AI 中文总结
该研究通过Materials Project高通量筛选，发现准一维材料的维度失配可解耦热与电荷输运，SbTeI在900 K附近最大zT约2.1，为热电器件材料提供了通用策略。
AI 中文摘要
热电器件中，热与电荷输运的解耦是核心挑战。本研究通过Materials Project数据库的高通量筛选，在准一维材料中识别出声子与载流子空间分离的路径。代表性材料Sn₂S₃和SbTeI具有强链内-弱链间的键合层级，该结构利于声子沿链传播，同时抑制横向晶格热输运；而横向价带态则提供有效的链间电子耦合，且空穴输运的有效质量较轻。晶格与电子输运维度间的这种失配产生了倒热-电各向异性。在筛选出的候选材料中，链间晶格热导率被显著抑制，而空穴输运仍呈弱各向异性，甚至倾向于沿链间方向。对于SbTeI，这种解耦效应使其在900 K附近的最大zT值约为2.1。这些结果确立了维度失配是热电器件材料中声子与载流子输运解耦的通用策略。
英文摘要
Decoupling heat and charge transport is a key challenge in thermoelectrics. Here, we identify a route to spatially separate phonon and carrier transport in quasi-one-dimensional materials through high-throughput screening of the Materials Project database. Representative Sn$_2$S$_3$ and SbTeI exhibit a strong-intrachain--weak-interchain bonding hierarchy that favors phonon propagation along the chains while suppressing transverse lattice heat transport. In contrast, transverse valence-band states provide effective interchain electronic coupling and relatively light hole transport. This mismatch between lattice and electronic transport dimensionalities produces an inverted thermal--electrical anisotropy. Across the screened candidates, interchain lattice thermal conductivity is strongly suppressed, whereas hole transport remains weakly anisotropic or even favors the interchain direction. For SbTeI, this decoupling yields a maximum $zT$ of approximately 2.1 near 900~K. These results establish dimensionality mismatch as a general strategy for decoupling phonon and carrier transport in thermoelectric materials.
