Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca3AsBr3: An Ab Initio Investigation

Md Arif Ul Islam; Ovijit Das; Dev Bahadur Khadka; Md Rasidul Islam; Md Ferdous Rahman; Shinya Kato; Tetsuo Soga

doi:10.1021/acsomega.3c08131

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca₃AsBr₃: An Ab Initio Investigation

ACS Omega. 2024 Feb 9;9(7):8005-8018. doi: 10.1021/acsomega.3c08131. eCollection 2024 Feb 20.

Authors

Md Arif Ul Islam^{1

2}, Ovijit Das³, Dev Bahadur Khadka², Md Rasidul Islam⁴, Md Ferdous Rahman⁵, Shinya Kato², Tetsuo Soga²

Affiliations

¹ Department of Physics, University of Barishal, Barishal 8200, Bangladesh.
² Department of Electrical and Mechanical Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-Ku, Nagoya 466-8555, Japan.
³ Department of Materials Science and Engineering, University of Connecticut, Storrs, Connecticut 06269, United States.
⁴ Department of Electrical and Electronic Engineering, Bangamata Sheikh Fojilatunnesa Mujib Science and Technology University, Jamalpur 2012, Bangladesh.
⁵ Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh.

Abstract

Inorganic metal halide solar cells made from perovskite stand out for having outstanding efficiency, cheap cost, and simple production processes and recently have generated attention as a potential rival in photovoltaic technology. Particularly, lead-free Ca₃AsBr₃ inorganic materials have a lot of potential in the renewable industry due to their excellent qualities, including thermal, electric, optoelectronic, and elastic features. In this work, we thoroughly analyzed the stress-driven structural, mechanical, electrical, and optical properties of Ca₃AsBr₃ utilizing first-principles theory. The unstressed planar Ca₃AsBr₃ compound's bandgap results in 1.63 eV, confirming a direct bandgap. The bandgap within this compound could have changed by applying hydrostatic stress; consequently, a semiconductor-to-metallic transition transpired at 50 GPa. Simulated X-ray diffraction further demonstrated that it maintained its initial cubic form, even after external disruption. Additionally, it has been shown that an increase in compressive stress causes a change of the absorption spectra and the dielectric function with a red shift of photon energy at the lower energy region. Because of the material's mechanical durability and increased degree of ductility, demonstrated by its stress-triggered mechanical characteristics, the Ca₃AsBr₃ material may be suitable for solar energy applications. The mechanical and optoelectronic properties of Ca₃AsBr₃, which are pressure sensitive, could potentially be advantageous for future applications in optical devices and photovoltaic cell architecture.