Work

Tuning the Electronic and Optical Properties of Graphene via Doping to Realize Nitrogen Dioxide Sensing: A Computational Study

Year: 2024

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide Recently, doped graphene has emerged as a promising material for gas sensing applications. In this study, we performed first-principles calculations to investigate the adsorption of nitrogen dioxide (NO 2 ) on pristine, nitrogen (N)-doped, ruthenium (Ru)-doped, and N–Ru- co -doped graphene surfaces. The adsorption energies, Mulliken charge distributions, differential charge densities, electronic density of states, and optical properties of NO 2 on the graphene surfaces were evaluated. The adsorption energies follow the order N–Ru- co -doped > Ru-doped > N-doped > pristine graphene, suggesting that doped graphene has higher sensitivity to NO 2 gas molecules than pristine graphene. Analysis of the charge transfer and differential charge densities indicated weak physisorption of NO 2 on pristine and N-doped graphene, whereas stronger chemisorption of NO 2 occurred on Ru-doped and N–Ru- co -doped graphene because of the formation of chemical bonds between NO 2 and the doped surfaces. The peak absorption and reflection coefficients of NO 2 adsorbed on N–Ru- co -doped graphene are approximately 2.88 and 7.75 times higher, respectively, than those of NO 2 adsorbed on pristine graphene. The substantial changes of the electronic and optical properties of N–Ru- co -doped graphene upon interaction with NO 2 can be exploited for the development of highly sensitive and selective NO 2 gas sensors.

Source: ACS Omega

DOI: 10.1021/acsomega.4c09163