Pressure-dependent optoelectronic properties of antiperovskite derivatives X3AsCl3 (X = Mg, Ca, Sr, Ba): a first-principles study

Tao Hu, Changhe Wu, Mingjun Li, Hao Qu, Xin Luo, Yihao Hou, Shichang Li, Shengnan Duan, Dengfeng Li*, Gang Tang*, Chunbao Feng*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The success of halide perovskites in the field of optoelectronics has sparked extensive exploration of perovskite-type compounds, including antiperovskites and perovskite derivatives. Recently, a class of antiperovskite derivatives, X3MA3, has been proposed as potential photovoltaic absorbers. These antiperovskite derivatives share a similar crystal structure with perovskites, featuring a corner-sharing octahedral framework. In this work, we employed first-principles calculations to investigate the evolution of the structural and optoelectronic properties of four antiperovskite derivatives X3AsCl3 (X = Mg, Ca, Sr, Ba) under hydrostatic pressures ranging from 0 to 4 GPa. Our results show that these properties change linearly with pressure, with the structure and electronic properties of Ba3AsCl3 being particularly sensitive to pressure. At 4 GPa, its band gap and lattice constant decrease by 0.37 eV and 0.251 Å, respectively. Notably, Ba3AsCl3 achieves a high theoretical conversion efficiency exceeding 30% under moderate pressure. Our research suggests that Ba3AsCl3 may be a promising candidate for future optoelectronic devices, particularly under compressed epitaxial strain.

Original languageEnglish
Pages (from-to)4144-4151
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume27
Issue number8
DOIs
Publication statusPublished - 21 Jan 2025

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Hu, T., Wu, C., Li, M., Qu, H., Luo, X., Hou, Y., Li, S., Duan, S., Li, D., Tang, G., & Feng, C. (2025). Pressure-dependent optoelectronic properties of antiperovskite derivatives X3AsCl3 (X = Mg, Ca, Sr, Ba): a first-principles study. Physical Chemistry Chemical Physics, 27(8), 4144-4151. https://doi.org/10.1039/d4cp03619k