Haq Muhtasim Ali, Saiduzzaman Md, Asif Tariqul Islam, Shuvo Ismile Khan, 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
RSC Adv. 2021 Nov 10;11(58):36367-36378. doi: 10.1039/d1ra06430d.
Density functional theory is utilized to explore the effects of hydrostatic pressure on the structural, electrical, optical, and mechanical properties of cubic halide perovskite KCaCl throughout this study. The interatomic distance is decreased due to the pressure effect, which dramatically lowers the lattice constant and unit cell volume of this perovskite. Under pressure, the electronic band gap shrinks from the ultra-violet to visible region, making it easier to move electrons from the valence band to the conduction band, which improves optoelectronic device efficiency. Furthermore, the band gap nature is switched from indirect to direct around 40 GPa pressure, which is more suitable for a material to be exploited in optoelectronic applications. The use of KCaCl in microelectronics, integrated circuits, QLED, OLED, solar cells, waveguides, solar heat reduction materials, and surgical instruments has been suggested through deep optical analysis. The use of external hydrostatic pressure has a considerable impact on the mechanical properties of this material, making it more ductile and anisotropic.
在本研究中，利用密度泛函理论探讨静水压力对立方卤化物钙钛矿KCaCl的结构、电学、光学和力学性能的影响。由于压力效应，原子间距离减小，这极大地降低了这种钙钛矿的晶格常数和晶胞体积。在压力作用下，电子带隙从紫外区域收缩到可见区域，使得电子更容易从价带跃迁到导带，从而提高了光电器件的效率。此外，在约40 GPa的压力下，带隙性质从间接带隙转变为直接带隙，这更适合于在光电子应用中使用的材料。通过深入的光学分析，有人提出KCaCl可用于微电子、集成电路、量子点发光二极管（QLED）、有机发光二极管（OLED）、太阳能电池、波导、太阳能热减少材料和手术器械。外部静水压力的使用对这种材料的力学性能有相当大的影响，使其更具延展性和各向异性。
