Electronic and Optical Properties of Graphene Adsorbed with Methanol Molecules: First-Principles Calculations

Electronic and Optical Properties of Graphene Adsorbed with Methanol Molecules: First-Principles Calculations

Year:    2017

Author:    Xiuwen Zhao, Mengyao Liu, Xiaotian Zhang, Yufeng Li, Xiaobo Yuan, Junfeng Ren

Journal of Atomic and Molecular Sciences, Vol. 8 (2017), Iss. 3 : pp. 131–135

Abstract

Properties of methanol molecules adsorbed on graphene are studied theoretically and various adsorption geometrical structures, density of states as well as the optical properties are obtained by means of first-principles calculations. Electronic characteristics and optical properties of graphene are sensitive to the molecule adsorptions. It is found that band gap appears when the methanol molecules are adsorbed. The dielectric function, refractive index, extinction coefficient, absorption coefficient and the reflectivity are changed. In the case of one methanol molecule adsorption, the peaks for the imaginary of the dielectric function and the adsorption coefficient shift to the high energy region, and new peaks appear in the visible range. The maximum value of extinction coefficient rises, and new peaks appear in the visible range when two methanol molecules are adsorbed. 

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/jams.112217.122917a

Journal of Atomic and Molecular Sciences, Vol. 8 (2017), Iss. 3 : pp. 131–135

Published online:    2017-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    5

Keywords:   

Author Details

Xiuwen Zhao

Mengyao Liu

Xiaotian Zhang

Yufeng Li

Xiaobo Yuan

Junfeng Ren