Engineering electronic thermal conductivity of hydrogenated bilayer boronitrene via impurity infection: Tight-binding theory

•The electronic thermal conductivity (ETC) of the dilute charged impurity-induced hydrogenated AA-stacked bilayer boronitrene is examined theoretically.•The same n-type impurity-infected pristine lattice illustrates a reduction of 17.55% for ETC at room temperature, and the p-doped impurity does not...

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Veröffentlicht in:Surface science 2020-10, Vol.700, p.121677, Article 121677
Hauptverfasser: Huong, Pham T., Thuy, Nguyen T. Le, Hieu, Nguyen N., Hoi, Bui D.
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Sprache:eng
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Zusammenfassung:•The electronic thermal conductivity (ETC) of the dilute charged impurity-induced hydrogenated AA-stacked bilayer boronitrene is examined theoretically.•The same n-type impurity-infected pristine lattice illustrates a reduction of 17.55% for ETC at room temperature, and the p-doped impurity does not affect the ETC.•A reduction in ETC around 7.48% and 16.5%, respectively, in the pristine and r-C-L lattice infected with different n-type impurities.•Reducing thermal conductivity using appropriate dilute charged n-type impurity paves the way for improving the future/current thermoelectric devices based on bilayer h-BN. [Display omitted] Featuring unique electrical behaviors, pristine and hydrogenated AA-stacked bilayer h-BN have attracted much interest in thermoelectric applications. In this paper, we aim at engineering the electronic thermal conductivity (ETC) of these lattices by both n- and p-type dilute charged impurities. A tight-binding model, the Green’s functions method and the T-matrix approximation are implemented within the Kubo-Greenwood approach to calculate ETC. We found that, in the absence of impurity, the hydrogenated reduced chair-like (r-C-L) lattice shows the highest ETC, while the table-like lattice leads to the lowest ETC compared to the pristine structure. While the same n-type impurity-infected pristine lattice illustrates a reduction of 17.55% for ETC at room temperature, the p-doped impurity does not affect the ETC. Furthermore, we obtain a reduction in ETC around 7.48% and 16.5% when the pristine and r-C-L lattice, respectively, are infected with different n-type impurities. Our findings are important criteria in high thermoelectric performance.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2020.121677