Jump to main content
Jump to site search


Electronic excitation induced hydrogen-bond adjustment and lattice control in organic–inorganic hybrid cubic perovskites: a fixed occupation molecular dynamics study

Author affiliations

Abstract

The organic–inorganic hybrid perovskite has become a new type of semiconductor for low cost and highly efficient solar cells. However, the mechanism of interactions between the organic cation and the inorganic framework is still not completely clear under optical electronic excitation. In this work, we employ first-principles molecular dynamics with electronic excitation effects to prove that the hydrogen-bond interaction between the molecular cation and the inorganic lattice can be readily adjusted by several-percentage-valence-electron excitations in cubic CH3NH3PbI3. While the hydrogen-bond interaction causes serious lattice distortions, the electronic excitation can recover the lattice symmetry largely by weakening hydrogen bonding. The study offers atomic dynamics to understand the excitation process in the organic–inorganic hybrid perovskite semiconductor.

Graphical abstract: Electronic excitation induced hydrogen-bond adjustment and lattice control in organic–inorganic hybrid cubic perovskites: a fixed occupation molecular dynamics study

Back to tab navigation

Supplementary files

Publication details

The article was received on 25 Jul 2017, accepted on 01 Sep 2017 and first published on 01 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP05034H
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
  •   Request permissions

    Electronic excitation induced hydrogen-bond adjustment and lattice control in organic–inorganic hybrid cubic perovskites: a fixed occupation molecular dynamics study

    M. Wang, X. Ren, X. Li, N. Chen and H. Sun, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP05034H

Search articles by author

Spotlight

Advertisements