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

Abstract

We present a comprehensive computational study on the properties of face-centered cubic and hexagonal chalcogenide Ge2Sb2Te5. We calculate the electronic structure using density functional theory (DFT); the obtained density of states (DOS) compares favorably with experiments, also looking suitable for transport analysis. Optical constants including refraction index and absorption coefficient capture major experimental features, aside from an energy shift owed to an underestimate of the band gap 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 x 106 J/(m3 K) at high temperature, in agreement with experimental data, and provides insight into the low-temperature range (< 150 K), where data are unavailable.

19 pages, 8 figures

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Coexistence of tetrahedral and octahedral-like sites in amorphous phase change materials

Cited by in corpus (4)

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• Temperature control of thermal radiation from heterogeneous bodies
• Transport Properties of Cubic Crystalline Ge${}_2$Sb${}_2$Te${}_5$: A Potential Low-temperature Thermoelectric Material
• Significant four-phonon scattering and its heat transfer implications in crystalline Ge${}_2$Sb${}_2$Te${}_5$