Structure and thermoelectric properties of the quaternary compound Cs 2 [PdCl 4 ]I 2 with ultralow lattice thermal conductivity
Year: 2016
Type: article
Abstract: We study the electronic structure and thermoelectric properties of Cs 2 [PdCl 4 ]I 2 with ultralow lattice thermal conductivity using first-principles calculations and the semi-classical Boltzmann transport theory. The coexistence of several ionic and covalent bonds in Cs 2 [PdCl 4 ]I 2 indicates a similar Zintl phase crystal structure. Cs 2 [PdCl 4 ]I 2 is an indirect-band semiconductor with high density of states near the valence band maximum, which leads to high Seebeck coefficients even at high carrier concentrations. The calculated transport properties of p-type Cs 2 [PdCl 4 ]I 2 are higher than that of the known high-performance thermoelectric material CuGaTe 2 . The combination of good transport properties and ultralow lattice thermal conductivity suggests that Cs 2 [PdCl 4 ]I 2 can be a promising p-type thermoelectric material.
Source: Europhysics Letters (EPL)
Authors: Wenfeng Li, Gui Yang
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2330843355