First principles study to investigate structural, optical properties and bandgap engineering of XSnI3(X=Rb, K, Tl, Cs) materials for solar cell applications
Muhammad Hasnain Jameel, Alaa Nihad Tuama, Aqeela Yasin, Mohd Zul Hilmi Bin Mayzan, Muhammad Sufi bin Roslan, Laith H. Alzubaidi
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引用次数: 0
Abstract
The PBE-GGA (Perdew Burke-Ernzerhof Generalized Gradient Approximation) for the exchange-correlation potentials, based on first-principles density functional theory (DFT) study is used to investigate the structural, optical, and electrical aspects of XSnI3 (X = Rb, K, Tl, and Cs) materials. According to the DFT calculation, the energy band gaps (Eg) of XSnI3 (X = Rb, K, Tl, and Cs) materials are 2.76, 2.01, 1.90, and 0.34 eV respectively. The direct energy bandgap (Eg) indicates that halide perovskite materials are appropriate semiconductors for solar cell application. A thorough analysis of optical conductivity indicates that, the optical conductance peaks of XSnI3 (X = Rb, K, Tl, and Cs) halide perovskite materials reach maximum values of 2.3, 2.2, 4.5, and 5.2 eV, respectively, in the ultraviolet spectrum and shift slightly at higher energy bands. The maximal optical conductivity of XSnI3 (X = Rb, K, Tl, and Cs) materials were (1.6 × 105Ω−1cm−1, 1.8 × 105Ω−1) cm−1, 2.2 × 105Ω−1cm−1 and 2.4 × 105Ω−1cm−1 respectively. The XSnI3 (X = Rb, K, Tl, and Cs) is a group of materials with enhanced surface area for light photon absorption and enhanced optical conductivity, energy absorption, and refractive index properties make them suitable for perovskite solar cell application.
期刊介绍:
The primary objective of the Journal of Sol-Gel Science and Technology (JSST), the official journal of the International Sol-Gel Society, is to provide an international forum for the dissemination of scientific, technological, and general knowledge about materials processed by chemical nanotechnologies known as the "sol-gel" process. The materials of interest include gels, gel-derived glasses, ceramics in form of nano- and micro-powders, bulk, fibres, thin films and coatings as well as more recent materials such as hybrid organic-inorganic materials and composites. Such materials exhibit a wide range of optical, electronic, magnetic, chemical, environmental, and biomedical properties and functionalities. Methods for producing sol-gel-derived materials and the industrial uses of these materials are also of great interest.