Modulation effect of hydrogen and fluorine decoration on the surface work function of BN sheets | Zendy

Na Jiao | Zendy; Chaoyu He | Zendy; C. X. Zhang | Zendy; Xiangyang Peng | Zendy; Kaiwang Zhang | Zendy; Lizhong Sun | Zendy

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Modulation effect of hydrogen and fluorine decoration on the surface work function of BN sheets

Author(s) -

Na Jiao,

Chaoyu He,

C. X. Zhang,

Xiangyang Peng,

Kaiwang Zhang,

Lizhong Sun

Publication year - 2012

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4719097

Subject(s) - work function , fluorine , hydrogen , redistribution (election) , modulation (music) , work (physics) , density functional theory , materials science , function (biology) , chemical physics , chemistry , atomic physics , computational chemistry , nanotechnology , condensed matter physics , thermodynamics , physics , metallurgy , organic chemistry , layer (electronics) , evolutionary biology , politics , biology , political science , acoustics , law

Using first-principles calculations within the framework of density-functional theory, we studied the modulation effect of hydrogen/fluorine chemical decoration on the surface work function of BN sheets. We found that the difference in the work function (ΔWBN) between two surfaces of the chair structure varies with the different decoration. Geometric distortion and chemical effects cause opposite modulation effects, and the chemical effect plays a leading role by inducing charge redistribution in the system

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