Related papers: First-principles study of native point defects in …
Using first-principles method within the framework of the density functional theory, we study the influence of native point defect on the structural and electronic properties of Bi$_2$Se$_3$. Se vacancy in Bi$_2$Se$_3$ is a double donor,…
Combining high resolution scanning tunneling microscopy and first principle calculations, we identified the major native defects, in particular the Se vacancies and Se interstitial defects that are responsible for the bulk conduction and…
Bi$_2$Se$_3$ is a topological insulator and it is often doped with Te to compensate the $n$-type carriers due to Se vacancies. Different doping patterns of Te would influence the transport characteristics of the surface states. We study the…
Thermoelectric performance is of interest for numerous applications such as waste heat recovery and solid state energy conversion, and will be seen to be closely connected to topological insulator behavior. In this context we here report…
Gas molecule doping on the topological insulator Bi2 Se3 surface with existing Se vacancies is investigated using first-principles calculations. Consistent with experiments, NO2 and O2 are found to occupy the Se vacancy sites, remove…
We theoretically investigate the possibility of establishing ferromagnetism in the topological insulator Bi2Se3 via magnetic doping of 3d transition metal elements. The formation energies, charge states, band structures, and magnetic…
Doping Bi$_2$Se$_3$ by magnetic ions represents an interesting problem since it may break the time reversal symmetry needed to maintain the topological insulator character. Mn dopants in Bi$_2$Se$_3$ represent one of the most studied…
Magnetic interaction with the gapless surface states in topological insulator (TI) has been predicted to give rise to a few exotic quantum phenomena. However, the effective magnetic doping of TI is still challenging in experiment. Using…
Topological insulators possess a non-conductive bulk and present surface states, henceforth, they are electrically conductive along their boundaries. Bismuth selenide ($Bi_2Se_3$) is one of the most promising topological insulators.…
Topological insulators are materials with an insulating bulk interior while maintaining gapless boundary states against back scattering. Bi$_2$Se$_3$ is a prototypical topological insulator with a Dirac-cone surface state around $\Gamma$.…
Due to high density of native defects, the prototypical topological insulator (TI), Bi$_2$Se$_3$, is naturally n-type. Although Bi$_2$Se$_3$ can be converted into p-type by substituting 2+ ions for Bi, only light elements such as Ca have…
We present a first-principles study of the electronic, magnetic, and transport properties of the topological insulator Bi$_{2}$Te$_{3}$ doped with Mn atoms in substitutional (Mn$_{\rm Bi}$) and interstitial van der Waals gap positions…
Bi2Se3 is a prototypical topological insulator which has a small band gap (~0.3 eV) and topologically protected conducting surface states. This material exhibits quite strong thermoelectric effects. Here we show in a mechanically exfoliated…
A combined experimental and theoretical study of doping individual Fe atoms into Bi2Se3 is presented. It is shown through a scanning tunneling microscopy study that single Fe atoms initially located at hollow sites on top of the surface…
The Cu-doped topological insulator Bi$_2$Se$_3$ has recently been found to undergo a superconducting transition upon cooling, raising the possibilities that it is the first known "topological superconductor" or realizes a novel non-Abelian…
Topological insulators embody a new state of matter characterized entirely by the topological invariants of the bulk electronic structure rather than any form of spontaneously broken symmetry. Unlike the 2D quantum Hall or quantum…
Topological insulators (TIs) are materials with an insulating bulk characterized by a gapped band structure, along with gapless metallic surface states having a Dirac cone with a helical spin structure in momentum space. The helical…
Surface-states of topological insulators are assumed to be robust against non-magnetic defects in the crystal. However, recent theoretical models and experiments indicate that even non-magnetic defects can perturb these states. Our…
Non-invasive local probes are needed to characterize bulk defects in binary and ternary chalcogenides. These defects contribute to the non-ideal behavior of topological insulators. We have studied bulk electronic properties via $^{125}$Te…
Bi2Se3 is a topological insulator with metallic surface states residing in a large bulk bandgap. It is believed that Bi2Se3 gets additional n-type doping after exposure to atmosphere, thereby reducing the relative contribution of surface…