Investigation of a novel inorganic cubic perovskite Ca3PI3 with unique strain‐driven optical, electronic, and mechanical properties
Md. Ferdous Rahman,
Md. Al Ijajul Islam,
Md. Rasidul Islam,
Md. Hasan Ali,
Pobitra Barman,
Md. Azizur Rahman,
Md. Harun‐Or‐Rashid,
Mehedi Hasan,
M. Khalid Hossain
Affiliations
Md. Ferdous Rahman
Advanced Energy Materials and Solar Cell Research Laboratory Department of Electrical and Electronic Engineering Begum Rokeya University Rangpur Bangladesh
Md. Al Ijajul Islam
Advanced Energy Materials and Solar Cell Research Laboratory Department of Electrical and Electronic Engineering Begum Rokeya University Rangpur Bangladesh
Md. Rasidul Islam
Department of Electrical and Electronic Engineering Bangamata Sheikh Fojilatunnesa Mujib Science & Technology University Jamalpur Bangladesh
Md. Hasan Ali
Advanced Energy Materials and Solar Cell Research Laboratory Department of Electrical and Electronic Engineering Begum Rokeya University Rangpur Bangladesh
Pobitra Barman
Advanced Energy Materials and Solar Cell Research Laboratory Department of Electrical and Electronic Engineering Begum Rokeya University Rangpur Bangladesh
Md. Azizur Rahman
Advanced Energy Materials and Solar Cell Research Laboratory Department of Electrical and Electronic Engineering Begum Rokeya University Rangpur Bangladesh
Md. Harun‐Or‐Rashid
Advanced Energy Materials and Solar Cell Research Laboratory Department of Electrical and Electronic Engineering Begum Rokeya University Rangpur Bangladesh
Mehedi Hasan
General Education Department City University Dhaka Bangladesh
M. Khalid Hossain
Institute of Electronics Atomic Energy Research Establishment Bangladesh Atomic Energy Commission Dhaka Bangladesh
Abstract The remarkable structural, optical, and electronic characteristics of inorganic perovskite materials have generated significant enthusiasm within the field of solar technology. The material Ca3PI3 belongs to the same category as inorganic metal halide perovskites. This research utilized the first‐principles density functional theory (FP‐DFT) to examine how the optical and electronic characteristics of Ca3PI3 are impacted by strain. To accurately determine the band arrangement, we incorporated the relativistic spin‐orbit coupling (SOC) effect into our calculations. The planar Ca3PI3 molecule has a direct bandgap of 1.582 eV (PBE) at its Г(gamma)‐point, but while the relativistic SOC effect is included, the bandgap decreases to 1.329 eV. Under compressive strain, the bandgap of all structures decreases, whereas under tensile strain, it increases. The optical characteristics of Ca3PI3, including the dielectric function, absorption coefficient, and electron loss function, indicate its strong absorption capabilities in the visible range, driven by its band properties. Besides, the photon energy spectrum displays a red‐shift (blue‐shift) in the absorption coefficient and dielectric function with increasing amounts of compressive (tensile) strain. Therefore, the study of the strain‐induced optical and electronic characteristics of Ca3PI3 bears valuable implications for its potential use in the design of solar cells and optoelectronic devices.
