First-Principles Study of Sulfur Dioxide Sensor Based on Phosphorenes

作者：Yang, Qun; Meng, Rui-Shen; Jiang, Jun-Ke; Liang, Qiu-Hua; Tan, Chun-Jian; Cai, Miao; Sun, Xiang; Yang, Dao-Guo; Ren, Tian-Ling; Chen, Xian-Ping^*

来源：IEEE Electron Device Letters, 2016, 37(5): 660-662.

DOI：10.1109/LED.2016.2543243

• Density-functional theory
• phosphorene
• sulfur dioxide
• gas sensors

The adsorption behaviors of sulfur dioxide (SO2) gas molecule over pristine, boron-, silicon-, sulfur-, and nitrogen-doped phosphorenes are theoretically studied using first-principles approach based on density-functional theory. The adsorption energy (E-a), adsorption distance (d), and Mulliken charge (Q) of SO2 molecules adsorbed on the different phosphorenes are calculated. The simulation results demonstrate that pristine phosphorene is sensitive to SO2 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 toward SO2 with a stronger adsorption energy, indicating that they are not suitable for use as SO2 sensors, but have potential applications in the development of metal-free catalysts for SO2. Therefore, we suggest that pristine phosphorene could be an excellent candidate as sensor for the polluting gas SO2.

• 出版日期2016-5
• 单位桂林电子科技大学; 重庆大学; 清华大学