Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations

Alternative, Lead-free, Hybrid Organic–Inorganic Perovskites for Solar Applications: A DFT Analysis

(2015) Giacomo Giorgi et al.   CHEMISTRY LETTERS

Prediction of Stable Nitride Perovskites

(2015) Rafael Sarmiento-Pérez et al.   CHEMISTRY OF MATERIALS

Ferroelectric Polarization of CH3NH3PbI3: A Detailed Study Based on Density Functional Theory and Symmetry Mode Analysis

(2015) Alessandro Stroppa et al.   Journal of Physical Chemistry Letters

Chalcogenide Perovskites for Photovoltaics

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

Metal-halide perovskites for photovoltaic and light-emitting devices

(2015) Samuel D. Stranks et al.   Nature Nanotechnology

Tin perovskite/fullerene planar layer photovoltaics: improving the efficiency and stability of lead-free devices

(2015) Kenneth P. Marshall et al.   Journal of Materials Chemistry A

Halide perovskite materials for solar cells: a theoretical review

(2015) Wan-Jian Yin et al.   Journal of Materials Chemistry A

Temperature dependence of hole conductor free formamidinium lead iodide perovskite based solar cells

(2015) Sigalit Aharon et al.   Journal of Materials Chemistry A

Review of recent progress in chemical stability of perovskite solar cells

(2015) Guangda Niu et al.   Journal of Materials Chemistry A

Near-band-edge optical responses of solution-processed organic–inorganic hybrid perovskite CH3NH3PbI3on mesoporous TiO2electrodes

(2014) Yasuhiro Yamada et al.   Applied Physics Express

Strain effects on the band gap and optical properties of perovskite SrSnO3 and BaSnO3

(2014) David J. Singh et al.   APPLIED PHYSICS LETTERS

Formamidinium lead trihalide: a broadly tunable perovskite for efficient planar heterojunction solar cells

(2014) Giles E. Eperon 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

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

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

Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers

(2014) Federico Brivio et al.   PHYSICAL REVIEW B

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

Steric engineering of metal-halide perovskites with tunable optical band gaps

(2014) Marina R. Filip et al.   Nature Communications

Structural transition and unusually strong antiferromagnetic superexchange coupling in perovskite KAgF3

(2013) Dominik Kurzydłowski et al.   CHEMICAL COMMUNICATIONS

Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties

(2013) Constantinos C. Stoumpos et al.   INORGANIC CHEMISTRY

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

(2013) James E. Saal et al.   JOM

First-principles structural design of superhard materials

(2013) Xinxin Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Small Photocarrier Effective Masses Featuring Ambipolar Transport in Methylammonium Lead Iodide Perovskite: A Density Functional Analysis

(2013) Giacomo Giorgi et al.   Journal of Physical Chemistry Letters

Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications

(2013) Jacky Even et al.   Journal of Physical Chemistry Letters

Ab initioscreening methodology applied to the search for new permanent magnetic materials

(2013) Nedko Drebov et al.   NEW JOURNAL OF PHYSICS

Electronic band structure, phonons, and exciton binding energies of halide perovskites CsSnCl3, CsSnBr3, and CsSnI3

(2013) Ling-yi Huang 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

Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications

(2013) Tom Baikie et al.   Journal of Materials Chemistry A

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

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

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

All-solid-state dye-sensitized solar cells with high efficiency

(2012) In Chung et al.   NATURE

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

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9%

(2012) Hui-Seon Kim et al.   Scientific Reports

Computational screening of perovskite metal oxides for optimal solar light capture

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

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

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

Opportunities and challenges for first-principles materials design and applications to Li battery materials

(2011) Gerbrand Ceder   MRS BULLETIN

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

(2011) Rickard Armiento et al.   PHYSICAL REVIEW B

KAgF3, K2AgF4 and K3Ag2F7: important steps towards a layered antiferromagnetic fluoroargentate(II),

(2009) Zoran Mazej et al.   CRYSTENGCOMM

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

(2009) Akihiro Kojima et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY