Crystal structure prediction of (quasi-)two-dimensional lead halide perovskites

TL;DR

This paper introduces a computational algorithm for predicting the crystal structures of 2D lead halide perovskites, facilitating theoretical analysis and high-throughput screening of these optoelectronic materials.

Contribution

The authors develop a novel algorithm that predicts crystal structures of 2D lead halide perovskites using classical potentials, aiding experimental and theoretical research.

Findings

Algorithm enables fast structure prediction

Supports high-throughput virtual screening

Facilitates first-principles studies

Abstract

Two-dimensional lead halide perovskites are promising materials for optoelectronics due to the tunability of their properties with the number of lead halide layers and the choice of an organic spacer. Physical understanding for the rational design of materials primarily requires knowledge of crystal structure. 2D lead halide perovskites are usually prepared in the form of films complicating the experimental determination of structure. To enable theoretical studies of experimentally unresolvable structures as well as high-throughput virtual screening, we present an algorithm for crystal structure prediction of lead halide perovskites. Using automatically prepared classical potential we show that our algorithm enables fast access to a structure that can be used for further first-principles studies.