石墨炔中的载流子迁移率应比石墨烯中的更大：一项理论预测。

Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction.

作者信息

Chen Jianming, Xi Jinyang, Wang Dong, Shuai Zhigang

机构信息

†Key Laboratory of Organic Solids, Beijing National Laboratory for Molecular Science (BNLMS), Institute of Chemistry, Chinese Academy of Sciences, 100190 Beijing, People's Republic of China.

‡MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, 100084 Beijing, People's Republic of China.

出版信息

J Phys Chem Lett. 2013 May 2;4(9):1443-8. doi: 10.1021/jz4005587. Epub 2013 Apr 15.

DOI:10.1021/jz4005587

PMID:26282296

Abstract

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 × 10(5) cm(2) V(-1) s(-1) for holes and 5.41 × 10(5) cm(2) V(-1) s(-1) for electrons at room temperature, which is found to be larger than that of graphene (∼ 3 × 10(5) cm(2) V(-1) s(-1)).

摘要

我们在此表明，新型sp-sp(2)杂化平面6,6,12-石墨炔片中的载流子迁移率应比石墨烯片中的载流子迁移率更大。石墨炔和石墨烯在费米表面附近均呈现狄拉克锥结构。然而，由于sp-sp(2)杂化在石墨炔中形成了三键，与石墨烯相比，电子-声子散射减少。通过使用与形变势理论相结合的玻尔兹曼输运方程，在第一性原理水平上计算载流子迁移率。在室温下，6,6,12-石墨炔的本征迁移率对于空穴为4.29×10(5) cm(2) V(-1) s(-1)，对于电子为5.41×10(5) cm(2) V(-1) s(-1)，发现其大于石墨烯的迁移率（约3×10(5) cm(2) V(-1) s(-1)）。