Graphene-based sensors
typically fail in the selectivity of target
gas detection when exposed to complex and multicompound atmospheres.
We have thoroughly compared the adsorptions of various interfering
gases (CO, NH
3
, CH
4
, C
2
H
2
, C
2
H
4
, CH
3
OH, and CH
3
Cl) with target HCHO on AgG and AgOG by first-principles simulations.
The results demonstrate that AgG shows a poor selectivity for HCHO
detection and an oxygen functionalized one can improve the selectivity
by enhancing the adsorption strength of HCHO and weakening those of
other gas molecules. Moreover, the sensing properties of the AgOG
sensors are evaluated by the NEGF method, and the predicted HCHO sensing
responses are 76 and 32% along the armchair and zigzag directions,
respectively. The present work helps shed some light on designing
graphene-based sensing materials with high selectivity.