Sb0Te3 an optically potent topological insulator: A density functional study

We present here a computational approach using Density Functional Theory (DFT) to predict the electronic and optical properties of a newly discovered three-dimensional topological host material Sb2Te3. The endeavour here applies a first principle approach for the observation of the electronic properties of Sb2Te3, in the presence of Tkatchenko-Scheffler type dispersive interaction. For the accurate predictions of the electronic properties, we have coupled the system with spin-orbit interaction. The optical properties is obtained through the many-body perturbation technique which closely connects complex optical functions with the band structure. The computational investigations followed are found to have good consensus with the experimental results and thus validate the effectiveness. (c) 2021 Elsevier Ltd. All rights reserved. Second International Conference on Aspects of Materials Science and Engineering (ICAMSE 2021).