Jump to main content
Jump to site search

Issue 39, 2016
Previous Article Next Article

Electronic and optical properties of MAPbX3 perovskites (X = I, Br, Cl): a unified DFT and GW theoretical analysis

Author affiliations

Abstract

Materials engineering is a key for the enhancement of photovoltaics technology. This is particularly true for the novel class of perovskite solar cells. Accurate theoretical modelling can help establish general trends of behavior when addressing structural changes. Here, we consider the effects due to halide substitution in organohalide CH3NH3PbX3 perovskites exploring the halide series with X = Cl, Br, I. For this task, we use accurate DFT and GW methods including spin–orbit coupling. We find the expected band gap increase when moving from X = I to Cl, in line with the experimental data. Most notably, the calculated absorption coefficients for I, Br and Cl are nicely reproducing the behavior reported experimentally. A common feature of all the simulated band structures is a significant Rashba effect. This is similar for MAPbI3 and MAPbBr3 while MAPbCl3 shows in general a reduced Rashba interaction coefficient. Finally, a monotonic increase of the exciton reduced masses is calculated when moving from I to Br to Cl, in line with the stronger excitonic character of the lighter perovskite halides.

Graphical abstract: Electronic and optical properties of MAPbX3 perovskites (X = I, Br, Cl): a unified DFT and GW theoretical analysis

Back to tab navigation

Supplementary files

Publication details

The article was received on 07 Jun 2016, accepted on 08 Sep 2016 and first published on 08 Sep 2016


Article type: Paper
DOI: 10.1039/C6CP03969C
Citation: Phys. Chem. Chem. Phys., 2016,18, 27158-27164
  •   Request permissions

    Electronic and optical properties of MAPbX3 perovskites (X = I, Br, Cl): a unified DFT and GW theoretical analysis

    E. Mosconi, P. Umari and F. De Angelis, Phys. Chem. Chem. Phys., 2016, 18, 27158
    DOI: 10.1039/C6CP03969C

Search articles by author

Spotlight

Advertisements