Using first-principles
calculations, the structural, electronic,
and optical properties of CO
2
, CO, N
2
O, CH
4
, H
2
, N
2
, O
2
, NH
3
, acetone, and ethanol molecules adsorbed on a diazine monolayer
were studied to develop the application potential of the diazine monolayer
as a room-temperature gas sensor for detecting acetone, ethanol, and
NH
3
. We found that these molecules are all physically adsorbed
on the diazine monolayer with weak adsorption strength and charge
transfer between the molecules and the monolayer, but the physisorption
of only NH
3
, acetone, and ethanol remarkably modified the
electronic properties of the diazine monolayer, especially for the
obvious change in electric conductivity, showing that the diazine
monolayer is highly sensitive to acetone, NH
3
, and ethanol.
Further, the adsorption of NH
3
, acetone, and ethanol molecules
remarkably modifies, in varying degrees, the optical properties of
the diazine monolayer, such as work function, absorption coefficient,
and the reflectivity, whereas adsorption of other molecules has infinitesimal
influence. The different adsorption behaviors and influences of the
electronic and optical properties of molecules on the monolayer show
that the diazine monolayer has high selectivity to NH
3
,
acetone, and ethanol. The recovery time of NH
3
, acetone,
and ethanol molecules is, respectively, 1.2 μs, 7.7 μs,
and 0.11 ms at 300 K. Thus, the diazine monolayer has a high application
potential as a room-temperature acetone, ethanol, and NH
3
sensor with high performance (high selectivity and sensitivity,
and rapid recovery time).