相关论文: Electronic and atomic structure of complex defects…

In transition metal doped ZnO, the energy position of dopant 3$d$ states relative to host conduction and valence bands is crucial in determining the possibilty of long range ferromagnetism. Density functional theory based estimates of the…

ZnO/GaN alloys exhibit exceptional photocatalyst applications owing to the flexibly tunable band gaps that cover a wide range of the solar spectrum, and thus have attracted extensive attentions over the past few years. In this study,…

The hole-doped NdNiO$_2$ layer deposited on the SrTiO$_{3}$ surface exhibits unconventional superconductivity. Here, we present a systematic study of the electronic and magnetic properties of the NdNiO$_2$ superconductor using the density…

Bulk and thin films ZnO and TiO2 samples were doped with Sn by pulsed ion implantation and studied by means of X-ray photoelectron core-level and valence band spectroscopy as well as density functional theory calculations for comprehensive…

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…

We provide a systematic study on the electronic structure of a series of Ta$_2$O$_5$ polymorphs using standard density functional theory (DFT) calculations as well as the more accurate many-body perturbation theory within the GW…

The sub-gap density of states of amorphous indium gallium zinc oxide ($a$-IGZO) is obtained using the ultrabroadband photoconduction (UBPC) response of thin-film transistors (TFTs). Density functional theory simulations classify the origin…

First principles calculations based on density functional theory (DFT) are performed to study the electronic properties of Mg acceptors in AlN at the presence of oxygen. It is found that Mg and O tend to form complexes like Mg-O, Mg$_2$-O,…

Defect engineering is promising to tailor the physical properties of two-dimensional (2D) semiconductors for function-oriented electronics and optoelectronics. Compared with the extensively studied 2D binary materials, the origin of defects…

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…

The electronic transport through Au-(Cu$_{2}$O)$_n$-Au junctions is investigated using first-principles calculations and the nonequilibrium Green's function method. The effect of varying the thickness (i.e., $n$) is studied as well as that…

Density functional theory applied to a simple ionic material, MgO, is used as a model system to clarify several aspects of electronic driven mechanism to compensate for the diverging electrostatic potential in the polar structures. We…

Molybdenum supported thin films of ScN, MgO and NaF with a Cu adatom have been studied in the framework of density functional theory. We have observed a charge transfer from the metal/film interface to the Cu atom and investigated its…

ZnO films have been grown on gold (111) by electrodeposition using two different OH- sources, nitrate and peroxide, in order to obtain a comparative study between these films. The morphology, structural and optical characterization of the…

We investigated the optical properties of epitaxial \textit{n}- and \textit{p}-type ZnO films grown on lattice-matched ScAlMgO$_4$ substrates. Chemical doping yielded a severe inhomogeneity in a statistical distribution of involved charged…

We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…

In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point…

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…

These brief comments on the article in Phys. Rev. B 93, 155116 (2016), address an inadvertent misrepresentation of the capabilities of density functional theory (DFT) and of its local density approximation (LDA) in describing electronic and…

We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91\%) in…