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

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.

References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis
• van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

Cited by in corpus (1)

• Pyrovskite: A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems