标题： 通过闪锌矿AgXTe2（X=In，Ga）中的静压力双向优化热电性能 显示英文标题

标题： Bidirectional Optimization onto Thermoelectric Performance via Hydrostatic-Pressure in Chalcopyrite AgXTe2 (X=In, Ga)

摘要： 压力调制已成为一种强大的策略，通过诱导结构和电子变化来操控材料的热电性能。 在此，我们系统地研究了Ag基闪锌矿结构AgXTe2（X=In，Ga）中静水压力引起的晶格畸变的输运性质和热电性能。 研究结果表明，在晶格压缩下，AgXTe2中的晶格畸变表现出不同的行为，与常压下观察到的趋势不同。 重要的是，静水压力打破了热导率和晶格畸变之间异常的负相关关系。 压力诱导的低频声学声子软化拓宽了低能声子谱，增强了声学声子和光学声子之间的相互作用。 这种拓宽显著增加了可用的三声子散射通道数量，导致热导率明显降低。 同时，我们建立了价键结合与非简谐性的宏观联系，通过压力驱动的电荷转移提供了对晶格非简谐性的间接解释。 此外，尽管电输运参数存在强耦合，施加的压力仍实现了功率因数的显著净增加，这突显了在AgXTe2中双向优化输运性质的潜力。 因此，AgInTe2的最大ZT值几乎翻倍，证明了压力调制是增强热电性能的强大策略。 我们的工作不仅建立了闪锌矿结构AgXTe2中压力、晶格动力学和热电性能之间的联系，还启发了对传统热电材料压力相关优化策略的探索。 显示英文摘要

摘要： Pressure tuning has emerged as a powerful strategy for manipulating the thermoelectric properties of materials by inducing structural and electronic modifications. Herein, we systematically investigate the transport properties and thermoelectric performance concerning lattice distortions induced by hydrostatic pressure in Ag-based chalcopyrite AgXTe2 (X=In, Ga). The findings reveal that the lattice distortion in AgXTe2 exhibits distinct behaviors under lattice compression, diverging from trends observed at ambient pressure. Importantly, the hydrostatic pressure breaks the phenomenally negative correlation between thermal conductivity and lattice distortion. Pressure-induced softening of low-frequency acoustic phonons broadens the low-energy phonon spectrum, enhancing interactions between acoustic and optical phonons. Such broadening substantially increases the number of available three-phonon scattering channels, resulting in a marked reduction in thermal conductivity. Meanwhile, we establish a macroscopic connection between metavalent bonding and anharmonicity, providing an indirect explanation for lattice anharmonicity through pressure-driven transferred charge. Additionally, the applied pressure achieves a notable net increase in the power factor despite the strong coupling of electrical transport parameters, which underscores the potential for bidirectional optimization of transport properties in AgXTe2. As a result, the maximum ZT value of AgInTe2 is nearly doubled, demonstrating that pressure modulation is a powerful strategy for enhancing thermoelectric performance. Our work not only establishes the link between pressure, lattice dynamics, and thermoelectric properties within chalcopyrite AgXTe2, but also inspires the exploration of pressure-related optimization strategies for conventional thermoelectric materials.