无机新型立方卤化物钙钛矿SrAsI：应变激活的电子和光学性质。

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

作者信息

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

机构信息

Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh.

Solar Energy Laboratory, Department of Electrical and Electronic Engineering, University of Rajshahi, Rajshahi 6205, Bangladesh.

出版信息

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

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 SrAsI. The unstrained planar SrAsI molecule exhibits a direct bandgap of 1.265 eV value at Γ point. The bandgap of the SrAsI 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 SrAsI move to lower photon energy (redshift), and conversely, while growing tensile strain, it exhibits increased photon energy changing behavior (blueshift). As a result, the SrAsI perovskite is regarded as being ideal for use in solar cells for the production of electricity and light management.

近年来，无机钙钛矿材料因其优异的结构、光学和电子特性，在太阳能技术领域备受关注。本研究采用第一性原理密度泛函理论（FP-DFT），深入探究了压缩应变和拉伸应变对无机立方钙钛矿SrAsI的结构、光学和电学性质的影响。未受应变的平面SrAsI分子在Γ点处的直接带隙值为1.265 eV。当考虑相对论自旋轨道耦合（SOC）效应时，SrAsI钙钛矿的带隙降至1.212 eV。此外，结构的带隙因压缩应变而降低，因拉伸应变而略有升高。介电函数、吸收系数、反射率和电子损失函数等光学指标表明，该成分根据能带特性在可见光范围内具有很强的吸收能力。当压缩应变增加时，发现SrAsI的介电常数峰值向较低光子能量移动（红移），相反，在拉伸应变增加时，它表现出光子能量增加的变化行为（蓝移）。因此，SrAsI钙钛矿被认为是用于太阳能电池发电和光管理的理想材料。