Modeling of Lead Halide Perovskites for Photovoltaic Applications

TL;DR

This paper uses first-principles calculations to analyze lead halide perovskites, accurately predicting their electronic properties and exploring potential topological phases under pressure.

Contribution

It provides detailed computational modeling of six lead halide perovskites, achieving accurate band gap predictions and suggesting topological insulator behavior in CsPbI3.

Findings

Accurate band gap predictions matching experimental data.

Potential topological insulator phase in CsPbI3 under pressure.

First-principles calculations for multiple lead halide perovskites.

Abstract

We report first-principles calculations, using the full potential linear augmented plane wave method, on six lead halide semiconductors, namely, CH3NH3PbI3, CH3NH3PbBr3, CsPbX3 (X=Cl, Br, I), and RbPbI3. Exchange is modeled using the modified Becke-Johnson potential. With an appropriate choice of the parameter that defines this potential, an excellent agreement is obtained between calculated and experimental band gaps of the six compounds. We comment on the possibility that the cubic phase of CsPbI3, under hydrostatic pressure, could be a topological insulator.