Monolayer PC<sub>3</sub>: A promising material for environmentally toxic nitrogen-containing multi gases.

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第一作者： Kaptan,Rajput

第一单位： Materials and Biophysics Group, Department of Applied Physics, Sardar Vallabhbhai National Institute of Technology, Surat, India.

作者： Kaptan,Rajput ^[1] ; Junjie,He ^[2] ; Thomas,Frauenheim ^[3] ; Debesh R,Roy ^[4]

作者单位： Materials and Biophysics Group, Department of Applied Physics, Sardar Vallabhbhai National Institute of Technology, Surat, India. ^[1] Bremen Center for Computational Materials Science, University of Bremen, 28359 Bremen, Germany; Department of Physical and Macromolecular Chemistry & Charles University Centre of Advanced Materials, Faculty of Science, Charles University in Prague, Hlavova 8, Prague 2 128 43, Czech Republic. ^[2] Bremen Center for Computational Materials Science, University of Bremen, 28359 Bremen, Germany; Computational Science Research Center (CSRC) Beijing and Computational Science and Applied Research (CSAR) Institute, Shenzhen, Beijing 100193, China. Electronic address: thomas.frauenheim@bccms.uni-bremen.de. ^[3] Materials and Biophysics Group, Department of Applied Physics, Sardar Vallabhbhai National Institute of Technology, Surat, India; Bremen Center for Computational Materials Science, University of Bremen, 28359 Bremen, Germany; Hanse-Wissenschaftskolleg (HWK), Lehmkuhlenbusch 4, 27753 Delmenhorst, Germany. Electronic address: drr@phy.svnit.ac.in. ^[4]

关键词 AIMD Band unfolding Charge transfer Charge transport DFT NCGs sensor NEGF PC(3)

主题词吸附(Adsorption);电子(Electrons);气体(Gases);纳米结构(Nanostructures);氮(Nitrogen)

DOI 10.1016/j.jhazmat.2021.126761

PMID 34418836

发布时间 2021-11-23

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