Phosphorene, due to its large surface-to-volume ratio and high chemical activity, shows potential application for gas sensing. In order to explore its sensing performance, we have performed the first-principles calculations based on density functional theory (DFT) to investigate the perfect and C-doped zigzag phosphorene nanoribbons (C-ZPNRs) with a series of small gas molecules (NH3, NO, NO2, H2, O2, CO, and CO2) adsorbed. The calculated results show that NH3, CO2, O2 gas molecules have relatively larger adsorption energies than other gas molecules, indicating that phosphorene is more sensitive to these gas molecules. For C-ZPNRs configuration, the adsorption energy of NO and NO2 increase and that of other gas molecules decrease. Interestingly, the adsorption energy of hydrogen is −0.229 eV, which may be suitable for hydrogen storage. It is hoped that ZPNRs may be a good sensor for (NH3, CO2 and O2) and C-ZPNRs may be useful for H2 storage.
In this paper, the geometric and electronic structure of four gas molecules, including CH4, CH2O, CH3Cl and C6H6, on pristine and Cu/Ni‐modified C3N monolayer are investigated by using First principles. The calculations show that the Cu/Ni‐doping can effectively strengthen the gas adsorption ability of C3N. Upon gas‐C3N configuration, the adsorption energies are CH2O (0.11 eV) > C6H6 (0.09 eV) > CH3Cl (0.08 eV) > CH4 (0.05 eV). For Cu‐C3N configuration, the adsorption energies are C6H6 (3.26 eV) > CH3Cl (3.24 eV) > CH4 (3.22 eV) > CH2O (3.13 eV). For Ni‐C3N configuration, the adsorption energies are CH2O (1.48 eV) > C6H6 (0.66 eV) > CH3Cl (0.39 eV) > CH4 (0.11 eV). It is worth mentioning that the magnetic moment is reduced to 0 µB when CH2O are adsorbed on Cu/Ni‐C3N, and the maximum charge transfer is 0.71 e, 0.62 e, respectively. Moreover, its optical properties of adsorption of Volatile organic compounds (VOCs) gas molecules are studied. It can be found that the two main absorption peaks locate at 3.0 × 105 cm−1 nm and 2.8 × 105 cm−1 nm at the range of ultraviolet and visible light. The calculated results provide the theoretical reference for Cu‐C3N‐based VOCs sensors.
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