First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-09-23 DOI:10.1002/qua.27481
Muhammad Khuram Shahzad, Shoukat Hussain, Ghulam Abbas Ashraf, Waqar Azeem, Vineet Tirth, Hassan Alqahtani, Ali Algahtani, Tawfiq Al-Mughanam
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Abstract

The use of solar water-splitting technology is anticipated to reduce the disparity between demand and consumption of energy. Herein, CASTEP software is used to investigate the perovskite CsSiX3 (X = Cl and F) materials by applying GGA-PBE exchange–correlation functional. According to structure properties, compounds possess a cubic structure of “pm3m” by using space group 221. The direct band gaps in the CsSiX3 (X = Cl and F) compounds are 1.04 and 1.07 eV, respectively. Measures of the density of states and the partial density of states (PDOS) are being utilized to determine the degree of electron localization in several bands. The compounds' optical characteristics are examined by altering their relation between the dielectric function (DF) scales and the pertinent peak. According to our results, the mechanical properties show that CsSiCl3 is brittle (0.13, 045) and CsSiF3 is ductile (0.32, 2.52) and stable with covalent bonds. Compounds CsSiCl3 and CsSiF3 modulus and elastic constants are {B (8.259, 52.375), E (8.110, 55.082), and G (18.331, 20.790)} and {C11 (13.766, 73.566), C12 (5.506, 41.780), and C44 (10.763, 24.052)} are found, according to mechanical properties. Therefore, such materials can be used for photovoltaic light absorption in the visible spectrum. These materials offer a wide range of possible uses in sensing and solar conversion because compounds combine effectively.

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用于太阳能转换应用的铯基立方 CsSiX3(X = Cl 和 F)过氧化物的第一原理研究:DFT 研究
太阳能分水技术的使用有望缩小能源需求与消耗之间的差距。本文利用 CASTEP 软件,通过 GGA-PBE 交换相关函数研究了透视石 CsSiX3(X = Cl 和 F)材料。根据结构特性,化合物具有 "pm3m "立方结构,空间群为 221。CsSiX3(X = Cl 和 F)化合物的直接带隙分别为 1.04 和 1.07 eV。目前正在利用状态密度和部分状态密度(PDOS)测量方法来确定几个带中的电子局域化程度。通过改变介电函数(DF)标度与相关峰值之间的关系,研究了化合物的光学特性。研究结果表明,CsSiCl3 具有脆性(0.13, 045),而 CsSiF3 具有韧性(0.32, 2.52),并且具有稳定的共价键。根据力学性能,发现 CsSiCl3 和 CsSiF3 化合物的模量和弹性常数分别为{B(8.259,52.375)、E(8.110,55.082)和 G(18.331,20.790)}和{C11(13.766,73.566)、C12(5.506,41.780)和 C44(10.763,24.052)}。因此,这些材料可用于吸收可见光谱中的光伏光。这些材料在传感和太阳能转换方面具有广泛的用途,因为化合物能有效地结合在一起。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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