Pressure induced phase transition and band gap controlling in defective graphene mono-sheet: Density functional theory

被引：17
|
作者：
Talla, Jamal A. [1 ]
机构：
[1] Al Al Bayt Univ, Dept Phys, Al Mafraq 130040, Jordan
来源：
MATERIALS RESEARCH EXPRESS | 2019年 / 6卷 / 11期
关键词：
graphene mono-sheet; stone wales defects; electrical properties; uniaxial pressure; density functional theory; CARBON NANOTUBE BUNDLES; STONE-WALES DEFECTS; ELECTRICAL-PROPERTIES; HAECKELITE STRUCTURE; BORON; NITROGEN; SILICON; STRAIN; FIELD;
D O I：
10.1088/2053-1591/ab4408
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic properties of defective graphene mono-sheet under external pressure were investigated. Density functional theory was implemented to investigate the band gap variations of defective graphene mono-layer under uniaxial systematic and symmetric stress and strain. Besides, the obtained band gap is more controllable compared to other techniques. The band-gap variations with pressure suggests that, upon applying pressure (stress and strain), a tunable band gap of pristine graphene mono layer and graphene with different orientations of Stone-Wales defects can be achieved. We also monitored the influence of applying external pressure on the work function of pristine graphene mono-layer and graphene with Stone-Wales defects. Our results demonstrated that the work function of pristine as well as Stone-Wales defected graphene mono sheet can be efficiently controlled by selecting a specific pressure value.
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页数：9
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