Ontology highlight
ABSTRACT:
SUBMITTER: Takaba H
PROVIDER: S-EPMC5364368 | biostudies-literature | 2017 Mar
REPOSITORIES: biostudies-literature
Chemical physics 20170301
Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure, electronic structure, and ionic diffusivity of the partially substituted cubic MA<sub>0.5</sub>X<sub>0.5</sub>PbI<sub>3</sub> (MA = CH<sub>3</sub>NH<sub>3</sub><sup>+</sup>, X = NH<sub>4</sub><sup>+</sup> or (NH<sub>2</sub>)<sub>2</sub>CH<sup>+</sup> or Cs<sup ...[more]