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

Journal Article


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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 ¿-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 ¿-MgAgSb by increasing the number of band valleys near the Fermi level. For Li-doped ¿-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 ¿-MgAgSb with 14 conducting carrier pockets.

Authors


  •   Feng, Zhenzhen (external author)
  •   Zhang, Jihua (external author)
  •   Yan, Yuli (external author)
  •   Zhang, Guangbiao (external author)
  •   Wang, Chao (external author)
  •   Peng, Chengxiao (external author)
  •   Ren, Fengzhu (external author)
  •   Wang, Yuan Xu (external author)
  •   Cheng, Zhenxiang

Publication Date


  • 2017

Citation


  • Feng, Z., Zhang, J., Yan, Y., Zhang, G., Wang, C., Peng, C., Ren, F., Wang, Y. & Cheng, Z. (2017). Ag-Mg antisite defect induced high thermoelectric performance of α-MgAgSb. Scientific Reports, 7 (1), 2572-1-2572-12.

Scopus Eid


  • 2-s2.0-85020047228

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=3615&context=aiimpapers

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/2570

Start Page


  • 2572-1

End Page


  • 2572-12

Volume


  • 7

Issue


  • 1

Place Of Publication


  • United Kingdom

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 ¿-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 ¿-MgAgSb by increasing the number of band valleys near the Fermi level. For Li-doped ¿-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 ¿-MgAgSb with 14 conducting carrier pockets.

Authors


  •   Feng, Zhenzhen (external author)
  •   Zhang, Jihua (external author)
  •   Yan, Yuli (external author)
  •   Zhang, Guangbiao (external author)
  •   Wang, Chao (external author)
  •   Peng, Chengxiao (external author)
  •   Ren, Fengzhu (external author)
  •   Wang, Yuan Xu (external author)
  •   Cheng, Zhenxiang

Publication Date


  • 2017

Citation


  • Feng, Z., Zhang, J., Yan, Y., Zhang, G., Wang, C., Peng, C., Ren, F., Wang, Y. & Cheng, Z. (2017). Ag-Mg antisite defect induced high thermoelectric performance of α-MgAgSb. Scientific Reports, 7 (1), 2572-1-2572-12.

Scopus Eid


  • 2-s2.0-85020047228

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=3615&context=aiimpapers

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/2570

Start Page


  • 2572-1

End Page


  • 2572-12

Volume


  • 7

Issue


  • 1

Place Of Publication


  • United Kingdom