新型双钙钛矿化合物Cs2RbInI6的电子光学性质

IF 0.9 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Ovonic Research Pub Date : 2023-10-01 DOI:10.15251/jor.2023.195.579

Y. Soni, R. Agrawal, V. Yadav, P. Singh, S. Singh, U. Rani, A. S. Verma

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引用次数: 0

摘要

由于人们对绿色能源的巨大需求，新型能源材料引起了研究人员的关注。我们试图研究这种材料的物理性质，它将适合光伏应用。双钙钛矿A2BB’x6骨架材料以其优异的电子和光学性能成为一种引人注目的材料。利用第一性原理法和密度泛函理论计算了Cs2RbInI6双钙钛矿化合物的物理性质。完整的计算分析已在wien2k模拟代码中完成，该代码基于全势线性化增广平面波方法。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Electronic and optical properties of novel double perovskite compound Cs2RbInI6

Novel energy materials grab the attention of researchers because of the huge demand for green energy sources. We have attempted to investigate the physical properties of such material which will be suitable for photovoltaic applications. Double perovskites of A2BB’X6 framework have been conspicuous materials by the virtue of their magnificent electronic and optical properties. We have computed the physical properties of Cs2RbInI6 double perovskite compound using the first principles method along with density functional theory (DFT). Complete computational analysis has been done within wien2k simulation code which is based on full potential linearized augmented plane wave method.

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来源期刊

Journal of Ovonic Research MATERIALS SCIENCE, MULTIDISCIPLINARY-PHYSICS, APPLIED

CiteScore

1.90

自引率

20.00%

发文量

期刊介绍： Journal of Ovonic Research (JOR) appears with six issues per year and is open to the reviews, papers, short communications and breakings news inserted as Short Notes, in the field of ovonic (mainly chalcogenide) materials for memories, smart materials based on ovonic materials (combinations of various elements including chalcogenides), materials with nano-structures based on various alloys, as well as semiconducting materials and alloys based on amorphous silicon, germanium, carbon in their various nanostructured forms, either simple or doped/alloyed with hydrogen, fluorine, chlorine and other elements of high interest for applications in electronics and optoelectronics. Papers on minerals with possible applications in electronics and optoelectronics are encouraged.