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

Abstract

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.