Strain induced electronic structure variation in methyl-ammonium lead iodide perovskite.

ABSTRACT: Methyl-ammonium lead iodide perovskite (CH₃NH₃PbI₃) has drawn great attention due to its excellent photovoltaic properties. Because of its loosely compacted structure, the structural, electronic and optical properties of CH₃NH₃PbI₃ are sensitive to external modulations. Strain effects on CH₃NH₃PbI₃ are fully investigated by the first principles calculations. The results indicate that the inorganic framework deforms under compression or stretch and the embedded organic CH₃NH₃+ molecules rotate correspondingly. A band gap oscillation and a new structural phase in response to the external strain were observed for the first time. These phenomena are explained with the nonlin

SUBMITTER: Zhang L 

PROVIDER: S-EPMC5958122 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature