Stability diagrams, defect tolerance, and absorption coefficients of hybrid halide semiconductors: High-throughput first-principles characterization

Yuheng Li; Daniel Maldonado-Lopez; Valeria Ríos Vargas; Jingning Zhang; Kesong Yang

doi:10.1063/1.5127929

Stability diagrams, defect tolerance, and absorption coefficients of hybrid halide semiconductors: High-throughput first-principles characterization

J Chem Phys. 2020 Feb 28;152(8):084106. doi: 10.1063/1.5127929.

Authors

Yuheng Li¹, Daniel Maldonado-Lopez¹, Valeria Ríos Vargas¹, Jingning Zhang¹, Kesong Yang¹

Affiliation

¹ Department of NanoEngineering and Program of Chemical Engineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, USA.

PMID: 32113342
DOI: 10.1063/1.5127929

Abstract

On the basis of the screened 29 hybrid halide compounds from our prior study [Y. Li and K. Yang, Energy Environ. Sci. 12, 2233-2243 (2019)], here, we reported a systematic computational study of the stability diagram, defect tolerance, and optical absorption coefficients for these candidate materials using high-throughput first-principles calculations. We took two exemplary compounds, MA₂SnI₄ and MA₃Sb₂I₉, as examples to show the computational process, and they are discussed in detail. This work is expected to provide a detailed guide for further experimental synthesis and characterization, with the potential to develop novel lead-free optoelectronic devices.