Thermoelectric properties of nanocarbons: Atomistic modeling
Lehmann T, Ryndyk DA, Cuniberti G (2016)
Publication Type: Journal article
Publication year: 2016
Journal
Book Volume: 213
Pages Range: 591-602
Journal Issue: 3
Abstract
We present a general atomistic ab initio-based modeling approach and numerical implementation for the calculation of thermoelectric properties of carbon nanomaterials. The approach is based on density functional theory calculations of electronic and vibrational properties in combination with quantum transport theory in the Green function formalism. It allows to calculate charge and heat transport, and therefore electrical conductance, thermopower (Seebeck coefficient), electron thermal conductance, phonon thermal conductance, and thermoelectric efficiency, i.e., figure of merit. We systematically investigated temperature, doping, and disorder dependence of the thermoelectric properties of the fundamental types of nanocarbons, such as graphene, metallic and semiconducting nanoribbons, as well as metallic and semiconducting nanotubes. Nanostructures open exciting new possibilities to tune electronic and thermal properties of materials for specific applications. In particular, low-dimensional systems are good candidates for new, highly-efficient thermoelectric materials. In this short review, the authors summarize a density functional theory based approach to calculate charge and heat transport by combining Landauer transport theory with the Green's function formalism. It allows the study of electrical, thermal and thermoelectric properties in nanoscale systems, and recent results on several nanocarbon systems, i.e., graphene, graphene nanoribbons and carbon nanotubes are presented.
Involved external institutions
Germany (DE)How to cite
APA:
Lehmann, T., Ryndyk, D.A., & Cuniberti, G. (2016). Thermoelectric properties of nanocarbons: Atomistic modeling. physica status solidi (a), 213(3), 591-602. https://doi.org/10.1002/pssa.201532610
MLA:
Lehmann, Thomas, Dmitry A. Ryndyk, and Gianaurelio (Giovanni) Cuniberti. "Thermoelectric properties of nanocarbons: Atomistic modeling." physica status solidi (a) 213.3 (2016): 591-602.
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