相关论文: Prediction of Band Structure of $Bi_2Te_3$-related…

An efficient approach to improve the thermoelectric performance of materials is to converge their electronic bands, which is known as band engineering. In this regard, lots of effort have been made to further improve the thermoelectric…

The low energy band structure near the band gap determines the electrical performance of thermoelectric materials. Here, by using the hybrid-density functional theory (hybrid-DFT) calculations, we calculate the low energy band structure of…

We report the effect of co-doping of In and Ga at low concentrations on the structural, electronic, and thermoelectric properties of SnTe based compositions $Sn_{1.03-2x}In_{x}Ga_{x}Te$ (x = 0, 0.01, 0.02, 0.04) prepared by the solid-state…

Cu$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…

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…

Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…

On the basis of detailed ab initio studies the influence of strain on the anisotropy of the transport distribution of the thermoelectrics Bi$_2$Te$_3$ and Sb$_2$Te$_3$ was investigated. Both tellurides were studied in their own, as well as…

We show that by Ca-doping the Bi2Se3 topological insulator, the Fermi level can be fine tuned to fall inside the band gap and therefore suppress the bulk conductivity. Non-metallic Bi2Se3 crystals are obtained. On the other hand, the Bi2Se3…

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…

Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…

We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…

Bismuth selenide (Bi2Se3) is a good topological insulator (TI) with its surface band Dirac point inside the bulk bandgap. However, Bi2Se3 films grown by molecular beam epitaxy (MBE) often require tuning of Fermi level near the Dirac point…

We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…

We present a study of the thermodynamic and physical properties of Tl5Te3, BiTl9Te6 and SbTl9Te6 compounds by means of density functional theory based calculations. The optimized lattice constants of the compounds are in good agreement with…

We present a study of the electronic properties of Tl5Te3, BiTl9Te6 and SbTl9Te6 compounds by means of density functional theory based calculations. The optimized lattice constants of the compounds are in good agreement with the…

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…

A simple surface band structure and a large bulk band gap have allowed Bi2Se3 to become a reference material for the newly discovered three-dimensional topological insulators, which exhibit topologically-protected conducting surface states…

Magnetoelectric multiferroic composite of two types of multiferroic (Type I and II) consisting BiFeO3 and TbMnO3 is studied for enhanced magnetic and transport properties. A narrower band gap is estimated from the UV-visible absorption…

Shubnikov-de-Haas oscillations were studied under high magnetic field in Bi$_2$Se$_3$ nanostructures grown by Chemical Vapor Transport, for different bulk carrier densities ranging from $3\times10^{19}\text{cm}^{-3}$ to…

The surface band bending tunes considerably the surface band structures and transport properties in topological insulators. We present a direct measurement of the band bending on the Bi2Se3 by using the bulk sensitive angular-resolved hard…