相关论文: Comprehensive ab initio study of doping in bulk Zn…

We present a comprehensive study on the structure and optical properties of Mn-and Co-doped ZnO samples prepared via solid-state reaction method with different dopant concentrations and atmospheres. The samples were structural and…

We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and MoS$_2$ to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent…

The controlled modification of the electronic properties of ZnO nanorods via transition metal doping is reported. A series of ZnO nanorods were synthesized by chemical bath growth with varying Co content from 0 to 20 atomic % in the growth…

Based on our recent holon-pair boson theory of the t-J Hamiltonian (Phys. Rev. B 64, 052501 (2001)) we report the doping dependence of the bose condensation energy, superfluid weight and spectral peak intensity. We find a universality of…

Over the last few years, group IV hexagonal-diamond type crystals have acquired great attention in semiconductor physics thanks to the appearance of novel and very effective growth methods. However, many questions remain unaddressed on…

We study the effect of doping away from half-filling in weakly (but finitely) interacting N-leg Hubbard ladders using renormalization group and bosonization techniques. For a small on-site repulsion U, the N-leg Hubbard ladders are…

II-oxide and III-nitride semiconductors doped by nonmagnetic 2p light elements are investigated as potential dilute magnetic semiconductors (DMS). Based on our first-principle calculations, nitrogen doped ZnO, carbon doped ZnO, and carbon…

Zincblende copper iodide has been attracting growing interest as p-type semiconductor for applications in transparent electronics and transparent thermoelectrics. A key step towards technological applications is the possibility to enhance…

We present a computational study of PbCoO$_3$ at ambient and elevated pressure. We employ the static and dynamic treatment of local correlation in form of density functional theory + $U$ (DFT+$U$) and + dynamical mean-field theory…

We present first-principles calculations of quantum transport in chemically doped graphene nanoribbons with a width of up to 4 nm. The presence of boron and nitrogen impurities is shown to yield resonant backscattering, whose features are…

This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…

Hybrid field effect transistors based on the organic polymer poly(3-hexylthiophene) (P3HT) and inorganic zinc oxide were investigated. In this report we present one of the first studies on hybrid transistors employing one polymeric…

Doping properties of Bi, Cr and Ag dopants in thermoelectric and topological materials PbTe and SnTe are analyzed based on density functional theory calculations in the local density approximations and the large supercell method. In…

We use hybrid density functional calculations to assess n-type doping in monoclinic (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloys. We focus on Si, the most promising donor dopant, and study the structural properties, formation energies and…

The structural, electronic, and optical properties of metal (Si, Ge, Sn, and Pb) mono- and co-doped anatase TiO$_{2}$ nanotubes are investigated, in order to elucidate their potential for photocatalytic applications. It is found that Si…

First principle modeling of nitrogen- and boron-doped phosphorene demonstrates the tendency toward formation of highly ordered structures. Nitrogen doping leads to the formation of -N-P-P-P-N- lines. Further transformation to -P-N-P-N-…

Based on density functional theory calculations, we systematically investigate the behaviors of a H atom in Ag-doped ZnO, involving the preference sites, diffusion behaviors, the electronic structures and vibrational properties. We find…

Cobalt and silver co-doping has been undertaken in ZnO thin films grown by pulsed laser deposition in order to investigate the ferromagnetic properties in ZnO-based diluted magnetic materials and to understand the eventual relation between…

Recent experiments on Zn-doped 122-type iron pnictides, Ba(Fe$_{1-x-y}$Co$_y$Zn$_x$)$_2$As$_2$, are challenging our understanding of electron doping the 122s and the interplay between doping and impurity scattering. To resolve this enigma,…

We investigate the properties of PbTe doped with a small concentration $x$ of Tl impurities acting as acceptors and described by Anderson impurities with negative onsite correlation energy. We use the numerical renormalization group method…