TY - JOUR
T1 - Pressure-dependent optoelectronic properties of antiperovskite derivatives X3AsCl3 (X = Mg, Ca, Sr, Ba)
T2 - a first-principles study
AU - Hu, Tao
AU - Wu, Changhe
AU - Li, Mingjun
AU - Qu, Hao
AU - Luo, Xin
AU - Hou, Yihao
AU - Li, Shichang
AU - Duan, Shengnan
AU - Li, Dengfeng
AU - Tang, Gang
AU - Feng, Chunbao
N1 - Publisher Copyright:
© 2025 The Royal Society of Chemistry.
PY - 2025/1/21
Y1 - 2025/1/21
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85217119544&partnerID=8YFLogxK
U2 - 10.1039/d4cp03619k
DO - 10.1039/d4cp03619k
M3 - Article
AN - SCOPUS:85217119544
SN - 1463-9076
VL - 27
SP - 4144
EP - 4151
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 8
ER -