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Electronic properties and charge carrier mobilities of graphynes and graphdiynes from first principles
Author(s) -
Xi Jinyang,
Wang Dong,
Shuai Zhigang
Publication year - 2014
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1213
Subject(s) - graphene , nanoelectronics , charge carrier , phonon , condensed matter physics , electron mobility , materials science , charge (physics) , boltzmann equation , density functional theory , electric field , electronic structure , chemical physics , nanotechnology , chemistry , physics , computational chemistry , quantum mechanics
The sp 1 + sp 2 hybridized carbon allotropes, graphynes (GYs) and graphdiynes (GDYs), have attracted increased attention, and researches from both theoretical and experimental communities are emerging. Theoretical calculations show that the electronic properties of GYs and GDYs can be tuned by straining, cutting into nanoribbons with different widths and edge morphology, and applying external electric fields. Due to their unique electronic properties, GYs and GDYs exhibit charge carrier mobility as high as ∼10 4 –10 5 cm 2 V −1 second −1 at room temperature based on the first‐principle calculations and the Boltzmann transport equation. Interestingly, the charge carrier mobility in 6,6,12‐GY with double Dirac cone structure is found to be even larger than that in graphene at room temperature. Through an in‐depth description of electron–phonon couplings by density functional perturbation theory, it is suggested that the intrinsic charge carrier transport in these carbon allotropes is dominated by the longitudinal acoustic phonon scatterings over a wide range of temperatures, although scatterings with optical phonon modes cannot be neglected at high temperatures. The unique electronic properties of GYs and GDYs make them highly promising for applications in next generation nanoelectronics. WIREs Comput Mol Sci 2015, 5:215–227. doi: 10.1002/wcms.1213 This article is categorized under: Structure and Mechanism > Computational Materials Science