Khan Naimat Ullah, Iqbal Javed, Algahtani Ali, Al-Humaidi Jehan Y, Tirth Vineet, Safeen Kashif, Alsuhaibani Amnah Mohammed, Al-Mughanam Tawfiq, Refat Moamen S, Zaman Abid
Department of Physics, University of Science and Technology Bannu 28100 Pakistan.
Department of Physics, Gomal University DI Khan KP 29220 Pakistan.
RSC Adv. 2023 Jul 28;13(33):22958-22965. doi: 10.1039/d3ra03615d. eCollection 2023 Jul 26.
The non-toxic nature of lead-free materials with cubic perovskite structure has attracted the researcher's attention, and huge work is ongoing for the search of such materials. Furthermore, due to demand for their utilization in diverse applications, such as photovoltaic and optoelectronics, these inorganic-halide materials have become more enchanting for engineers. In the present work, all the key properties, including structural, electronic, optical, and mechanical, of rubidium based RbVX (where X is chlorine, bromine, and iodine) materials were extensively studied first-principle density functional theory (DFT). The study reveals the half-metallic nature of the currently studied materials. For the mechanical stability of RbVX compounds, all three independent elastic coefficients () were determined, from which it was concluded that these materials are mechanically stable. Moreover, from the Poison and Pugh's ratios, it was found that the RbVCl and RbVBr materials have ductile nature, while RbVI has brittle nature upon the applied stress.
具有立方钙钛矿结构的无铅材料的无毒特性引起了研究人员的关注，目前正在开展大量工作来寻找此类材料。此外，由于它们在光伏和光电子等多种应用中的使用需求，这些无机卤化物材料对工程师来说变得更具吸引力。在本工作中，基于第一性原理密度泛函理论（DFT），对铷基RbVX（其中X为氯、溴和碘）材料的所有关键性质，包括结构、电子、光学和力学性质，进行了广泛研究。研究揭示了当前所研究材料的半金属性质。对于RbVX化合物的力学稳定性，确定了所有三个独立的弹性系数，由此得出这些材料在力学上是稳定的结论。此外，从泊松比和普格比发现，RbVCl和RbVBr材料具有延展性，而RbVI在施加应力时具有脆性。
