相关论文: First-principles theory of field-effect doping in …

Doping via electrostatic gating is a powerful and widely used technique to tune the electron densities in layered materials. The microscopic details of how these setups affect the layered material are, however, subtle and call for careful…

Transition metal dichalcogenides offer unprecedented versatility to engineer 2D materials with tailored properties to explore novel structural and electronic phase transitions. In this work, we present the atomic-scale evolution of the…

In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…

The transition-metal dichalcogenides have attracted a lot of attention as a possible stepping-stone toward atomically thin and flexible field-effect transistors. One key parameter to describe the charge transport is the time between two…

Layered transition metal dichalcogenides MoTe$_2$ and WTe$_2$ share almost similar lattice constants as well as topological electronic properties except their structural phase transitions. While the former shows a first-order phase…

In search of an improved strategy to form low resistance contacts to MoS2 and related semiconducting transition metal dichalcogenides, we use ab initio density functional electronic structure calculations in order to determine the…

The band gap of two-dimensional (2D) semiconductors can be efficiently tuned by gate electric field, which is so called the Stark effect. We report that doping, which is essential in realistic devices, will substantially change the Stark…

We investigated the in-plane transport properties of the Fe-based superconductor Ba$_{1-x}$K$_{x}$Fe$_{2}$As$_{2}$ with a wide composition range $0 \leq x \leq 0.55$. We show that the doping dependence of the Hall coefficient is…

The strong electron-electron interaction in transition metal dichalcogenides (TMDs) gives rise to phenomena such as strong exciton and trion binding and excitonic condensation, as well as large negative exchange and correlation…

The transition metal dichalcogenide (TMD) $1T$-TaS$_{2}$ exhibits a rich set of charge density wave (CDW) orders. Recent investigations suggested that using light or electric field can manipulate the commensurate (C) CDW ground state. Such…

WTe$_2$ is a multifunctional quantum material exhibiting numerous emergent phases in which tuning of the carrier density plays an important role. Here we demonstrate two non-monotonic changes in the electronic structure of WTe$_2$ upon…

We present a study on the modification of the electronic structure and hole-doping effect for the layered dichalcogenide WSe_2 with a multi-valley band structure, where Ta is doped on the W site along with a partial substitution of Te for…

Structural degeneracies underpin the ferroic behavior of next-generation two-dimensional materials, and lead to peculiar two-dimensional structural transformations under external fields, charge doping and/or temperature. The most direct…

We discuss doping dependencies of the electronic structure and Fermi surface of the monolayer Tl$_{2-x}$Cu$_x$Ba$_2$CuO$_{6+\delta}$ (Tl2201). The TlO bands are found to be particularly sensitive to doping in that these bands rapidly move…

We present a comprehensive study of the electronic structures of 192 configurations of 39 stable, layered, transition-metal dichalcogenides using density-functional theory. We show detailed investigations of their monolayer, bilayer, and…

Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…

The influence of an external electric field on single-layer transition-metal dichalcogenides TX2 with T = Mo, W and X = S, Se (MoWSeS) have been investigated by means of density-functional theory within two-dimensional periodic boundary…

Using first principle calculations, we examine the sequence of phases in electron doped dichalcogenides, such as recently realized in field-gated MoS$_2$. Upon increasing the electron doping level, we observe a succession of semiconducting,…

The topological properties of a material's electronic structure are encoded in its Berry curvature, a quantity which is intimately related to the transverse electrical conductivity. In transition metal dichalcogenides with broken inversion…

The $ab$-plane resistivity and Hall effect are studied in Fe$_{1-y}$M$_y$Te$_{0.65}$Se$_{0.35}$ single crystals doped with two transition metal elements, M = Co or Ni, over a wide doping range, $0 \leq y \leq 0.2$. The superconducting…