Electronic and Transport Properties of Strained and Unstrained Ge₂Sb₂Te₅: A DFT Investigation.

ABSTRACT: In recent years, layered chalcogenides have attracted interest for their appealing thermoelectric properties. We investigated the Ge₂Sb₂Te₅ compound in two different stacking sequences, named stacking 1 (S1) and stacking 2 (S2), wherein the Ge and Sb atomic positions can be interchanged in the structure. The compound unit cell, comprising nine atoms, is made of two layers separated by a gap. We show, using the quantum theory of atoms in molecules, that the bonding across the layers has characteristics of transit region bonding, though with a close resemblance to closed-shell bonding. Both S1 and S2 are shown to bear a similar small gap. The full determination of their thermoelectric properties, including the Seebeck coefficient, electrical conductivity and

SUBMITTER: Tian J 

PROVIDER: S-EPMC10385833 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature