Abstract
AbstractThe sensitivity of pristine silicon carbide nanocage Si12C12 and their doping with n-type (SiP–Si11C12) and p-type (CB–Si12C11) were investigated for NO2, SO2, and NH3 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 SO2, NO2, and NH3 gases compared with pristine and n-type doped nanocages.
Publisher
Springer Science and Business Media LLC
Subject
Materials Chemistry,Industrial and Manufacturing Engineering,General Chemical Engineering,Biochemistry,General Chemistry
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