Electronic structure of a thermoelectric material : CsBi4Te6

• We have calculated the electronic structure of CsBi4Te6 by means of first-principles self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital method. From our calculated electronic structure we have calculated the frequency dependent dielectric function. Our calculations shows that CsBi4Te6 a semiconductor with a band gap of 0.3 eV. The calculated dielectric function is very anisotropic. Our calculated density of state support the recent experiment of Chung et al. [Science 287 (2000) 10241 that CsBi4Te6 is a high performance thermoelectric material for low temperature applications. (C) 2008 Elsevier Ltd. All rights reserved.

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NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

Semiconductors

Electronic structure

Optical properties

Physics

Fysik

TECHNOLOGY

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