Ontology highlight
ABSTRACT:
SUBMITTER: Zhang X
PROVIDER: S-EPMC5015081 | biostudies-other | 2016
REPOSITORIES: biostudies-other
Zhang Xiwen X Wang Yuanxu Y Yan Yuli Y Wang Chao C Zhang Guangbiao G Cheng Zhenxiang Z Ren Fengzhu F Deng Hao H Zhang Jihua J
Scientific reports 20160908
The previous experimental work showed that Hf- or Zr-doping has remarkably improved the thermoelectric performance of FeNbSb. Here, the first-principles method was used to explore the possible reason for such phenomenon. The substitution of X (Zr/Hf) atoms at Nb sites increases effective hole-pockets, total density of states near the Fermi level (EF), and hole mobility to largely enhance electrical conductivity. It is mainly due to the shifting the EF to lower energy and the nearest Fe atoms aro ...[more]