Chalcogen Doping in SnO₂: A DFT Investigation of Optical and Electronic Properties for Enhanced Photocatalytic Applications.

ABSTRACT: Tin dioxide (SnO₂) is an important transparent conductive oxide (TCO), highly desirable for its use in various technologies due to its earth abundance and non-toxicity. It is studied for applications such as photocatalysis, energy harvesting, energy storage, LEDs, and photovoltaics as an electron transport layer. Elemental doping has been an established method to tune its band gap, increase conductivity, passivate defects, etc. In this study, we apply density functional theory (DFT) calculations to examine the electronic and optical properties of SnO₂ when doped with members of the oxygen family, namely S, Se, and Te. By calculating defect formation energies, we find that S doping is energetically favourable in the oxygen substitutional position, whereas Se and Te pre

SUBMITTER: Kelaidis N 

PROVIDER: S-EPMC11355804 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature