相关论文: Realizing Chemical Codoping in Oxide Semiconductor…
We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and…
Our predictions, based on density-functional calculations, reveal that surface doping of ZnO nanowires with Bi leads to a linear-in-$k$ splitting of the conduction-band states, through spin-orbit interaction, due to the lowering of the…
An atomistic insight into potential barrier formation and band bending at the interface between a metal and an n-type semiconductor is achieved by ab initio simulations and model analysis of a prototype Schottky diode, i.e., niobium doped…
Controlled modulation of electronic band structure in two-dimensional (2D) materials via doping is crucial for devices fabrication. For instance doped graphene has been envisaged for various applications like sensors, super-capacitors,…
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…
First-principles electronic band structure investigations of five compounds of the CaO-Al2O3 family, 3CaO.Al2O3, 12CaO.7Al2O3, CaO.Al2O3, CaO.2Al2O3 and CaO.6Al2O3, as well as CaO and alpha-, theta- and kappa-Al2O3 are performed. We find…
Gas molecule doping on the topological insulator Bi2 Se3 surface with existing Se vacancies is investigated using first-principles calculations. Consistent with experiments, NO2 and O2 are found to occupy the Se vacancy sites, remove…
Two-dimensional transition-metal dichalcogenides (TMDs) have attracted interest as post-Si channel candidates in transistor technology. However, despite their potential benefits, controllably doping TMDs has proven difficult. In this work,…
Electrically driven light sources are essential in a wide range of applications, from indication and display technologies to high-speed data communication and quantum information processing. Wide-bandgap semiconductors promise to advance…
The electronic properties of quasi-one-dimensional anatase TiO2 nanostructures, in the form of thin nanowires having (101) and (001) facets, have been systematically investigated using the standard, hybrid density functional and…
Despite significant potential as energy storage materials for electric vehicles due to their combination of high energy density per unit cost and reduced environmental and ethical concerns, Co-free lithium ion batteries based off layered Mn…
Doping of strongly layered ionic oxides is an established paradigm for creating novel electronic behavior. This is nowhere more apparent than in superconductivity, where doping gives rise to high temperature superconductivity in cuprates…
A systematic LSDA+U study of doping effects on the electronic and structural properties of single layer CoO2 is presented. Undoped CoO2 is a charge transfer insulator within LSDA+U and a metal with a high density of states (DOS) at the…
The optical conductivities of two one-dimensional narrow-gap semiconductors, anticrossing quantum Hall edge states and carbon nanotubes, are studied using bosonization method. A lowest order renormalization group analysis indicates that the…
Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the same time present high hole mobility and are highly…
The nitrogen substitution into the oxygen sites of several oxide materials leads to a reduction of the band gap to the visible light energy range, which makes these oxynitride semiconductors potential photocatalysts for efficient solar…
We report optical reflectivity study on Nd$_{2-x}$Ce$_x$CuO$_4$ over a broad doping range 0$\leq x\leq$0.20. The study reveals a systematic shift of chemical potential with doping. A pronounced peak structure specific to the electron-doped…
In the iron-based high-Tc bulk superconductors, Tc above 50K was only observed in the electron-doped 1111-type compounds. Here we revisit the electron-doped SmFeAsO polycrystals to make a further investigation for the highest T-c in these…
We measured the terahertz (THz) complex conductivity of Ca doped YBa_{2}Cu_{3}O_{7-\delta} thin films in the frequency range of 0.1 to 3 THz (3 to 100 cm^{-1}) and at a temperature range of 20 to 300 K. The films were measured using both…
A series of W, N codoped TiO2 nanotube arrays with different dopant contents were fabricated by anodizing in association with hydrothermal treatment. The samples were characterized by scanning electron microscopy, X-ray diffraction, X-ray…