Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction.
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)).
†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.
Jianming
J
Chen
‡MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, 100084 Beijing, People's Republic of China.
Jinyang
J
Xi
‡MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, 100084 Beijing, People's Republic of China.
Dong
D
Wang
†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.
Zhigang
Z
Shuai
Dirac cone; carrier mobility; first-principles; graphyne