Table 1 The bandgap Egap (eV), interfacial spacing (d), and bader charge analysis of optimized PG with gas molecules
From: Penta-Graphene as a Potential Gas Sensor for NOx Detection
Structure | Egap (eV) | d (Å) | Bader charge (e) | |
|---|---|---|---|---|
Molecules | PG | |||
PG/CO | 2.35 | 2.40 | 0.006 | − 0.006 |
PG/CO2 | 2.37 | 2.73 | 0.023 | − 0.023 |
PG/NH3 | 2.34 | 2.43 | − 0.011 | 0.011 |
PG/NO | 1.14 | 1.52 | 0.243 | − 0.243 |
PG/NO2 | 1.62 | 1.29 | 0.517 | − 0.517 |