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Journal of Applied Physics / Volume 110 / Issue 6 / ARTICLES / Electronic Structure and Transport

J. Appl. Phys. 110, 063716 (2011); http://dx.doi.org/10.1063/1.3639279 (9 pages)

Electronic, optical and thermal properties of the hexagonal and rocksalt-like Ge2Sb2Te5 chalcogenide from first-principle calculations

Thierry Tsafack1, Enrico Piccinini2, Bong-Sub Lee3, Eric Pop4, and Massimo Rudan2,1

1DEIS – Dipartimento di Elettronica, Informatica e Sistemistica, University of Bologna, Viale Risorgimento 2, I-40136 Bologna, Italy
2E. De Castro Advanced Research Center on Electronic Systems ARCES, University of Bologna, Via Toffano 2/2, I-40125 Bologna, Italy
3Department of Materials Science and Engineering and the Coordinated Science Laboratory, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
4Department of Electrical and Computer Engineering, Micro and Nanotechnology Lab, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

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(Received 4 March 2011; accepted 11 August 2011; published online 26 September 2011)

We present a comprehensive computational study on the properties of rock salt-like and hexagonal chalcogenide Ge2Sb2Te5 supported by experimental data. We calculate the electronic structure using density functional theory (DFT); the obtained density of states (DOS) compares favorably with experiments, and is suitable for transport analysis. Optical constants including refractive index and absorption coefficient capture major experimental features, aside from an energy shift owed to an underestimate of the bandgap that is typical of DFT calculations. We also compute the phonon DOS for the hexagonal phase, obtaining a speed of sound and thermal conductivity in good agreement with the experimental lattice contribution. The calculated heat capacity reaches ∼1.4 × 106 J/(m3 K) at high temperature, in agreement with experiments, and provides insight into the low-temperature range (<150 K), where data are unavailable.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHOD AND CALCULATIONS
  3. RESULTS AND DISCUSSION
    1. Band diagram and density of states
    2. Optical properties
    3. Phonon calculation
  4. CONCLUSION

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KEYWORDS and PACS

Keywords

ab initio calculations, absorption coefficients, acoustic wave velocity, chalcogenide glasses, density functional theory, electronic density of states, electronic structure, energy gap, germanium compounds, phonons, refractive index, specific heat, thermal conductivity

PACS

  • 81.05.Gc

    Amorphous semiconductors

  • 78.20.Ci

    Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)

  • 71.23.Cq

    Amorphous semiconductors, metallic glasses, glasses

  • 66.70.Hk

    Glasses and polymers

  • 65.60.+a

    Thermal properties of amorphous solids and glasses: heat capacity, thermal expansion, etc.

  • 62.65.+k

    Acoustical properties of solids

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3639279

PUBLICATION DATA

ISSN

0021-8979 (print)  
1089-7550 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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