Tunable band gap in half-fluorinated bilayer graphene under biaxial strains

被引：5

作者：

Hu, C. H. ^{[1
,2
]}

Zhang, Y. ^{[1
,2
]}

Liu, H. Y. ^{[3
]}

Wu, S. Q. ^{[1
,2
]}

Yang, Y. ^{[4
]}

Zhu, Z. Z. ^{[1
,2
,5
]}

机构：

[1] Xiamen Univ, Dept Phys, Xiamen 361005, Peoples R China

[2] Xiamen Univ, Inst Theoret Phys & Astrophys, Xiamen 361005, Peoples R China

[3] Jimei Univ, Sch Sci, Xiamen 361021, Peoples R China

[4] Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China

[5] Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2012年 / 65卷

基金：

中国国家自然科学基金;

关键词：

Bilayer graphene; Biaxial strain; Tunable band gap; Direct-to-indirect gap transition; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; BERRYS PHASE; STATE;

D O I：

10.1016/j.commatsci.2012.06.038

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Opening and tuning of the band gap of bilayer graphene (BLG) is of particular importance for its utilization in nanoelectronics. We presented here the electronic structures of two types of stoichiometrically half-fluorinated BLGs (i.e. C(2)Fs) as well as those under biaxial compressive and tensile strains. Our results reveal that both C(2)Fs are semiconductor with large direct band gaps in their unstrained configurations. Under biaxial compressive strains, the band gaps of both C(2)Fs can be reduced. However, by applying biaxial tensile strains, both C(2)Fs undergo a direct-to-indirect band gap transition. Electronic nature of the strain-tuned band gaps has been discussed. (c) 2012 Elsevier B.V. All rights reserved.

引用

页码：165 / 169

页数：5

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