Dependence of the electronic and crystal structure of a functionalized graphene on the concentration of chemically adsorbed fluorine

被引：2

作者：

Belenkov, M. E. ^{[1
]}

Chernov, V. M. ^{[1
]}

机构：

[1] Chelyabinsk State Univ, Br Kashirinykh 129, Chelyabinsk 454001, Russia

来源：

NANOSYSTEMS-PHYSICS CHEMISTRY MATHEMATICS | 2020年 / 11卷 / 06期

基金：

俄罗斯基础研究基金会;

关键词：

graphene; fluorographene; ab initio calculations; chemical adsorption; crystal structure; electronic properties;

D O I：

10.17586/2220-8054-2020-11-6-685-689

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

In this paper, we study the change in the fluorine-functionalized graphene layers depending on the fluorine concentration. Ab initio calculations were performed using the density functional theory method in the generalized gradient approximation. It was established that the metallic properties of the graphene layer become semiconducting after functionalization even at low concentrations of chemically adsorbed fluorine similar to 10 at.%. The band gap increases from 0.11 to 3.09 eV with an increase of the amount of adsorbed fluorine.

引用

页码：685 / 689

页数：5

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