| 引用本文格式: Song Cheng-Wei,Zhang Bei. Theoretical study on the thermoelectric conversion performance of AT dimer molecular junctions with different connection configurations. [J]. J. At. Mol. Phys., 2026, 43: 046001 (in Chinese) [宋成伟,张 蓓. AT二聚体分子结基于不同连接构型热电转换性能理论研究 [J]. 原子与分子物理学报, 2026, 43(4): 046001] |
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| AT二聚体分子结基于不同连接构型热电转换性能理论研究 |
| Theoretical study on the thermoelectric conversion performance of AT dimer molecular junctions with different connection configurations. |
| 摘要点击 544 全文点击 224 投稿时间：2025-01-10 修订日期：2025-01-28 |
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| DOI编号
10.19855/j.1000-0364.2026.046001 |
| 中文关键词
AT二聚体 分子构型 Fano共振 热电性能 |
| 英文关键词
AT dimer Molecular configuration Fano resonance Thermoelectric properties |
| 基金项目
国家自然科学基金 |
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| 中文摘要
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| 中心分子连接构型对分子结的热/电输运性质具有至关重要的影响. 采用密度泛函理论和非平衡格林函数方法研究了氮掺杂三角烯(Aza-Triangulene, AT)双分子结基于不同连接构型的热/电传输特性. 结果表明,由于背靠背连接的二聚体分子结(S2)中两个AT单体之间有更强耦合效应,较之头对头连接的分子结(S1)呈现出较好的电子输运能力. S1中两个AT单体之间的强界面散射,导致S1体系声子热导急剧降低. S1在1.31eV处的ZT值最大为0.08,而S2在1.35eV处的ZT值为0.88,大约是S1的10倍. 这一显著差异揭示了S2在热电转换效率上的优越性,表明其在热电材料应用中具有更大的潜力. |
| 英文摘要
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| The connection form of the central molecule has a crucial impact on the thermal/electrical transport properties of molecular junction. The thermal/electrical transport properties of two different connection configurations of nitrogen-doped triangulene (Aza-Triangulene, AT) double molecular junctions were studied using density functional theory and nonequilibrium Green"s function methods. The results indicate that, due to the stronger coupling effect between the two AT monomers in the back-to-back connected dimer molecular junction (S2), it exhibits better electronic transport capability compared to the head-to-head connected molecular junction (S1). The strong interfacial scattering between the two AT monomers in S1 leads to a sharp decrease in the phonon thermal conductivity of the S1 system. S1 has a maximum ZT value of 0.08 at 1.31eV, while S2 has a ZT value of 0.88 at 1.35eV, which is about 10 times that of S1. This significant difference reveals the superiority of S2 in thermoelectric conversion efficien |
