Promoting sensitivity and selectivity of NO2 gas sensor based on (P,N)-doped single-layer WSe2: A first principles study

Results in Physics

卷:34

Xiangfu Wang¹  Wei Li²  Jie Xu²  Jinze Li³  Chen Zhu⁴  Kang Duan⁴ 

[1] Corresponding authors at: College of Electronic and Optical Engineering and College of Microelectronics, Jiangsu Optical Communication Engineering Technology Research Center, Nanjing Universuty of Posts and Telecommunications, Nanjing 210023, China.;

[2] Jiangsu Province Engineering Research Center for Fabrication and Application of Special Optical Fiber Materials and Devices, Nanjing 210093, China;

[3] State Key Laboratory of Luminescent Materials and Devices, South China University of Technology, Guangzhou 510641, China;

[4] College of Electronic and Optical Engineering and College of Microelectronics, Jiangsu Optical Communication Engineering Technology Research Center, Nanjing Universuty of Posts and Telecommunications, Nanjing 210023, China;

关键词: Single-layer;    Gas molecules;    Adsorption energy;    First principles calculation;   

DOI  :  

来源: DOAJ

【 摘 要 】

Two-dimensional transition metal disulfides(TMDs) has attracted considerable attention on gas sensor due to its excellent physicochemical properties. But the disadvantage is that the interaction between TMDs and gas is too weak, so that the response of sensor is difficult to be detected. In this study, the sensing ability of single-layer P and N atom doped WSe2 for common gases have been evaluated, including CO, SO2, H2O, NH3 and NO2. The molecular model of the adsorption systems is established, and the changes of electronic structure and adsorption behavior of the gas after doping are discussed from the binding energy, adsorption energy, band structure and density of states (DOS) by using density functional theory (DFT). The results show that dopants can improve the adsorption strength between gas molecules and substrates, among which the adsorption effect of NO2 gas molecule is the best, and the adsorption energy of WSe2 doped with single-layer P atoms is the largest. The calculation also shows that the P and N atom doped system has shorter adsorption distance and more charge transfer than the single-layer pristine WSe2. It can be inferred that single-layer N-doped WSe2 can be used as an effective, potential and highly selective NO2 gas sensor.

【 授权许可】

Unknown