Highly Sensitive and Selective Gas Sensor Using Heteroatom Doping Graphdiyne: A DFT Study

Abstract The emergence of a two‐dimensional (2D) functionalized‐graphene structure, graphdiyne (GDY), promoting non‐metallic single atoms level to tailor its gas sensing performance. Herein, pristine, non‐metallic atom (N, B) doped 2D GDY is investigated for toxic and greenhouse gases sensing (CO, CO 2 , CH 4 , HCHO, H 2 S, SO 2 , SO 3 , NO 2 , NO, and NH 3 ). The B‐doped GDY (B‐GDY) compared with pure or N doped GDY displays gas sensitivity, especially excellent sensitivity and selectivity toward NO, NO 2 , and NH 3 . Additionally, a humid environment has demonstrated no effect on the weakening selectivity of B‐GDY for the studied gases. Meanwhile, the effect of external electric field (E‐field) on sensing was calculated, indicating that the bandgap of NO‐adsorbed system reached the lowest 0.188 eV at −0.5 V Å −1 and the highest 0.363 eV at −0.1 V Å −1 . This work paves the way on designing efficient and effective gas sensor toward toxic nitrogen‐based gases on GDY.