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

被引:65
作者
Ghosh, Avijit [1 ]
Rahman, Md Ferdous [1 ,5 ]
Islam, Md Rasidul [2 ]
Islam, Md Shoriful [1 ]
Amami, Mongi [3 ]
Hossain, M. Khalid [4 ]
Ismail, Abu Bakar Md [5 ]
机构
[1] Begum Rokeya Univ, Dept Elect & Elect Engn, Adv Energy Mat & Solar Cell Res Lab, Rangpur 5400, Bangladesh
[2] Bangamata Sheikh Fojilatunnesa Mujib Sci & Technol, Dept Elect & Elect Engn, Jamalpur 2012, Bangladesh
[3] King Khalid Univ, Coll Sci, Dept Chem, POB 9004, Abha, Saudi Arabia
[4] Bangladesh Atom Energy Commiss, Atom Energy Res Estab, Inst Elect, Dhaka 1349, Bangladesh
[5] Univ Rajshahi, Dept Elect & Elect Engn, Solar Energy Lab, Rajshahi 6205, Bangladesh
关键词
Perovskite; Strain; Electronic properties; Optical properties; And optoelectronic device; SOLAR-CELLS; PRESSURE; APPROXIMATION; PHOTOVOLTAICS; TRANSITION;
D O I
10.1016/j.heliyon.2023.e19271
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
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 Gamma 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.
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页数:16
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