Electronic Structure Calculation of AsSiTeB/SiAsBTe nanostructures using the Density Functional Theory

TL;DR

This study uses Density Functional Theory to analyze the electronic properties of AsSiTeB/SiAsBTe nanoclusters, providing insights into their potential for light-emitting diode applications.

Contribution

It presents the first detailed DFT-based electronic structure analysis of AsSiTeB/SiAsBTe nanoclusters, including geometric and electronic properties.

Findings

Optimized energy and HOMO-LUMO gap determined

Density of States spectrum calculated

Potential application in light-emitting diodes

Abstract

The electronic structure calculation for the nanoclusters of (AsSiTeB/SiAsBTe) quaternary semiconductor alloy belonging to the (III-V Group elements) is performed. The two clusters one in the linear form and the other in the bent form have been studied under the framework of Density Functional Theory (DFT) using the B3LYP functional and LANL2DZ basis set with the software packaged GAUSSIAN 16 . We have discussed the Optimised Energy, Frontier Orbital Energy Gap in terms of HOMO-LUMO, Dipole Moment, Ionisation Potential, Electron Affinity, Binding Energy and Embedding Energy value in the research work and we have also calculated the Density of States (DoS) spectrum for the above quaternary system for two nanoclusters. The application of these compounds or alloys are mainly in the Light emitting diodes. Motivation for this research work is to look for electronic and geometric data of nanocluster (AsSiTeB/SiAsBTe).