B、N掺杂对α-石墨炔热电输运特性的影响

doi:10.11896/cldb.24050034

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Abstract As an emerging two-dimensional nanostructured material, graphyne has broad application prospects in the field of thermoelectricity. In order to further improve its thermoelectric properties, using first-principle calculation methods, this study thoroughly investigates the influence laws of the modulation methods of B and N doping on the thermoelectric transport properties of α-graphyne. The results reveal that after B and N doping, the thermal conductivity of α-graphyne further decreases, and the decrease continues with increasing temperature. Regarding its electrical transport properties, α-graphyne exhibits a transition from semiconducting to metallic and then back to semiconducting behavior with increasing doping concentration. At the optimal carrier concentration, the maximum power factor increases from 0.011 W/(m·K²) to 0.019 W/(m·K²), and the maximum thermoelectric figure of merit increases from 0.566 to 2.414, resulting in a significant improvement in thermoelectric conversion efficiency. These findings indicate that B and N doping can effectively regulate the thermoelectric transport properties of α-graphyne. The results of this study provide valuable theoretical reference for understanding and controlling the thermoelectric properties of graphyne and facilitate its practical application in the field of thermoelectricity.

Key words： graphyne doping first principles phonon thermal transport thermoelectric figure of merit modulation

Published: 25 May 2025 Online: 2025-05-13

CLC number:	TB34
	O469

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	Articles by authors
	JIANG Xuhao
	LIU Yuanchao
	LI Zhuan
	XU Yifan
	LI Zishuo
	LIU Xinhao

Cite this article:

JIANG Xuhao,LIU Yuanchao,LI Zhuan, et al. The Influence of B & N Doping on the Thermoelectric Transport Properties of α-Graphyne[J]. Materials Reports, 2025, 39(10): 24050034-7.

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https://www.mater-rep.com/EN/10.11896/cldb.24050034 OR https://www.mater-rep.com/EN/Y2025/V39/I10/24050034

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