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

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 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.

References in corpus (12)

• Quantum Spin Hall Insulator State in HgTe Quantum Wells
• Superconducting proximity effect and Majorana fermions at the surface of a topological insulator
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• Bulk Fermi surface coexistence with Dirac surface state in Bi${}_2$Se${}_3$: a comparison of photoemission and Shubnikov-de Haas measurements
• First Principles Studies on 3-Dimentional Strong Topological Insulators: Bi2Te3, Bi2Se3 and Sb2Te3
• Role of time reversal symmetry and tilting in circular photogalvanic responses
• Electronic structure and unconventional non-linear response in double Weyl semimetal SrSi${}_2$
• Electronic properties of Bi${}_2$Se${}_3$ dopped by $3d$ transition metal (Mn, Fe, Co, or Ni) ions
• Effect of chirality imbalance on Hall transport of PrRhC${}_2$
• Wavefunctions, electronic localization and bonding properties for correlated materials beyond the Kohn-Sham formalism
• Growth of Ultrathin Bi${}_2$Se${}_3$ Films by Molecular Beam Epitaxy
• Partial Charge Transfer and Absence of Induced Magnetization in EuS(111)/Bi${}_2$Se${}_3$ Heterostructures