Work

On the relevance between fine structure and enhanced performance of skutterudite thermoelectric materials: X-ray spectroscopy studies

Year: 2016

Type: article

Abstract: The relevance between the fine structure and transport performance of thermoelectric materials can be revealed by X-ray spectroscopy including X-ray absorption and emission spectra as an effective tool. In this paper, the experimental spectra of extended X-ray absorption fine structure (EXAFS), X-ray absorption near-edge structure (XANES), and valence-band X-ray photoelectron spectroscopy (XPS) of Ba and In double-filled skutterudites (BaxInyCo4Sb12) were analyzed via the first-principles calculation and spectrum simulation. The atomic-scale fine structures indicate that the rectangle Sb4 rings become square when the total filing fraction of Ba and In increases. The transition of Sb4 rings leads to the band convergence and density of states (DOS) increase of the SbSb ppσ bonding and ppπ∗ antibonding states. The enhanced TE performance of BaxInyCo4Sb12 is essentially attributed to the band convergence, the increased DOS near the Fermi level, and the resonant phonon scattering of Ba and In fillers.

Source: Journal of Materiomics

DOI: 10.1016/j.jmat.2016.06.001

Authors: Ping Wei, Wenyu Zhao, Dingguo Tang, Wanting Zhu, Xiaolei Nie, Qingjie Zhang

Institutions: Wuhan University of Technology, State Key Laboratory of Advanced Technology For Materials Synthesis and Processing

Language: English

Topic: Advanced Thermoelectric Materials and Devices

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,750