Document Type : Research
Authors
1 PH.D Student, Department of Physics, Faculty of Science, Shahrekord University, Shahrekord, Iran
2 Department of Physics, Faculty of Science, Shahrekord University, Shahrekord, Iran
Abstract
In the present work, we have simulated the vacancy-ordered double perovskites Cs2TiX6 (X = Cl, Br or I) using ab initio calculations. The structural and electronic properties of the Ti-based perovskites show high stability and suitable band gap for them. The direct band gap predicted by the calculations decreases with increasing atomic radius of the halide and is relatively well aligned with the reported theoretical and experimental values. Also, by calculating the absorption spectrum, several optical properties for these materials have been studied, which show excellent optical absorption for these compounds, especially the iodide perovskite. These properties make this group of halide perovskites suitable candidates for photovoltaic applications.
Keywords
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