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

Authors :
Li, Yuheng
Maldonado-Lopez, Daniel
Ríos Vargas, Valeria
Zhang, Jingning
Yang, Kesong
Source :
Journal of Chemical Physics. 2/28/2020, Vol. 152 Issue 8, p1-8. 8p. 1 Chart, 3 Graphs.
Publication Year :
2020

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
152
Issue :
8
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
142008667
Full Text :
https://doi.org/10.1063/1.5127929