Electronic Science and Technology ›› 2019, Vol. 32 ›› Issue (1): 5-10.doi: 10.16180/j.cnki.issn1007-7820.2019.01.002

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DFT Study on Gas Sensing Property of MoS2 Monolayer

ZANG Daojun1,LI Yunxiang2,XU Shuai1,WANG Yan1   

  1. 1. School of Mechanical Engineering,Jiangsu University,Zhenjiang 212013,China
    2. School of Physics,Optoelectronics and Energy,Soochow University,Suzhou 215006,China
  • Received:2018-01-15 Online:2019-01-15 Published:2018-12-29
  • Supported by:
    National Natural Science Foundation of China(51575246);Six Talent Peaks Project in Jiangsu Province(JXQC-006)


For the poor gas sensing property of MoS2 monolayer, Al doping strategy was employed to improve the dangling bonds inherent defects, thereby enhancing gas sensitivity. Through the calculation of formation energy and electron structure, the doping was confirmed experimentally and the conductivity was enhanced. The gas sensing property of material had gotten vastly improvement through the analysis of adsorption. Especially for ammonia, the adsorption energy and the electron transfer reached to -2.31 eV and 0.38e, respectively. The adsorption length reduced to 1.978 ?. Additionally, the doping basement possessed high selectivity to ammonia gas amid three kinds of gases.

Key words: MoS2 monolayer, doping strategy, first principles theory, band structure, density of state, gas sensing property

CLC Number: 

  • TN304.2