Shahzad Muhammad Khuram, Farooq Muhammad Umair, Laghari Rashid Ali, Khan Muhammad Aslam, Tahir Muhammad Bilal, Azeem Waqar, Mahmood Ali Muhammad, Tirth Vineet
Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan.
Center of Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan.
Heliyon. 2023 Jul 17;9(7):e18407. doi: 10.1016/j.heliyon.2023.e18407. eCollection 2023 Jul.
Perovskite materials are considered the gateway of various physical applications to meet the production and consumption of energy and medical fields. Density Functional Theory (DFT) becomes the most important field in the modern era to investigate perovskite materials for various physical properties. DFT nowadays is used to explore the perovskite materials for a lot of applications like photocatalytic, optoelectronic, and photovoltaics. We discussed radium based cubic hydrides RbRaX (while X = F & Cl) perovskite material's electrical, optical, elastic, & physical characteristics with the help of DFT-based CASTEP code with PBE exchange-correlation efficient of GGA. The RbRaF & RbRaCl have three-dimensional nature by means of space group 221 (Pm3 m). According to electronic characteristics, the direct bandgap of RbRaF RbRaCl are 3.18eV and 2.209eV, respectively. Both compounds are brittle in nature via Poisson's ratio & Pugh's criteria. Thus, our novel RbRaX (X = F and Cl) compounds have excellent applications for solar cell and medical areas.
钙钛矿材料被认为是满足能源和医疗领域生产与消费的各种物理应用的关键。密度泛函理论（DFT）成为现代研究钙钛矿材料各种物理性质的最重要领域。如今，DFT被用于探索钙钛矿材料在光催化、光电子和光伏等许多应用中的性能。我们借助基于DFT的CASTEP代码以及广义梯度近似（GGA）的PBE交换关联泛函，讨论了基于镭的立方氢化物RbRaX（其中X = F和Cl）钙钛矿材料的电学、光学、弹性和物理特性。RbRaF和RbRaCl通过空间群221（Pm3 m）具有三维结构。根据电子特性，RbRaF和RbRaCl的直接带隙分别为3.18eV和2.209eV。根据泊松比和普格准则，这两种化合物本质上都是脆性的。因此，我们新型的RbRaX（X = F和Cl）化合物在太阳能电池和医疗领域具有出色的应用前景。
