单层硅烯和锗烯的热电输运特性研究

doi:10.11896/cldb.25030197

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Abstract A systematic investigation on thermoelectric properties of monolayer silicene and germanene was conducted through integrated density functional theory calculations and phonon Boltzmann transport analysis. Distinct thermal and electronic transport behaviors were revealed in these two-dimensional group-IV materials. Near-isotropic thermal transport characteristics were demonstrated in both systems, with lattice thermal conductivities along the X-direction calculated as 9.8 W/(m·K) for silicene and 2.1 W/(m·K) for germanene. In contrast, significant anisotropy was observed in electrical transport properties, with both systems identified as direct bandgap semiconductors exhibiting exceptionally narrow electronic bandgaps of 0.019 eV and 0.002 eV, respectively, accompanied by characteristic Dirac cone features. Maximum ZT values at room temperature were determined to be 0.58 (X-direction) and 0.67 (Y-direction) for silicene, while values of 0.41 (X-direction) and 0.67 (Y-direction) were obtained for germanene. The obtained results establish theoretical foundations and provide valuable references for thermoelectric device design utilizing silicene and germanene, while demonstrating the feasibility of further performance modulation through strain engineering approaches.

Key words： nanomaterial silicene germanene density functional theory first principles thermoelectric property

Published: 25 April 2026 Online: 2026-05-06

CLC number:	TB34
	O469

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	Articles by authors
	LI Duan
	LIU Yuanchao
	LIU Xinhao
	LI Zishuo
	CHANG Letao
	LI Bohan

Cite this article:

LI Duan,LIU Yuanchao,LIU Xinhao, et al. Study on Thermoelectric Transport Properties of Monolayer Silicene and Monolayer Germanene[J]. Materials Reports, 2026, 40(8): 25030197-7.

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https://www.mater-rep.com/EN/10.11896/cldb.25030197 OR https://www.mater-rep.com/EN/Y2026/V40/I8/25030197

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