B-N@Graphene: Highly Sensitive and Selective Gas Sensor

We have performed density functional theory (DFT) calculations to study the gas (CO, CO₂, NO, and NO₂) sensing mechanism of pure and doped (B, N, and B-N) graphene surfaces. The calculated adsorption energies of the various toxic gases (CO, CO₂, NO, and NO₂) on the pure and doped graphene surfaces show, doping improves adsorption energy and selectivity. The electronic properties of the B-Ngraphene surfaces change significantly compared to pure and B and Ngraphene surfaces, while selective gas molecules are adsorbed. So, we report B-N codoping on graphene can be highly sensitive and selective for semiconductor-based gas sensor.