REVEALING HIDDEN ELECTRONIC AND OPTICAL POTENTIALS IN NOVEL DOPED MATERIALS VIA FIRST-PRINCIPLES CALCULATIONS

Abstract

Background: Doping materials based on different elements has become a promising approach to the electronic and optical engineering of materials. Computation DFT helps to solve the problem of dopants at atomistic scales, especially first-principles calculations, which are especially important in understanding the effects of dopants on material behavior. Nevertheless, the detailed mechanisms and the ability to maximize such properties to be used in practice are not investigated fully.

Purpose: This paper will explore the impact of doping of the electronic and optical characteristics of new materials through first-principles calculations to improve their usage in the field of optoelectronics like solar cells, light emitting diodes, and photo-detectors.

Procedure: DFT calculations were done using Vienna Ab-initio Simulation Package (VASP) to calculate their band gap, density of states (DOS), optical absorption coefficients, and carrier mobility of the doped systems. Doping elements such as Ti, Mn, N and O were added to the host material and their effects on the electronic structure and optical characteristics of the material were studied.

Findings: Doping lowered the band gap, increased optical absorption, and increased carrier mobility of most materials tremendously. The findings show that transition and non-metal doping of the material enhances the material in terms of its energy capture and electronic devices.

Conclusion: Doping is a viable technique of controlling the electronic and optical characteristics of materials and thus rendering them more applicable to high-technological optoelectronic devices. These findings need to be proven experimentally in future work and the impacts of co-doping investigated.