Alam Md Safin, Saiduzzaman Md, Biswas Arpon, Ahmed Tanjun, Sultana Aldina, Hossain Khandaker Monower
Department of Materials Science and Engineering, Khulna University of Engineering & Technology (KUET), Khulna, 9203, Bangladesh.
Department of Materials Science and Engineering, University of Rajshahi, Rajshahi, 6205, Bangladesh.
Sci Rep. 2022 May 23;12(1):8663. doi: 10.1038/s41598-022-12713-4.
The current study diligently analyzes the physical characteristics of halide perovskites AGeF (A = K, Rb) under hydrostatic pressure using density functional theory. The goal of this research is to reduce the electronic band gap of AGeF (A = K, Rb) under pressure in order to improve the optical characteristics and assess the compounds' suitability for optoelectronic applications. The structural parameters exhibit a high degree of precision, which correlates well with previously published work. In addition, the bond length and lattice parameters decrease significantly leading to a stronger interaction between atoms. The bonding between K(Rb)-F and Ge-F reveal ionic and covalent nature, respectively, and the bonds become stronger under pressure. The application of hydrostatic pressure demonstrates remarkable changes in the optical absorption and conductivity. The band gap becomes lower with the increment of pressure, resulting in better conductivity. The optical functions also predict that the studied materials might be used in a variety of optoelectronic devices operating in the visible and ultraviolet spectrum. Interestingly, the compounds become more suitable to be used in optoelectronic applications under pressure. Moreover, the external pressure has profound dominance on the mechanical behavior of the titled perovskites, which make them more ductile and anisotropic.
当前的研究利用密度泛函理论，在静水压力下深入分析了卤化物钙钛矿AGeF（A = K，Rb）的物理特性。本研究的目的是在压力作用下减小AGeF（A = K，Rb）的电子带隙，以改善其光学特性，并评估这些化合物在光电子应用方面的适用性。结构参数显示出高度的精确性，这与先前发表的研究成果相关性良好。此外，键长和晶格参数显著减小，导致原子间的相互作用更强。K（Rb）-F键和Ge-F键分别呈现出离子键和共价键的性质，并且在压力作用下键变得更强。静水压力的施加在光学吸收和电导率方面显示出显著变化。随着压力的增加，带隙变低，导致导电性更好。光学函数还预测，所研究的材料可能用于在可见光和紫外光谱范围内工作的各种光电器件。有趣的是，这些化合物在压力下更适合用于光电子应用。此外，外部压力对标题钙钛矿的力学行为具有深远的影响，使其更具延展性和各向异性。
