Ag-Mg antisite defect induced high thermoelectric performance of α-MgAgSb

Abstract Engineering atomic-scale native point defects has become an attractive strategy to improve the performance of thermoelectric materials. Here, we theoretically predict that Ag-Mg antisite defects as shallow acceptors can be more stable than other intrinsic defects under Mg-poor‒Ag/Sb-rich co...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Zhenzhen Feng, Jihua Zhang, Yuli Yan, Guangbiao Zhang, Chao Wang, Chengxiao Peng, Fengzhu Ren, Yuanxu Wang, Zhenxiang Cheng
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/1d8bb3559e184f5899dd5f1d7ac354c1
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:1d8bb3559e184f5899dd5f1d7ac354c1
record_format	dspace
spelling	oai:doaj.org-article:1d8bb3559e184f5899dd5f1d7ac354c12021-12-02T11:52:42ZAg-Mg antisite defect induced high thermoelectric performance of α-MgAgSb10.1038/s41598-017-02808-82045-2322https://doaj.org/article/1d8bb3559e184f5899dd5f1d7ac354c12017-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-02808-8https://doaj.org/toc/2045-2322Abstract Engineering atomic-scale native point defects has become an attractive strategy to improve the performance of thermoelectric materials. Here, we theoretically predict that Ag-Mg antisite defects as shallow acceptors can be more stable than other intrinsic defects under Mg-poor‒Ag/Sb-rich conditions. Under more Mg-rich conditions, Ag vacancy dominates the intrinsic defects. The p-type conduction behavior of experimentally synthesized α-MgAgSb mainly comes from Ag vacancies and Ag antisites (Ag on Mg sites), which act as shallow acceptors. Ag-Mg antisite defects significantly increase the thermoelectric performance of α-MgAgSb by increasing the number of band valleys near the Fermi level. For Li-doped α-MgAgSb, under more Mg-rich conditions, Li will substitute on Ag sites rather than on Mg sites and may achieve high thermoelectric performance. A secondary valence band is revealed in α-MgAgSb with 14 conducting carrier pockets.Zhenzhen FengJihua ZhangYuli YanGuangbiao ZhangChao WangChengxiao PengFengzhu RenYuanxu WangZhenxiang ChengNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-12 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Zhenzhen Feng Jihua Zhang Yuli Yan Guangbiao Zhang Chao Wang Chengxiao Peng Fengzhu Ren Yuanxu Wang Zhenxiang Cheng Ag-Mg antisite defect induced high thermoelectric performance of α-MgAgSb
description	Abstract Engineering atomic-scale native point defects has become an attractive strategy to improve the performance of thermoelectric materials. Here, we theoretically predict that Ag-Mg antisite defects as shallow acceptors can be more stable than other intrinsic defects under Mg-poor‒Ag/Sb-rich conditions. Under more Mg-rich conditions, Ag vacancy dominates the intrinsic defects. The p-type conduction behavior of experimentally synthesized α-MgAgSb mainly comes from Ag vacancies and Ag antisites (Ag on Mg sites), which act as shallow acceptors. Ag-Mg antisite defects significantly increase the thermoelectric performance of α-MgAgSb by increasing the number of band valleys near the Fermi level. For Li-doped α-MgAgSb, under more Mg-rich conditions, Li will substitute on Ag sites rather than on Mg sites and may achieve high thermoelectric performance. A secondary valence band is revealed in α-MgAgSb with 14 conducting carrier pockets.
format	article
author	Zhenzhen Feng Jihua Zhang Yuli Yan Guangbiao Zhang Chao Wang Chengxiao Peng Fengzhu Ren Yuanxu Wang Zhenxiang Cheng
author_facet	Zhenzhen Feng Jihua Zhang Yuli Yan Guangbiao Zhang Chao Wang Chengxiao Peng Fengzhu Ren Yuanxu Wang Zhenxiang Cheng
author_sort	Zhenzhen Feng
title	Ag-Mg antisite defect induced high thermoelectric performance of α-MgAgSb
title_short	Ag-Mg antisite defect induced high thermoelectric performance of α-MgAgSb
title_full	Ag-Mg antisite defect induced high thermoelectric performance of α-MgAgSb
title_fullStr	Ag-Mg antisite defect induced high thermoelectric performance of α-MgAgSb
title_full_unstemmed	Ag-Mg antisite defect induced high thermoelectric performance of α-MgAgSb
title_sort	ag-mg antisite defect induced high thermoelectric performance of α-mgagsb
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/1d8bb3559e184f5899dd5f1d7ac354c1
work_keys_str_mv	AT zhenzhenfeng agmgantisitedefectinducedhighthermoelectricperformanceofamgagsb AT jihuazhang agmgantisitedefectinducedhighthermoelectricperformanceofamgagsb AT yuliyan agmgantisitedefectinducedhighthermoelectricperformanceofamgagsb AT guangbiaozhang agmgantisitedefectinducedhighthermoelectricperformanceofamgagsb AT chaowang agmgantisitedefectinducedhighthermoelectricperformanceofamgagsb AT chengxiaopeng agmgantisitedefectinducedhighthermoelectricperformanceofamgagsb AT fengzhuren agmgantisitedefectinducedhighthermoelectricperformanceofamgagsb AT yuanxuwang agmgantisitedefectinducedhighthermoelectricperformanceofamgagsb AT zhenxiangcheng agmgantisitedefectinducedhighthermoelectricperformanceofamgagsb
_version_	1718394969751814144

Ag-Mg antisite defect induced high thermoelectric performance of α-MgAgSb

Ejemplares similares