Sb2Se3与SbBiSe3表面覆盖及双轴应变协同工程调控Bi2Se3纳米片表面电子性质——一项基于密度泛函理论的研究
Sb2Se3 and SbBiSe3 Surface Capping and Biaxial Strain Co-Engineering for Tuning the Surface Electronic Properties of Bi2Se3 Nanosheet- A Density Functional Theory based Investigation
AI总结：
本文采用DFT研究Sb2Se3或SbBiSe3覆盖与最高5%双轴应变对Bi2Se3纳米片表面电子结构及自旋输运性质的协同调控。
摘要：
在本工作中，首次基于密度泛函理论（DFT），对存在表面覆盖层及机械应变时Bi2Se3纳米片的表面电子性质进行了全面的理论研究。该研究系统地在天然Bi2Se3、Sb2Se3表面覆盖的Bi2Se3以及SbBiSe3表面覆盖的Bi2Se3中引入最高达5%的双轴压缩与拉伸应变，并从表面能带（E-k）结构、态密度（DOS）、带边能量与带隙变化、表面导电态局域化以及费米面自旋织构等方面评估其对电子性质的后续影响。通过在存在表面覆盖层和施加双轴应变条件下导电表面态经体相发生的杂化，系统分析了本工作的关键发现。结果表明，表面覆盖与应变的相互作用可同时调控表面电子结构，自旋-动量锁定源于电子局域化和相互作用的改变。本质上，本工作为Bi2Se3中的表面覆盖与双轴应变协同工程提供了广泛的理论和设计层面洞见，未来可能促进工程化纳米结构拓扑材料在现代光电子学、自旋电子学、能谷电子学和体光伏应用中的不同拓扑输运。
英文摘要：
In this work, for the first time, a density functional theory (DFT) based comprehensive theoretical study is performed on the surface electronic properties of Bi2Se3 nanosheet in the presence of a surface capping layer as well as mechanical strain. The study systematically introduces a biaxial compressive and tensile strain up to 5% in natural, Sb2Se3 surface capped, and SbBiSe3 surface capped Bi2Se3, and the subsequent effects on the electronic properties are assessed from the surface energy band (E-k) structure, the density of states (DOS), band edge energy and bandgap variations, surface conducting state localization, and Fermi surface spin-textures. The key findings of this work are systematically analyzed from conducting surface state hybridization through bulk in the presence of surface capping layers and applied biaxial strain. The result demonstrates that the interplay of surface capping and strain can simultaneously tune the surface electronic structure, spin-momentum locking results from change in electronic localization and interactions. In essence, this work presents an extensive theoretical and design-level insight into the surface capping and biaxial strain co-engineering in Bi2Se3, which can potentially facilitate different topological transport for modern optoelectronics, spintronics, valleytronics, bulk photovoltaics applications of engineered nanostructured topological materials in the future.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
