Structures and electronic properties of symmetric and nonsymmetric graphene grain boundaries
Structures and electronic properties of symmetric and nonsymmetric graphene grain boundaries
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对称和非对称石墨烯晶界的结构和电子性质
DOI：
10.1016/j.carbon.2012.12.021
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发表时间：
2013-04
期刊：
影响因子：
10.9
通讯作者：
Zhao, Jijun
中科院分区：
文献类型：
--
作者：
Zhang, Junfeng;Zhao, Jijun
采用密度泛函理论研究了周期长度达18 μ m的石墨烯晶界。研究了40种对称和非对称结构的晶界的原子结构、热力学稳定性和电子性质。根据晶界上五边形和七边形的排列方式，将晶界分为四类。一些非对称晶界在这里构建有相同的取向角的实验观察到的。晶界的形成能与取向差角和拐点角有关。当沿缺陷线的周期长度沿着大于1 nm时，非对称晶界具有与对称晶界相当的形成能。电子态密度的分析表明，晶界的存在通常会增加费米能级附近的态密度，而一些对称的晶界会由于局部的sp2-to-sp3再杂化而打开一个小的带隙。
The graphene grain boundaries with periodic length up to 18Å have been studied using density functional theory. Atomic structures, thermodynamic stabilities and electronic properties of 40 grain boundaries with symmetric and nonsymmetric structures were investigated. According to the arrangements of pentagons and heptagons on the boundary, grain boundaries were cataloged into four classes. Some nonsymmetric grain boundaries constructed here have identical misorientation angles to the experimentally observed ones. The formation energies of grain boundaries can be correlated with the misorientation angle and inflection angle. Nonsymmetric grain boundaries possess comparable formation energies to their symmetric counterparts when the periodic length along the defect line is larger than 1nm. Analysis of electronic density of states shows that the existence of a grain boundary usually increases the density of states near the Fermi level, whereas some symmetric grain boundaries can open a small band gap due to local sp2-to-sp3rehybridization.
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影响因子：
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通讯作者：
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影响因子：
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