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.

中文翻译：

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通过杂质感染的氢化双层硼氮烯的工程电子热导率：紧束缚理论

摘要 原始和氢化的 AA 堆叠双层 h-BN 具有独特的电学行为，在热电应用中引起了极大的兴趣。在本文中，我们旨在通过 n 型和 p 型稀释带电杂质来设计这些晶格的电子热导率 (ETC)。在 Kubo-Greenwood 方法中实施了紧束缚模型、格林函数方法和 T 矩阵近似来计算 ETC。我们发现，在没有杂质的情况下，氢化还原椅状 (rCL) 晶格显示出最高的 ETC，而与原始结构相比，桌状晶格导致 ETC 最低。虽然相同的 n 型杂质感染的原始晶格说明 ETC 在室温下减少了 17.55%，但 p 掺杂的杂质不影响 ETC。此外，当原始晶格和 rCL 晶格分别被不同的 n 型杂质感染时，我们获得了约 7.48% 和 16.5% 的 ETC 减少。我们的发现是高热电性能的重要标准。