相关论文: Highly Tunable Band Inversion in AB2X4 (A=Ge, Sn, …

Interfaces between exfoliated topological insulator Bi2Se3 and several transition metals deposited by sputtering were studied by XPS, SIMS, UPS and contact I-V measurements. Chemically clean interfaces can be achieved when coating Bi2Se3…

We calculate the electronic structure of the narrow gap semiconductors PbTe, SnTe and GeTe in the cubic phase using density functional theory (DFT) and the $G_0W_0$ method. Within DFT, we show that the band ordering obtained with a…

Candidates for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were searched by the high-throughput first-principles calculation from an inorganic materials database. The…

We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were…

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…

Based on the first-principles calculations and theoretical analysis, we investigate the electronic structures, topological phase transition (TPT) and topological properties of layered magnetic compound MnSb2Te4. It has the similar crystal…

We report various phase transitions in half-Heusler TbPtBi compound using Density Functional Theory (DFT). Specifically, inclusion of spin-orbit coupling (SOC) leads to band inversion resulting in transition from the metallic to the…

The recent discovery of a topological phase transition in IV-VI narrow-gap semiconductors has revitalized the decades-old interest in the bulk band inversion occurring in these materials. Here we systematically study the (001) surface…

The cubic $Ia\bar{3}$ (BC8) and tetragonal $P4_32_12$ (ST12) high pressure modifications of Si and Ge are attractive candidates for applications in optoelectronic, thermoelectric or plasmonic devices. Si$_x$Ge$_{1-x}$ alloys in BC8/ST12…

The search for large band gap systems with dissipationless edge states is essential to developing materials that function under a wide range of temperatures. Two-dimensional (2D) topological insulators (TIs) have recently attracted…

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…

Candidates compounds for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were exhaustively searched by the high-throughput first-principles calculation from an inorganic materials…

Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…

A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…

Infrared transparent conductors have long been sought due to their broad optoelectronic applications in the infrared wavelength range. However, the search for ideal materials has been limited by the inherent trade-off between electrical…

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…

The electronic band gap in conventional semiconductor materials, such as silicon, is fixed by the material's crystal structure and chemical composition. The gap defines the material's transport and optical properties and is of great…

Topological insulators are a class of band insulators with non-trivial topology, a result of band inversion due to the strong spin-orbit coupling. The transition between topological and normal insulator can be realized by tuning the…

Due to the strong quantum confinement effect, few-layer {\gamma}-InSe exhibits a layer-dependent bandgap, spanning the visible and near infrared regions, and thus recently draws tremendous attention. As a two-dimensional material, the…

Using angle-resolved photoemission spectroscopy, we report electronic structure for representative members of ternary topological insulators. We show that several members of this family, such as Bi2Se2Te, Bi2Te2Se, and GeBi2Te4, exhibit a…