相关论文: Realizing Chemical Codoping in Oxide Semiconductor…
Using a combination of {\it ab initio} bandstructure methods and dynamical mean-field theory we study the single-particle spectrum of the prototypical charge-transfer insulator NiO. Good agreement with photoemission and…
We synthesized crystalline films of neodymium nickel oxide (NdNiO3), a perovskite quantum material, switched the films from a metal phase (intrinsic) into an insulator phase (electron-doped) by field-driven lithium-ion intercalation, and…
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…
Tuning the valence state and electronic structure of catalytically active sites is crucial for improving Fenton and Fenton-like reactions, which rely on the efficient activation of the H2O2 molecule. Pure TiO2, however, has inadequate…
Narrow bandgap and its tuning are important aspects of materials for their technological applications. In this context group IV VI semiconductors are one of the interesting candidates. In this paper, we explore the possibility of bandgap…
In-situ Raman experiments together with transport measurements have been carried out on carbon nanotubes as a function of gate voltage. In metallic tubes, a large increase in the Raman frequency of the $G^-$ band, accompanied by a…
The incorporation of impurities during the chemical synthesis of nanomaterials is usually uncontrolled and rarely reported because of the formidable challenge that constitutes measuring trace amounts of often light elements with sub…
Diamond is an outstanding semiconductor for extreme electronics, yet reproducible n-type doping remains a long-standing challenge. Here we demonstrate stable n-type single-crystal diamond grown in a single step by a precisely controlled…
Possibilities of turning intrinsically n-type oxide semiconductors like ZnO and Zn$_{1-x}$Mg$_x$O into p-type materials are investigated. Motivated by recent experiments on Zn$_{1-x}$Mg$_x$O doped with nitrogen we analyze the electronic…
The structural, elastic, electronic and optical (x = 0) properties of doped Sn1-xBixO2 and Sn1-xTaxO2 (0 \leq x \leq 0.75) are studied by using the first-principles pseudopotential plane-wave method within the local density approximation.…
In this work the effect of Carbon and Aluminium doping on the multiband MgB2 superconductor is analyzed. Using the rigid band and virtual crystal approximations (RBA and VCA), it was found that the main effect of doping on the band…
Discovery of superconductivity in the impurity band formed by heavy doping of boron into diamond (C:B) as well as doping of boron into silicon (Si:B) has provided a rout for the possibility of new families of superconducting materials.…
We investigate the electronic band structure of modulation-doped GaAs/AlGaAs core-shell nanowires for both n- and p-doping. We developed an 8-band Burt-Foreman k.p Hamiltonian approach to describe coupled conduction and valence bands in…
We propose that the machinability of hard ceramics can be improved by reversible electrochemical doping. On the example of TiO2, we show in a combined density functional theory-molecular dynamics computational study that a small amount of…
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…
By paying special attention to the fact that the doped holes induce deformation of CuO6 octahedrons (or CuO5 pyramids) in cuprate superconductors, we develop a non-rigid band theory treating doping-induced alterations of energy-band…
In doped SrTiO$_{3}$ superconductivity persists down to an exceptionally low concentration of mobile electrons. This restricts the relevant energy window and possible pairing scenarios. We present a study of quantum oscillations and…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
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…
The chemical bonding in the carbide core and the surface chemistry in a new group of transition-metal carbides Tin+1Cn-Tx (n=1,2) called MXenes have been investigated by surface-sensitive valence band X-ray photoelectron spectroscopy.…