Ab initio study of mechanical and thermal properties of GeTe-based and PbSe-based high-entropy chalcogenides.

ABSTRACT: GeTe-based and PbSe-based high-entropy compounds have outstanding thermoelectric (TE) performance and crucial applications in mid and high temperatures. Recently, the optimization of TE performance of high-entropy compounds has been focused on reducing thermal conductivity by strengthening the phonon scattering process to improve TE performance. We report a first-principles investigation on nine GeTe-based high-entropy chalcogenide solid solutions constituted of eight metallic elements (Ag, Pb, Sb, Bi, Cu, Cd, Mn, and Sn) and 13 PbSe-based high-entropy chalcogenide solid solutions: Pb_0.99-ySb_0.012Sn_ySe_1-2xTe_xS_x (x = 0.1, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, and y = 0) and Pb_0.99-ySb_0.012Sn_ySe

SUBMITTER: Hasan S 

PROVIDER: S-EPMC10533554 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature