Gas Sensing Performance of Pristine and Monovacant C6BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

The application potential of pristine and monovacant C6BN for sensing gaseous pollutants (CO, CO2, NO, NO2, NH3, H2S, and SO2) is investigated using density functional theory with van der Waals dis...