相关论文: Ab initio study of bilateral doping within the MoS…

Application of a significantly large bias voltage to small Bi2Sr2CaCu2O8+x mesa structures leads to persistent doping of the mesas. Here we employ this effect for analysis of the doping dependence of the electronic spectra of Bi-2212 single…

We report a strategy to induce superconductivity in the BiS$_2$-based compound LaOBiS$_2$. Instead of substituting F for O, we increase the charge-carrier density (electron dope) via substitution of tetravalent Th$^{+4}$, Hf$^{+4}$,…

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped $\alpha$-MnO$_2$ using density-functional theory with extended Hubbard functionals. The onsite $U$ and intersite…

Lithium niobate (LiNbO$_3$, LN) plays an important role in holographic storage, and molybdenum doped LiNbO$_3$ (LN:Mo) is an excellent candidate for holographic data storage. In this paper, the basic features of Mo doped LiNbO$_3$, such as…

Transition metal dichalcogenides, a family of two-dimensional compounds, are of interest for a range of technological applications. MoS2, the most researched member of this family, is hexagonal, from which monolayers may be isolated. Under…

The last few decades has seen the rapid growth of interest in the bulk perovskite-type transition metal oxides SrVO$_3$ and SrTiO$_3$. The electronic configuration of these perovskites differs by one electron associated to the transition…

Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…

The percentage of substitutional doping of magnetic atoms (Mn) in group-IV-based dilute magnetic semiconductors (DMS) can be increased by co-doping with another conventional electronic dopant (e-dopant) [Zhu et al., Phys. Rev. Lett. 100,…

Transition metal dichalcogenides (TMDs) display a rich variety of instabilities such as spin and charge orders, Ising superconductivity and topological properties. Their physical properties can be controlled by doping in electric…

The recent observation of superconductivity in Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ has raised fundamental questions about the hierarchy of the underlying electronic structure. Calculations suggest that this system falls in the Mott-Hubbard regime,…

We demonstrate how weak hybridization can lead to apparent heavy doping of 2d materials even in case of physisorptive binding. Combining ab-intio calculations and a generic model we show that strong reshaping of Fermi surfaces and changes…

We explore the collective electronic excitations of bilayer molybdenum disulfide (MoS$_2$) using the density functional theory together with the random phase approximation. The many-body dielectric function and electron energy-loss spectra…

Structures for realizing hole-doped MgB$_2$ without appealing to chemical substitutions are proposed. These structures which consist of alternating MgB$_2$ and graphene layers have small excess energy compared to bulk graphite and MgB$_2$.…

Cross sectional scanning tunneling microscopy (XSTM) and density functional theory have been used to characterize the structure of GaSb digitally doped with Mn. The Mn dopants are found in both isolated substitutional form as well as in…

We demonstrate how hybridization between a two-dimensional material and its substrate can lead to an apparent heavy doping, using the example of monolayer TaS$_2$ grown on Au(111). Combining $\textit{ab-initio}$ calculations, scanning…

First principles FLMTO-GGA electronic structure calculations of the new medium-$T_C$ superconductor (MTSC) $MgB_2$ and related diborides indicate that superconductivity in these compounds is related to the the existence of $p_{x,y}$-band…

The differences in the behavior of Re (n-type) and Au (p-type) dopant atoms in single-layered MoS2 were investigated by in situ scanning transmission electron microscopy. Re atoms tend to occupy Mo sites, while Au atoms exist as adatoms and…

We perform hybrid-density functional calculations to investigate the charged defect formation energy of native point defects in $Mg_2 Si$, $Mg_2 Sn$, and their solid solutions. The band gap correction by hybrid-density functional is found…

Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…

Two-dimensional (2D) transition metal dichalcogenides (TMDs) such as molybdenum disulfide (MoS2) have been intensively investigated because of their exclusive physical properties for advanced electronics and optoelectronics. In the present…