Work Function of Bismuth Telluride: First-Principles Approach

Abstract

First-principles approach is demonstrated to calculate the work function of Bi2Te3. The reference potential and the vacuum energy levels are extracted from the Bi2Te3 (0001) surface structure using the reference potential method based on the density functional theory. The one-shot GOWO many-body perturbation theory is used to place the bulk band edge energies with respect to the reference level and the vacuum energy. At last, the work function of 5.301 - 5.131 eV is predicted for Bi2Te3 (0001) surface and compared to various elements.

18 pages (including manuscript + 2 tables + 4 figures), submitted to J. Kor. Phys. Soc on 14-Nov-2017

References in corpus (5)

• Theory of enhancement of thermoelectric properties of materials with nanoinclusions
• Band Offsets at the Si/SiO${}_2$ Interface from Many-Body Perturbation Theory
• Hybrid-Density Functional Theory Study on Band Structures of Tetradymite-Bi2Te3, Sb2Te3, Bi2Se3, and Sb2Se3 Thermoelectric Materials
• Prediction of Band Structure of $B{i}_{2}T{e}_3$-related Binary and Ternary Thermoelectric Materials
• Thermoelectric power factor of Bi-Sb-Te and Bi-Te-Se alloys and doping strategy: First-principles study

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