1. Silicon As an Unexpected n-Type Dopant in BiCuSeO Thermoelectrics
- Author
-
Jiahong Shen and Yue Chen
- Subjects
Materials science ,Condensed matter physics ,Dopant ,Silicon ,Doping ,Charge density ,chemistry.chemical_element ,02 engineering and technology ,Electronic structure ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Thermoelectric materials ,01 natural sciences ,0104 chemical sciences ,Electronegativity ,chemistry ,Computational chemistry ,Figure of merit ,General Materials Science ,0210 nano-technology - Abstract
As a promising thermoelectric material, BiCuSeO is of great interest for energy conversion. A higher figure of merit in n-type BiCuSeO than that in the p-type was predicted from theory, suggesting a need of in-depth investigations on the doping effects. In this work, the influences of group IV elements (Si, Ge, Sn, and Pb) on the electronic structures of BiCuSeO are studied from first principles. Despite the similar electronegativities of the group IV elements, Si is found to be an n-type dopant, being distinctly different from Ge, Sn, and Pb, which exhibit typical p-type behaviors. Detailed analysis on the doping effects is performed based on a recently developed band unfolding technique. Furthermore, Si-doped BiCuSeO is shown to have a higher power factor than p-type BiCuSeO from the Boltzmann transport theory.
- Published
- 2017
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