experimental features explained by first-principles calculations

(2016) Andrea Crovetto et al.   SOLAR ENERGY MATERIALS AND SOLAR CELLS

Hybrid organic–inorganic H2-evolving photocathodes: understanding the route towards high performance organic photoelectrochemical water splitting

(2016) Francesco Fumagalli et al.   Journal of Materials Chemistry A

Chalcogenide perovskites – an emerging class of ionic semiconductors

(2016) Samanthe Perera et al.   Nano Energy

Extracting large photovoltages from a-SiC photocathodes with an amorphous TiO2 front surface field layer for solar hydrogen evolution

(2015) Ibadillah A. Digdaya et al.   Energy & Environmental Science

Holistic design guidelines for solar hydrogen production by photo-electrochemical routes

(2015) Mikaël Dumortier et al.   Energy & Environmental Science

A monolithically integrated, intrinsically safe, 10% efficient, solar-driven water-splitting system based on active, stable earth-abundant electrocatalysts in conjunction with tandem III–V light absorbers protected by amorphous TiO2 films

(2015) Erik Verlage et al.   Energy & Environmental Science

Crystalline TiO2: A Generic and Effective Electron-Conducting Protection Layer for Photoanodes and -cathodes

(2015) Bastian Mei et al.   Journal of Physical Chemistry C

Chalcogenide Perovskites for Photovoltaics

(2015) Yi-Yang Sun et al.   NANO LETTERS

Heats of formation of solids with error estimation: The mBEEF functional with and without fitted reference energies

(2015) Mohnish Pandey et al.   PHYSICAL REVIEW B

Anharmonic stabilization and band gap renormalization in the perovskiteCsSnI3

(2015) Christopher E. Patrick et al.   PHYSICAL REVIEW B

Optical properties and surface characterization of pulsed laser-deposited Cu 2 ZnSnS 4 by spectroscopic ellipsometry

(2015) Andrea Crovetto et al.   THIN SOLID FILMS

Efficient direct solar-to-hydrogen conversion by in situ interface transformation of a tandem structure

(2015) Matthias M. May et al.   Nature Communications

Calculated optical absorption of different perovskite phases

(2015) Ivano E. Castelli et al.   Journal of Materials Chemistry A

Recent advances in semiconductors for photocatalytic and photoelectrochemical water splitting

(2014) Takashi Hisatomi et al.   CHEMICAL SOCIETY REVIEWS

Efficient Water-Splitting Device Based on a Bismuth Vanadate Photoanode and Thin-Film Silicon Solar Cells

(2014) Lihao Han et al.   ChemSusChem

Modeling Practical Performance Limits of Photoelectrochemical Water Splitting Based on the Current State of Materials Research

(2014) Linsey C. Seitz et al.   ChemSusChem

2-Photon tandem device for water splitting: comparing photocathode first versus photoanode first designs

(2014) Brian Seger et al.   Energy & Environmental Science

The structural diversity of ABS3 compounds with d0 electronic configuration for the B-cation

(2014) John A. Brehm et al.   JOURNAL OF CHEMICAL PHYSICS

mBEEF: An accurate semi-local Bayesian error estimation density functional

(2014) Jess Wellendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Chloride Inclusion and Hole Transport Material Doping to Improve Methyl Ammonium Lead Bromide Perovskite-Based High Open-Circuit Voltage Solar Cells

(2014) Eran Edri et al.   Journal of Physical Chemistry Letters

How to represent crystal structures for machine learning: Towards fast prediction of electronic properties

(2014) K. T. Schütt et al.   PHYSICAL REVIEW B

Amorphous TiO2 coatings stabilize Si, GaAs, and GaP photoanodes for efficient water oxidation

(2014) S. Hu et al.   SCIENCE

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

(2014) Ivano E. Castelli et al.   Advanced Energy Materials

An analysis of the optimal band gaps of light absorbers in integrated tandem photoelectrochemical water-splitting systems

(2013) Shu Hu et al.   Energy & Environmental Science

Photoelectrochemistry of core–shell tandem junction n–p+-Si/n-WO3microwire array photoelectrodes

(2013) Matthew R. Shaner et al.   Energy & Environmental Science

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Using TiO2 as a Conductive Protective Layer for Photocathodic H2 Evolution

(2013) Brian Seger et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Amorphous Si Thin Film Based Photocathodes with High Photovoltage for Efficient Hydrogen Production

(2013) Yongjing Lin et al.   NANO LETTERS

Stability and bandgaps of layered perovskites for one- and two-photon water splitting

(2013) Ivano E Castelli et al.   NEW JOURNAL OF PHYSICS

Unexpected Stable Stoichiometries of Sodium Chlorides

(2013) W. Zhang et al.   SCIENCE

Metal sulphide semiconductors for photocatalytic hydrogen production

(2013) Kai Zhang et al.   Catalysis Science & Technology

Solar Hydrogen Generation with Wide-Band-Gap Semiconductors: GaP(100) Photoelectrodes and Surface Modification

(2012) Bernhard Kaiser et al.   CHEMPHYSCHEM

The Computational Materials Repository

(2012) David D. Landis et al.   COMPUTING IN SCIENCE & ENGINEERING

New cubic perovskites for one- and two-photon water splitting using the computational materials repository

(2012) Ivano E. Castelli et al.   Energy & Environmental Science

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

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

Addressing the terawatt challenge: scalability in the supply of chemical elements for renewable energy

(2012) Peter C. K. Vesborg et al.   RSC Advances

Solar Water Splitting: Progress Using Hematite (α-Fe2O3) Photoelectrodes

(2011) Kevin Sivula et al.   ChemSusChem

Computational screening of perovskite metal oxides for optimal solar light capture

(2011) Ivano E. Castelli et al.   Energy & Environmental Science

Azobenzene-Functionalized Carbon Nanotubes As High-Energy Density Solar Thermal Fuels

(2011) Alexie M. Kolpak et al.   NANO LETTERS

Highly active oxide photocathode for photoelectrochemical water reduction

(2011) Adriana Paracchino et al.   NATURE MATERIALS

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma et al.   PHYSICAL REVIEW B

Effect of substituting of S for O: The sulfide perovskiteBaZrS3investigated with density functional theory

(2009) Joseph W. Bennett et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS