Aerospace Engineering Department, Faculty of Engineering, King Abdulaziz University, P.O. Box 80204, Jeddah 21589, Saudi Arabia.
Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, Khyber Pakhtunkhwa, Pakistan.
Molecules. 2023 May 4;28(9):3876. doi: 10.3390/molecules28093876.
This work describes an ab initio principle computational examination of the optical, structural, elastic, electronic and mechanical characteristics of aluminum-based compounds AlRF (R = N, P) halide-perovskites. For optimization purposes, we used the Birch-Murnaghan equation of state and discovered that the compounds AlNF and AlPF are both structurally stable. The IRelast software was used to compute elastic constants (ECs) of the elastic properties. The aforementioned compounds are stable mechanically. They exhibit strong resistance to plastic strain, possess ductile nature and anisotropic behavior and are scratch-resistant. The modified Becke-Johnson (Tb-mBJ) approximation was adopted to compute various physical properties, revealing that AlNF and AlPF are both metals in nature. From the density of states, the support of various electronic states in the band structures are explained. Other various optical characteristics have been calculated from the investigations of the band gap energy of the aforementioned compounds. These compounds absorb a significant amount of energy at high levels. At low energy levels, the compound AlNF is transparent to incoming photons, whereas the compound AlPF is somewhat opaque. The examination of the visual details led us to the deduction that the compounds AlNF and AlPF may be used in making ultraviolet devices based on high frequency. This computational effort is being made for the first time in order to investigate the aforementioned properties of these chemicals, which have yet to be confirmed experimentally.
这项工作描述了一种从头算原理的计算研究，用于研究基于铝的化合物 AlRF（R = N，P）卤化物钙钛矿的光学、结构、弹性、电子和机械特性。为了优化目的，我们使用了 Birch-Murnaghan 状态方程，并发现化合物 AlNF 和 AlPF 都是结构稳定的。我们使用 IRelast 软件计算了弹性常数（EC）的弹性性质。上述化合物在机械上都是稳定的。它们表现出很强的抗塑性变形能力，具有延展性和各向异性，并且具有抗划伤性。我们采用了修正的 Becke-Johnson（Tb-mBJ）近似方法来计算各种物理性质，结果表明 AlNF 和 AlPF 本质上都是金属。从态密度来看，可以解释带结构中各种电子态的支持。从上述化合物的能带隙能量的研究中，还计算了其他各种光学特性。这些化合物在较高能级吸收大量能量。在低能级，化合物 AlNF 对入射光子是透明的，而化合物 AlPF 则有些不透明。对可见细节的检查使我们推断出，化合物 AlNF 和 AlPF 可能用于制造基于高频的紫外器件。为了研究这些化学物质的上述性质，这是首次进行这种计算研究，这些性质尚未得到实验证实。
