![]() The results provide insight into the effect of Mn doping on the important properties of CsPbCl 3 NCs such as their lattice parameter, electronic band structure, density of states, dielectric constant, absorption coefficient and refractive index. We also synthesized these NCs and further validated our experimental results with density functional theory (DFT) calculations. Herein, we performed ab initio computations to explain the structural, electronic and optical behaviour of inorganic CsPbCl 3 and Mn-doped CsPbCl 3 nanocrystals (NCs). However, to date, these semiconducting compounds have not been explored theoretically to a significant extent. Wide energy gap inorganic halide perovskites have become emerging candidates for potential applications in modern optoelectronics devices.
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