层状堆叠对α-石墨炔热电输运特性的影响

doi:10.11896/cldb.24070118

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Abstract Based on first-principles methods, the effects of layer stacking on the thermal and electrical transport properties of α-structured graphyne were investigated. The results demonstrate that Ab stacking is the most stable stacking configuration for graphyne. Layer stacking at room temperature enhances the thermal conductivity of graphyne, increasing it from 5.87 W/(m·K) to 17.43 W/(m·K), thereby significantly improving its thermal transport performance. In terms of electrical properties, layer stacking opens the Dirac cone of α-graphyne, creating a small band gap and substantially enhancing its electrical transport capacity. The power factor increases from 0.011 W/(m·K²) to 0.165 W/(m·K²). The enhancement in electrical properties completely offsets the negative impact brought by the increased thermal conductivity. At this point, the maximum thermoelectric figure of merit (ZT_max) reaches 2.834, resulting in a significant enhancement of the thermoelectric conversion efficiency. These findings indicate that modulating the thermal and electrical transport properties of graphyne through layer stacking can be an effective approach.

Key words： graphyne layer stacking conductivity thermoelectric figure of merit first-principle

Published: 25 June 2025 Online: 2025-06-19

CLC number:	TB34
	O469

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

Cite this article:

JIANG Xuhao,LIU Yuanchao,LI Zhuan, et al. Effect of Layer Stacking on the Thermoelectric Transport Properties of α-Graphyne[J]. Materials Reports, 2025, 39(12): 24070118-6.

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https://www.mater-rep.com/EN/10.11896/cldb.24070118 OR https://www.mater-rep.com/EN/Y2025/V39/I12/24070118

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