相关论文: Defect energetics and electronic structures of As-…

The significance of p-type transparent oxide semiconductors (TOS) in the semiconductor industry is paramount, driving advancements in optoelectronic technologies for transparent electronic devices with unique properties. The recent…

We present results of a density functional theory study of MnO in the wurtzite structure. Our motivation is provided by recent experiments reporting ferromagnetism in Mn-doped wurtzite structure ZnO. We find that wurtzite MnO a) is not…

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 have carried out optical-absorption and reflectance measurements at room temperature in single crystals of AWO4 tungstates (A = Ba, Ca, Cd, Cu, Pb, Sr, and Zn). From the experimental results their band-gap energy has been determined to…

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…

Nearly all ultrawide-bandgap oxides are affected by hole localization that limits $p$-type conductivity and thus potential applications for these materials. Highly localized holes, also known as hole polarons, trap in the vicinity of…

New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…

We investigate acceptor and donor states in GaN nanocrystals doped with a single substitutional impurity. Quantum dots (QD's) of zinc-blende structure and spherical shape are considered with the radius ranging from 4.5 to 67.7 A. The…

In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled…

Excitonic absorption, reflection and photoluminescence spectra of mixed Zn(P_{1-x}As_{x})_{2}crystals over the full range of x (0 < x < 1) and Zn_{1-x}Cd_{x}P_{2} crystals at 0 < x < 0.05 have been studied at low temperatures (1.8 K). The…

When the $d_{x^2-y^2}$-wave pairing is suppressed by Zn-doping in $YBa_2Cu_3O_{7-\delta}$ some of the Andreev reflection spectra were found to be similar to the s-wave spectra of conventional superconductors. The energy gap is rather…

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…

Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…

Zinc Phosphide ($Zn_3P_2$) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the…

Zinc sulfide (ZnS) based materials are widely used in many applications. Yet, due to a lack of detailed knowledge of defect energy levels, the electrical properties and luminescence mechanisms in the materials still give rise to debate.…

The effect of non-magnetic Zn impurity on superconductivity in electron-type pnictide superconductor LaFe$_{0.925-y}$Co$_{0.075}$Zn$_y$AsO is studied systematically. The optimally doped LaFe$_{0.925}$Co$_{0.075}$AsO without Zn impurity…

Different samples of Zn1-xMnxO series have been prepared by conventional solid state sintering method. It has been identified, up to what extent of doping enable us to synthesize single-phase polycrystalline Mn doped ZnO samples which is…

We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn1-xTMxO, the localized…

We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…

Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…