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Janus STe2因打破面外镜像对称性而具有固有偶极矩, 并展现出优异的稳定性、光电及热学性质. 对其能带结构与各向异性电子热输运性能的有效调控, 是实现其在光电转换、自旋电子器件及信息存储领域应用的关键. 本文采用基于密度泛函理论的第一性原理方法, 在单层Janus STe2中构建了扶手椅形、锯齿形和皱纹形构型以引入应变梯度, 分析了其能带结构、电荷转移路径及电子热导率各向异性的多维度协同调控规律. 研究发现, 3种褶皱构型均能驱动Janus STe2的带隙随振幅增大而逐渐闭合, 最终实现从半导体到金属的相变, 其中皱纹形褶皱展现出最高的调控效率, 在褶皱振幅0.6 Å下即可触发相变, 这主要归因于应变梯度诱导的Te-5p轨道主导的电荷重分布以及S—Te键共价性的增强. 在热输运方面, 应变梯度使Janus STe2的电子热导率实现了约两个数量级的提升, 且输运性能演化高度依赖于重构的方向性: 扶手椅形构型展现出最为显著的输运各向异性, 成功构建了高效的定向散热通道, 而皱纹形构型则提供了高效的全向散热途径. 本研究不仅深入阐明了多维应变梯度下Janus STe2电子与热输运性能的协同演化规律, 揭示了从微观成键到宏观输运性能的一致性响应, 更为精准调控二维材料的能带结构与各向异性热输运提供了一种全新的理论路径, 为开发定向散热的柔性微纳电子器件以及设计面向下一代柔性电子、高效散热及多功能热电集成的微纳器件提供了关键理论依据.
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关键词:
- Janus STe2 /
- 应变梯度 /
- 能带重构 /
- 电子热导率
Janus monolayers have emerged as a pivotal platform for next-generation nanoelectronics due to their intrinsic broken mirror symmetry and strong sensitive response to external fields. In this work, we systematically investigate the strain-gradient-induced evolution of electronic structures and thermal transport properties in monolayer Janus STe2 using first-principles calculations. By constructing three distinct corrugated architectures—armchair ripple, zigzag ripple, and wrinkles—we introduce non-uniform strain fields to break the inherent lattice symmetry.Our findings reveal a universal semiconductor-to-metal transition (SMT) driven by the narrowing of the bandgap as the wrinkle amplitude increases. Notably, the Wrinkle configuration exhibits the highest modulation efficiency, triggering the SMT at a critical amplitude of 0.6 Å. Detailed analysis of the projected density of states (PDOS) and electronic localization function (ELF) elucidates that this transition is rooted in the orbital-selective response of Te-5p states. The strain gradient induces a significant redistribution of charge from compressed regions to tensile zones, enhancing the covalent character of S-Te bonds and establishing long-range delocalization pathways via reconstructed “S-Te-Te” coordination. Regarding thermal transport, the electronic thermal conductivity \kappa _e of J \kappa _e undergoes a dramatic leap of nearly two orders of magnitude under strain gradients, reaching values comparable to bulk copper (425.36 W·m–1·K–1). We demonstrate that the transport behavior is highly configuration-dependent: the armchair ripple creates a high-contrast directional heat channel with a significant \kappa _x / \kappa _y anisotropy ratio, while the zigzag ripple provides superior isotropic dissipation pathways in the high-deformation regime due to intensified interlayer orbital hybridization. These results not only clarify the microscopic bonding-to-transport consistency in Janus systems but also provide a robust theoretical framework for designing flexible, high-performance thermoelectric and heat-management devices based on strain-gradient engineering.-
Keywords:
- Janus STe2 /
- strain gradient /
- electronic structure modulation /
- electronic thermal conductivity








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