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Stability diagrams, defect tolerance, and absorption coefficients of hybrid halide semiconductors: High-throughput
Yuheng Li1, Daniel Maldonado-Lopez1, Valeria Ríos Vargas1
1Department of NanoEngineering and Program of Chemical Engineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, USA.
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.
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The work...