Enhanced thermoelectric properties in two-dimensional monolayer Si2BN by adsorbing halogen atoms

doi:10.1088/1674-1056/abd163

Abstract Using the first principles calculation and Boltzmann transport theory, we study the thermoelectric properties of Si₂BN adsorbing halogen atoms (Si₂BN-4X, $X=\textF$, Cl, Br, and I). The results show that the adsorption of halogen atoms can significantly regulate the energy band structure and lattice thermal conductivity of Si₂BN. Among them, Si₂BN-4I has the best thermoelectric performance, the figure of merit can reach 0.50 K at 300 K, which is about 16 times greater than that of Si₂BN. This is because the adsorption of iodine atoms not only significantly increases the Seebeck coefficient due to band degeneracy, but also rapidly reduces the phonon thermal conductivity by enhancing phonon scattering. Our work proves the application potential of Si₂BN-based crystals in the field of thermoelectricity and the effective method for metal crystals to open bandgaps by adsorbing halogens.

Keywords: density functional theory thermoelectric effects transport properties electronic structure

Received: 30 September 2020
Revised: 04 December 2020
Accepted manuscript online: 08 December 2020

PACS:	71.15.-m	(Methods of electronic structure calculations)
	73.50.Lw	(Thermoelectric effects)
	74.25.F-	(Transport properties)
	74.25.Jb	(Electronic structure (photoemission, etc.))

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12074115, 11874145, and 51775183) and the Hunan Provincial Natural Science Fund of China (Grant No. 2018JJ2125).

Corresponding Authors: ^†Corresponding author. E-mail: wuxingzhou@hnu.edu.cn ^‡Corresponding author. E-mail: danwu@csust.edu.cn

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Cheng-Wei Wu(吴成伟), Changqing Xiang(向长青), Hengyu Yang(杨恒玉), Wu-Xing Zhou(周五星), Guofeng Xie(谢国锋), Baoli Ou(欧宝立), and Dan Wu(伍丹) Enhanced thermoelectric properties in two-dimensional monolayer Si₂BN by adsorbing halogen atoms 2021 Chin. Phys. B 30 037304

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Enhanced thermoelectric properties in two-dimensional monolayer Si2BN by adsorbing halogen atoms

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Enhanced thermoelectric properties in two-dimensional monolayer Si₂BN by adsorbing halogen atoms