Tight-binding energy dispersions of armchair-edge graphene nanostrips
Tight-binding energy dispersions of armchair-edge graphene nanostrips
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DOI：
10.1103/physrevb.77.115116
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发表时间：
2008-03
影响因子：
3.7
通讯作者：
D. Gunlycke;C. T. White
中科院分区：
文献类型：
--
作者：
D. Gunlycke;C. T. White
提出了一种端氢扶手椅边缘石墨烯纳米带的紧密结合模型，其中包括第三近邻碳-碳相互作用和边缘扭曲。该模型很好地再现了第一性原理局部密度泛函计算中发现的带隙。该模型还得出了在费米能级附近与第一原理结果非常吻合的能量色散关系。给出了色散关系的近似解析表达式$\stackrel{P\vec}{k}\ensuremath{\cdot}\stackrel{P\vec}{P}$和有效质量表达式。最后，估计电子-声子耦合常数为$40\phantom{\rule{0.3em}{0ex}}\ mathm {eV}∕\ mathm {nm}$。
A tight-binding model of hydrogen-terminated armchair-edge graphene nanostrips is presented, which includes up to third-nearest-neighbor carbon-carbon interactions and edge distortion. The model reproduces the band gaps found in first-principles local-density-functional calculations well. The model also leads to energy dispersion relations in excellent agreement with first-principles results in the vicinity of the Fermi level. Approximate analytical $\stackrel{P\vec}{k}\ensuremath{\cdot}\stackrel{P\vec}{p}$ and effective mass expressions of the dispersion relations are also presented. Finally, the electron-phonon coupling constant is estimated to be $40\phantom{\rule{0.3em}{0ex}}\mathrm{eV}∕\mathrm{nm}$.