Abstract
In this paper, the thermoelectric, electronic and structural properties of lead-based chalcogenides PbX (X = O, S, Se, Te) and tellurium-based YTe (Y = Si, Ge, Sn, Pb) nano-layers were calculated using density functional theory. In this method, we used the ultrasoft pseudopotential and the GGA-PBE approximation to solve the Schrodinger equation. The electronic band structure results showed that the lead-based chalcogenides PbX nano-layers are semiconductors with a direct band-gap. The tellurium-based YTe nano-layers showed metallic behavior and among them only PbTe nano-layers is a semiconductor. The thermoelectric properties of these materials were calculated using Boltzmann's semi-classical theory in the temperature range of 300–800 K. Thermoelectric results showed that, lead-based nanolayers have higher thermoelectric proprties than tellurium-based compounds.
Published Version
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