Gas Sensitivity of Cr Doped BN Sheets

Abstract

Listen

Translate article

Using Density Function Theory (DFT), the lattice parameters of Cr doped BN sheets are optimized, which are still kept on 2D planar geometry, and the band gap and the gas sensitivity are studied. The simulation results show that the gas molecule is very easy to be absorbed by Cr doped N in BN sheet, which is more stable structure. At the same time the band gap is very easy to be tuned by adsorption the gases on the Cr doped BN sheet. The band gap decreases from 4.704eV to 0.053eV. Through adsorption energy, we find Cr substitution N on BN sheet has strong sensitivity to the gases such as N2, O2, CO, NO, CO2, NO2, H2S, CH2O etc. In a word, Cr doped BN sheet is a promising material in gas sensors and tuning the band gap et al.