Volume 113, Number 5, March 2016
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||01 April 2016|
Structure and thermoelectric properties of the quaternary compound Cs2[PdCl4]I2 with ultralow lattice thermal conductivity
1 College of Physics and Electronic Engineering, Henan Normal University - Xinxiang, Henan 453007, China
2 School of Physics Science and Engineering, Tongji University - Shanghai 200092, China
3 College of Physics and Electrical Engineering, Anyang Normal University - Anyang, Henan 455000, China
Received: 25 January 2016
Accepted: 21 March 2016
We study the electronic structure and thermoelectric properties of Cs2[PdCl4]I2 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 Cs2[PdCl4]I2 indicates a similar Zintl phase crystal structure. Cs2[PdCl4]I2 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 Cs2[PdCl4]I2 are higher than that of the known high-performance thermoelectric material CuGaTe2. The combination of good transport properties and ultralow lattice thermal conductivity suggests that Cs2[PdCl4]I2 can be a promising p-type thermoelectric material.
PACS: 72.15.-v – Electronic conduction in metals and alloys / 72.20.-i – Conductivity phenomena in semiconductors and insulators
© EPLA, 2016
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