Dispersion-correction density functional theory (DFT+D) and spin-orbit coupling (SOC) method into the structural, electronic, optical and mechanical properties of CH3NH3PbI3

Current Status of Emerging PV Technologies: A Comparative Study of Dye-Sensitized, Organic, and Perovskite Solar Cells

(2021) Myrsini Giannouli   INTERNATIONAL JOURNAL OF PHOTOENERGY

Effect of the heat treatment of CH3NH3PbI3 perovskite on its electrical and photoelectric properties

(2021) Dmitriy V. Amasev et al.   MENDELEEV COMMUNICATIONS

Flexible CH3NH3PbI3 perovskite solar cells with high stability based on all inkjet printing

(2021) Bowen Gao et al.   SOLAR ENERGY

Effects of the van der Waals Interactions on Structural and Electronic Properties of CH3NH3(Pb,Sn)(I,Br,Cl)3 Halide Perovskites

(2020) Narasak Pandech et al.   ACS Omega

Surface passivation of perovskite film for efficient solar cells

(2019) Qi Jiang et al.   Nature Photonics

Density functional theory study on the electronic structures and related properties of Ag-doped CH3NH3PbI3 perovskite

(2019) Zi-Wei Xu et al.   Results in Physics

A fluorene-terminated hole-transporting material for highly efficient and stable perovskite solar cells

(2018) Nam Joong Jeon et al.   Nature Energy

Candidate replacements for lead in CH3NH3PbI3 from first principles calculations

(2018) Joshua J. Gabriel et al.   COMPUTATIONAL MATERIALS SCIENCE

How Strong Is the Hydrogen Bond in Hybrid Perovskites?

(2017) Katrine L. Svane et al.   Journal of Physical Chemistry Letters

Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites

(2016) Jung-Hoon Lee et al.   CHEMISTRY OF MATERIALS

The electronic structure of organic–inorganic hybrid perovskite solar cell: A first-principles analysis

(2016) Yu-Yun Pan et al.   COMPUTATIONAL MATERIALS SCIENCE

Dynamical Origin of the Rashba Effect in Organohalide Lead Perovskites: A Key to Suppressed Carrier Recombination in Perovskite Solar Cells?

(2016) Thibaud Etienne et al.   Journal of Physical Chemistry Letters

Direct–indirect character of the bandgap in methylammonium lead iodide perovskite

(2016) Eline M. Hutter et al.   NATURE MATERIALS

Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K

(2015) Mark T. Weller et al.   CHEMICAL COMMUNICATIONS

Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3

(2015) Fan Zheng et al.   NANO LETTERS

High-performance photovoltaic perovskite layers fabricated through intramolecular exchange

(2015) W. S. Yang et al.   SCIENCE

Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3

(2015) Carlo Motta et al.   Nature Communications

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

Mechanical properties of hybrid organic-inorganic CH3NH3BX3 (B = Sn, Pb; X = Br, I) perovskites for solar cell absorbers

(2014) Jing Feng   APL Materials

Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3

(2013) Yun Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?

(2011) Ulf Ryde et al.   DALTON TRANSACTIONS

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

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

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS