Theoretical Study on the Al-Doped Biphenylene Nanosheets as NO Sensors

Abstract Based on density functional theory calculations, we have studied the effect of Al doping on the electronic structure and gas-sensing properties of biphenylene (BP) nanosheets. We considered all possible NO adsorption centers on BP and Al-BP sheets. If a sp2 carbon atom located at the 4-, 6-, and 8-membered rings junction of the BP nanostructure is replaced by an Al atom, a NO molecule is adsorbed horizontally on the doped site with ΔG of -47.06 kcal mol-1. The HOMO-LUMO energy gap (Eg) decreases upon Al doping, which results in reduction of resistivity and therefore, Al-BP1 can detect the NO molecule.