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Applied surface science v.433, 2018년, pp.575 - 581   SCI SCIE
본 등재정보는 저널의 등재정보를 참고하여 보여주는 베타서비스로 정확한 논문의 등재여부는 등재기관에 확인하시기 바랍니다.

High Selective Gas Detection for small molecules based on Germanium selenide monolayer

Liu, Lian (Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University, Chongqing 400044, China ) ; Yang, Qun (Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University, Chongqing 400044, China ) ; Wang, Zeping (Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University, Chongqing 400044, China ) ; Ye, Huaiyu (Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University, Chongqing 400044, China ) ; Chen, Xianping (Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University, Chongqing 400044, China ) ; Fan, Xuejun (Department of Mechanical Engineering, Lamar University, Beaumont, TX 77710, USA ) ; Zhang, Guoqi (Electronic Components, Technology and Materials, Delft University of Technology, Delft 2628 CD, The Netherlands ) ;
  • 초록  

    Abstract Predictive calculations based on density functional theory (DFT) are used here to study the electronic and optical properties of GeSe monolayer after adsorbing gas molecules (O 2 , NH 3 , SO 2 , H 2 , CO 2 , H 2 S, NO 2 , CH 4 , H 2 O, NO, CO). Our results reveal that for all the gas molecules considered, only NH 3 is adsorbed on GeSe monolayer by physisorption. Whereas SO 2 and NO 2 are chemisorbed on GeSe monolayer with strong adsorption energies. In addition, the adsorption of O 2 , NO and NO 2 distinctly enhances the optical absorbance and broaden the absorbance range of GeSe monolayer in visible light region. Also, it is found that the adsorption of H 2 S, NO and NH 3 can reduce the work function of the GeSe monolayer. The results indicate that GeSe monolayer is not only a promising candidate for the sensing, capture, and storage of NH 3 , but also an anticipated disposable gas sensor or metal-free catalyst for detecting and catalyzing SO 2 and NO 2 . Furthermore, it has excellent potential to be applied to optical sensors, solar cells, nanoelectronics or optoelectronics devices. Highlights Adsorption mechanism of gas molecules on GeSe monolayer is investigated. GeSe monolayer is a candidate for the sensing of NH 3 with high selectivity. The optical absorbance is enhanced after adsorption. The gas molecules affect the work function of GeSe monolayer. Graphical abstract [DISPLAY OMISSION]


  • 주제어

    Density functional theory .   GeSe monolayer .   Gas sensor.  

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