Table 1 Adsorption energy (Ead), Mulliken charge (Q) from the molecule to monolayer BAs, and distance (gas molecule/BAs) of the equilibrium nearest atom of gas molecule to atom of BAs monolayer
From: The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study
System | Ead (eV) | Q (e) | D (Å) | Style |
|---|---|---|---|---|
N2 | − 0.24 | − 0.014 | 3.65 | Acceptor |
O2 | − 0.35 | − 0.172 | 2.90 | Acceptor |
CO2 | − 0.28 | − 0.018 | 3.55 | Acceptor |
H2O | − 0.38 | − 0.030 | 3.63 | Acceptor |
CO | − 0.27 | − 0.024 | 3.50 | Acceptor |
NO | − 0.18 | 0.010 | 2.86 | Donor |
NO2 | − 0.43 | − 0.231 | 2.47 | Acceptor |
NH3 | − 0.34 | 0.007 | 3.27 | Donor |
SO2 | − 0.92 | − 0.179 | 2.46 | Acceptor |