Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation

Abstract Previous experiments showed that Hf/Sb co-doping in ZrNiSn impressively improved the electrical conductivity (σ). To explore the physical reasons for this improvement, the electronic structures of HfxZr1−xNiSn1−ySby (x = 0, 0.25, 0.5; y = 0, 0.02) have been systematically investigated by us...

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Autores principales:	Ju Zhang, Xiwen Zhang, Yuanxu Wang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/cc9acf22e9314031b243d7229b9f0301
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spelling	oai:doaj.org-article:cc9acf22e9314031b243d7229b9f03012021-12-02T15:05:45ZHf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation10.1038/s41598-017-15205-y2045-2322https://doaj.org/article/cc9acf22e9314031b243d7229b9f03012017-11-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-15205-yhttps://doaj.org/toc/2045-2322Abstract Previous experiments showed that Hf/Sb co-doping in ZrNiSn impressively improved the electrical conductivity (σ). To explore the physical reasons for this improvement, the electronic structures of HfxZr1−xNiSn1−ySby (x = 0, 0.25, 0.5; y = 0, 0.02) have been systematically investigated by using the first-principles method and semiclassical Boltzmann transport theory. 50% Hf doping at Zr site in ZrNiSn simultaneously increases the degeneracy and dispersion of energy bands near the conduction band edge, which are helpful to optimizing Seebeck coefficient and slightly improving σ. Furthermore, 2% Sb co-doping at Sn site in Hf0.5Zr0.5NiSn not only increases total density of states near the Fermi energy but also retains high mobility, and N v reaches eleven at the conduction band minimum, thereby inducing a large improvement in σ. Additionally, the Bader charge analysis shows the reason why Sb co-doping supplies more electrons. It is most likely derived from that Sb loses more electrons and Sb-Ni has a stronger hybridization than Sn-Ni. Moreover, we predict that the ZT of Hf0.5Zr0.5NiSn0.98Sb0.02 at 1000 K can reach 1.37 with the carrier concentration of 7.56 × 1018 cm−3, indicating that Hf/Sb co-doping may be an effective approach in optimizing thermoelectric properties of ZrNiSn alloy compounds.Ju ZhangXiwen ZhangYuanxu WangNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Ju Zhang Xiwen Zhang Yuanxu Wang Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation
description	Abstract Previous experiments showed that Hf/Sb co-doping in ZrNiSn impressively improved the electrical conductivity (σ). To explore the physical reasons for this improvement, the electronic structures of HfxZr1−xNiSn1−ySby (x = 0, 0.25, 0.5; y = 0, 0.02) have been systematically investigated by using the first-principles method and semiclassical Boltzmann transport theory. 50% Hf doping at Zr site in ZrNiSn simultaneously increases the degeneracy and dispersion of energy bands near the conduction band edge, which are helpful to optimizing Seebeck coefficient and slightly improving σ. Furthermore, 2% Sb co-doping at Sn site in Hf0.5Zr0.5NiSn not only increases total density of states near the Fermi energy but also retains high mobility, and N v reaches eleven at the conduction band minimum, thereby inducing a large improvement in σ. Additionally, the Bader charge analysis shows the reason why Sb co-doping supplies more electrons. It is most likely derived from that Sb loses more electrons and Sb-Ni has a stronger hybridization than Sn-Ni. Moreover, we predict that the ZT of Hf0.5Zr0.5NiSn0.98Sb0.02 at 1000 K can reach 1.37 with the carrier concentration of 7.56 × 1018 cm−3, indicating that Hf/Sb co-doping may be an effective approach in optimizing thermoelectric properties of ZrNiSn alloy compounds.
format	article
author	Ju Zhang Xiwen Zhang Yuanxu Wang
author_facet	Ju Zhang Xiwen Zhang Yuanxu Wang
author_sort	Ju Zhang
title	Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation
title_short	Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation
title_full	Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation
title_fullStr	Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation
title_full_unstemmed	Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation
title_sort	hf/sb co-doping induced a high thermoelectric performance of zrnisn: first-principles calculation
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/cc9acf22e9314031b243d7229b9f0301
work_keys_str_mv	AT juzhang hfsbcodopinginducedahighthermoelectricperformanceofzrnisnfirstprinciplescalculation AT xiwenzhang hfsbcodopinginducedahighthermoelectricperformanceofzrnisnfirstprinciplescalculation AT yuanxuwang hfsbcodopinginducedahighthermoelectricperformanceofzrnisnfirstprinciplescalculation
_version_	1718388733705715712

Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation

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