Proceedings of Technological Advances in Science, Medicine and Engineering Conference 2021

Tailoring physical properties by introducing alkali metals with di-sulphide anion for technological applications: A DFT study.
A. Suresh, B. Kanimozhi Balakrishnan, Vasu Veerapandi, Vajeeston Ponniah

Advancements in materials synthesis combined with computational materials design proved to be a powerful tool to find new materials to replace conventional materials with new exotic properties for ever growing demand of new materials for new technology. Zinc sulphide is a conventional wide bandgap semiconductor having variety of applications such as light-emitting diodes, sensors, electroluminescence and bio sensor devices. To improve its efficiency doping foreign atoms into host lattice is a one route. Recently, it is shown that multiple ions introduction in place of single ion shows remarkable modification of physical properties. In line with this, the less explored and a new series of MLiZnS2 ( M = Na, K, Rb, Cs) system is studied using first-principles method for the replacement of ZnS. We employed density functional theory (DFT) and hybrid functional of Heyd, Scuseria, and Erhzerhof (HSE06) to calculate structural, dynamical, mechanical and  Raman and IR spectra for entire MLiZnSseries.

Last modified: 2021-06-28
Building: TASME Center
Room: General Hall
Date: July 3, 2021 - 04:35 PM – 04:50 PM

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