Berlin 2024 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 37: Poster IV
HL 37.25: Poster
Wednesday, March 20, 2024, 18:00–20:30, Poster F
Electronic band structure and thermoelectric properties of ternary SnSxSe2-x (x = 0,1,2) — Aliakbar Ghafari1,2 and •Christoph Janowitz3 — 1Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, 14109 Berlin, Germany — 2Department of Inorganic Chemistry, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany — 3Humboldt Universität, Institut für Physik, Newtonstr. 15, 12489 Berlin, Germany
We present a theoretical investigation of the electronic structure of layered metal dichalcogenides ternary SnSxSe2-x, with x = 0, 1, and 2. (A. Ghafari, C. Janowitz, Materialstoday Comm. 38, 107483, (2024)). Calculations involved density functional theory (DFT), density functional perturbation theory (DFPT), and Boltzmann transport theory. It has been found that adding Sulfur to the structure leads to an increase in i) direct and indirect band gaps, ii) the Seebeck coefficient iii) the acoustic and optical branches iv) the power factor and v) the lattice thermal conductivity. The thermoelectric properties are studied from the first principle for the whole series of compositions at the highest achievable n- and p-doping levels.
Keywords: density functional theory (DFT); density functional perturbation theory (DFPT); Boltzmann transport theory.