May 10, 2009 · Our calculations predict that Sb 2 Te 3, Bi 2 Te 3 and Bi 2 Se 3 are topological insulators, whereas Sb 2 Se 3 is not. These topological insulators have robust and simple surface states...

Oct 30, 2020 · In this paper we analyse the modifications of surface electronic states resulting from the BiSe substitution in the fifth atomic layer (Bi Se#5), one of the most frequently experimentally observed structural perturbation.

Apr 26, 2018 · Bi2Se3, known as a topological insulator, has attracted much attention recently. In this material, due to the strong spin-orbit coupling (SOC), the conduction band and the valence band of Bi2Se3 are inverted in momentum space, which shows a Dirac-corn like surface state.

Mar 8, 2017 · It is found that the competition between charge transfer and spin-orbit coupling (SOC) will lead to an electrically tunable band gap in Bi2Se3 film under external electric field.

Apr 21, 2023 · When a V Se is introduced on the Bi 2 Se 3, an electronic defect state appears below the Fermi level and can be split by SOC (Figures S12 E and S12F). This results in n-type doping and contributes to the electrical conductivity as observed in the experiments.

Sep 17, 2020 · The usual strategy to get a topological insulator, and already used by Kane and Mele, 16 is to induce the wave function twist using spin–orbit coupling (SOC). This is known for Bi 2 Se 3 but may be present in other materials.

In this tutorial you will learn how to use ATK-DFT to study the Bi 2 Se 3 compound, which is a 3D strong topological insulator. Nonequilibrium Green’s function DFT calculations were recently reported for a Bi 2 Se 3 thin film connected to leads in a two-terminal device setup [3].

The SOC has increased the change rate of thermopower, electrical conductivity and thermal conductivity over temperature. However, SOC has decreased thermopower and overall performance of Bi2Te3.

Oct 1, 2020 · In the present paper, we report a new Bi 2 Se 3 monolayer based on the first-principles calculation. The geometrical configuration is optimized and the stabilities are affirmed by the phonon dispersion and the ab initio molecular dynamics simulation, respectively.

Investigate the bulk Bi 2 Se 3 band structure with and without the SOC. Construct a Bi 2 Se 3 slab configuration and compute the SOC band structure, which exhibits the surface states mentioned above. Compute the density of states (DOS) around the Fermi energy, which nicely illustrates the Dirac cone inside the bulk band gap.