Inorganic novel cubic halide perovskite Sr3AsI3: Strain-activated electronic and optical properties

Avijit Ghosh; Md Ferdous Rahman; Md Rasidul Islam; Md Shoriful Islam; Mongi Amami; M Khalid Hossain; Abu Bakar Md Ismail

doi:10.1016/j.heliyon.2023.e19271

Inorganic novel cubic halide perovskite Sr₃AsI₃: Strain-activated electronic and optical properties

Heliyon. 2023 Aug 18;9(8):e19271. doi: 10.1016/j.heliyon.2023.e19271. eCollection 2023 Aug.

Authors

Avijit Ghosh¹, Md Ferdous Rahman^{1

2}, Md Rasidul Islam³, Md Shoriful Islam¹, Mongi Amami⁴, M Khalid Hossain⁵, Abu Bakar Md Ismail²

Affiliations

¹ Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh.
² Solar Energy Laboratory, Department of Electrical and Electronic Engineering, University of Rajshahi, Rajshahi 6205, Bangladesh.
³ Department of Electrical and Electronic Engineering, Bangamata Sheikh Fojilatunnesa Mujib Science & Technology University, Jamalpur-2012, Bangladesh.
⁴ Department of Chemistry, College of Sciences, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia.
⁵ Institute of Electronics, Atomic Energy Research Establishment, Bangladesh Atomic Energy Commission, Dhaka 1349, Bangladesh.

Abstract

In recent years, inorganic perovskite materials have attracted a lot of attention in the field of solar technology due to their exceptional structural, optical, and electronic properties. This study thoroughly investigated, using first-principles density-functional theory (FP-DFT), the impact of compressive and tensile strain on the structural, optical, and electrical properties of the inorganic cubic perovskite Sr₃AsI₃. The unstrained planar Sr₃AsI₃ molecule exhibits a direct bandgap of 1.265 eV value at Γ point. The bandgap of the Sr₃AsI₃ perovskite is lowered to 1.212 eV when the relativistic spin-orbital coupling (SOC) effect is subjected in the observations. In addition, the structure's bandgap exhibits a falling prevalence due to compressive strain and a slight rise due to tensile strain. The optical indicators such as dielectric functions, absorption coefficient, reflectivity, and electron loss function show that this component has a great ability to absorb in the visible range in accordance with band characteristics. When compressive strain is raised, it is discovered that the spikes of the dielectric constant of Sr₃AsI₃ move to lower photon energy (redshift), and conversely, while growing tensile strain, it exhibits increased photon energy changing behavior (blueshift). As a result, the Sr₃AsI₃ perovskite is regarded as being ideal for use in solar cells for the production of electricity and light management.

Keywords: And optoelectronic device; Electronic properties; Optical properties; Perovskite; Strain.