Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction
Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction
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石墨烯中的载流子迁移率应该比石墨烯中的载流子迁移率更大：理论预测
DOI：
10.1021/jz4005587
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发表时间：
2013-05-02
影响因子：
5.7
通讯作者：
Shuai, Zhigang
中科院分区：
文献类型：
--
作者：
Chen, Jianming;Xi, Jinyang;Shuai, Zhigang
我们在这里表明，在新的sp-sp（2）杂化平面6，6，12-石墨炔片的载流子迁移率应该甚至大于在石墨烯片。石墨烯和石墨烯在费米面附近都呈现出狄拉克锥结构。然而，由于在石墨炔中形成三键的sp-sp（2）杂化，与石墨烯相比，电子-声子散射降低。采用Boltzmann输运方程结合形变势理论，在第一性原理水平上计算了载流子迁移率。在室温下，6，6，12-石墨炔的空穴的固有迁移率为4.29 x 10（5）cm（2）V-1 s（-1），电子的固有迁移率为541 x 10（5）cm（2）V-1 s（-1），发现其大于石墨烯的固有迁移率（类似于3 x 10（5）cm（2）V-1 s（-1））。
We show here that the carrier mobility in the novel sp-sp(2) hybridization planar 6,6,12-graphyne sheet should be even larger than that in the graphene sheet. Both graphyne and graphene exhibit a Dirac cone structure near the Fermi surface. However, due to the sp-sp(2) hybridization forming the triple bonds in graphyne, the electron-phonon scattering is reduced compared with that of graphene. The carrier mobility is calculated at the first-principles level by using the Boltzmann transport equation coupled with the deformation potential theory. The intrinsic mobility of the 6,6,12-graphyne is 4.29 x 10(5) cm(2) V-1 s(-1) for holes and 541 x 10(5) cm(2) V-1 s(-1) for electrons at room temperature, which is found to be larger than that of graphene (similar to 3 x 10(5) cm(2) V-1 s(-1)).