First-Principles Study of Sulfur Dioxide Sensor Based on Phosphorenes (original) (raw)

2016, IEEE Electron Device Letters

The adsorption behaviors of sulfur dioxide (SO 2) gas molecule over pristine, boron-, silicon-, sulfur-, and nitrogen-doped phosphorenes are theoretically studied using first-principles approach based on density-functional theory (DFT). The adsorption energy (E a), adsorption distance (d) and Mulliken charge (Q) of SO 2 molecules adsorbed on the different phosphorenes are calculated. The simulation results demonstrate that pristine phosphorene is sensitive to SO 2 gas molecule with a moderate adsorption energy and an excellent charge transfer, while evidence of negative effect is observed during doping with S and N. We also observe that B-or Si-doped phosphorene exhibits extremely high reactivity towards SO 2 with a stronger adsorption energy, indicating that they are not suitable for use as SO 2 sensors, but have potential applications in the development of metal-free catalysts for SO 2. Therefore, we suggest that pristine phosphorene could be an excellent candidate as sensor for the polluting gas SO 2 .