1. 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.
- Author
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Bahadursha, Naresh, Sadhukhan, Banasree, Nag, Tanay, Bhattacharya, Swastik, and Kanungo, Sayan
- Subjects
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BLOCH'S theorem , *FERMI surfaces , *STRAINS & stresses (Mechanics) , *SURFACE states , *DENSITY functional theory - Abstract
In this work, for the first time, a density functional theory (DFT) based comprehensive theoretical study is performed on the surface electronic properties of Bi 2 Se 3 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, Sb 2 Se 3 surface capped, and SbBiSe 3 surface capped Bi 2 Se 3 , 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 result demonstrates that the Sb 2 Se 3 and SbBiSe 3 surface capping layer delocalizes the surface Bloch states leading to inter-surface surface state hybridization through bulk and subsequent Dirac point annihilation with surface bandgap opening, and these effects is more prominent for Sb 2 Se 3 surface capping with a bandgap opening of ∼9 meV. The application of biaxial compressive strain (tensile stress) can further localizes the surface Bloch states and thereby mitigate the surface bandgap opening in surface capped Bi 2 Se 3. In contrast, the application of biaxial tensile strain (compressive stress) enhances the surface Bloch state delocalization leading to larger surface bandgap opening in surface capped Bi 2 Se 3 and even introduces surface bandgap in natural Bi 2 Se 3. The interplay of surface capping and strain also exhibits distinct influence on the spin-momentum locking, where the spin-chirality of the Fermi surface can be destroyed, restored, and even reversed through application of suitable biaxial strain in surface capped Bi 2 Se 3. In essence, this work presents an extensive theoretical and design-level insight into the surface capping and biaxial strain co-engineering in Bi 2 Se 3 , which can potentially facilitate different topological transport for modern optoelectronics, spintronics, valleytronics, bulk photovoltaics applications of engineered nanostructured topological materials in the future. [ABSTRACT FROM AUTHOR]
- Published
- 2025
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