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Published on: February 27, 2017
Pressure-dependent optoelectronic properties of antiperovskite derivatives X3AsCl3 (X = Mg, Ca, Sr, Ba): a
Tao Hu1, Changhe Wu1, Mingjun Li1
1School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, China. lidf@cqupt.edu.cn.
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.
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