Abstract
The sensitivity of pristine silicon carbide nanocage Si
12
C
12
and their doping with n-type (Si
P
–Si
11
C
12
) and p-type (C
B
–Si
12
C
11
) were investigated for NO
2
, SO
2
, and NH
3
gases using density functional theory (DFT). The reactivity of nanocages was examined through adsorption energy, charge transfer, the density of states (DOS), thermodynamic parameters, frontier molecular orbitals, molecular electrostatic potential, and nonlinear optical properties. The results revealed that doping with p-type has excellent sensitivity for SO
2
, NO
2
, and NH
3
gases compared with pristine and n-type doped nanocages.