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Calculation of Thermopower of Graphene using Density Functional Theory
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- Authors
- Sang Soon Oh, Choon Gi Choi, Sung Yool Choi
- Issue Date
- 2009-06
- Citation
- International Conference of Recent Progress in Graphene Research (RPGR) 2009, pp.1-1
- Language
- English
- Type
- Conference Paper
- Abstract
- Recently, the thermoelectric properties of graphene have attracted much attention due to the experimental and theoretical importance of various scattering mechanisms in graphene transport properties [1,2]. There have been several experimental and theoretical research reports on the thermoelectric transport of graphene [2,3]. In these theoretical works, the density of states (DOS) of electron in graphene is assumed to be linear and symmetric form of D(E) ∝ |E| near the Dirac point. Although this is the first order approximation in the low temperature limit and shows qualitative agreement with the experimental results, there is room for improvement in estimating the graphene thermopower by considering more exact DOS function. In this work, we calculated the thermopower of 2D graphene using a DOS obtained by the density functional theory (DFT) calculation in order to include the asymmetric DOS. By combining the energy dependent scattering time [3] and the first-principle DOS, we obtained the thermopower for the whole temperature range. By comparing the thermopower from the DFT calculation with the Mott's formula, we analyzed the effects of the asymmetric DOS on thermopower near the Fermi temperature and in the high temperature limit.
- KSP Keywords
- 2D graphene, Density of states, Dependent scattering, First order approximation, Graphene transport, High Temperature, Scattering mechanism, Temperature range, Thermoelectric transport, Transport properties, density functional theory (DFT) calculations