相关论文: Metastable rocksalt ZnO is $p$-type dopable
The enthalpies of dissolution of metastable rock salt and thermodynamically stable wurtzite polymorphs of zinc oxide in aqueous H2SO4 have been measured in direct calorimetric experiments at 303 K and 0.1 MPa and the obtained results…
In materials science, it is often assumed that ground state crystal structures predicted by density functional theory are the easiest polymorphs to synthesize. Ternary nitride materials, with many possible metastable polymorphs, provide a…
A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…
Band gap engineering of oxide semiconductors through doping is critical for photocatalysis and optoelectronics, yet the combinatorial space of dopant elements, substitution sites, and co-doping combinations far exceeds typical density…
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…
Zn1-xRxO (R = Li, Mg, Cr, Mn, Fe and Cd) were obtained by using co-precipitation synthesis technique with constant weight percent of 3% from R ions. The phase composition, crystal structure, morphology, Density Functional Theory (DFT), and,…
The first principles calculations (GGA) have been applied to study the crystallographic defects in $\alpha$-PbO in order to understand an origin of $n$- and $p$-type conductivity in otherwise undoped $\alpha$-PbO. It was found that…
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…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
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…
Advanced microelectronics in the future may require semiconducting channel materials beyond silicon. Two-dimensional (2D) semiconductors, characterized by their atomically thin thickness, hold immense promise for high-performance electronic…
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…
Charge transport properties of thin films of sol--gel processed undoped and Al-doped zinc oxide nanoparticles with variable doping level between 0.8 at% and 10 at% were investigated. The X-ray diffraction studies revealed a decrease of the…
In the present work, we perform a systematic investigation on p-type codoping in (Ga,Mn)As. Through gradually increasing Zn doping concentration, the hole concentration increases, which should theoretically lead to an increase of the Curie…
In this paper, we have studied the effect of doping of ZnO and MgO nanoparticles (NPs) in 4-(trans-4-n-hexylcyclo-hexyl) isothiocyanatobenzoate. A thorough comparison of dielectric properties, optoelectronic properties, and calorimetric…
We have studied the pressure-induced structural transition of ZnO nanocrystals using constant pressure molecular dynamics simulations for finite system. We have observed the transition from the fourfold coordination wurtzite to the sixfold…
We report the magnetotransport properties of Bi_{2}Sr_{2-x}La_{x}Cu_{1-z}Zn_{z}O_{6+\delta} (Zn-doped BSLCO) single crystals with z of up to 2.2%. Besides the typical Zn-doping effects on the in-plane resistivity and the Hall angle, we…
With an indirect band gap in the visible and a direct band gap at a much higher energy, boron phosphide (BP) holds promise as an unconventional p-type transparent conductor. Previous experimental reports deal almost exclusively with…
We study the hydrogen effect on the electronic, magnetic and optical properties of Cu$_2$O in presence of different dopants (Na, Li and Ti). The electronic properties calculations show that hydrogen changes the conductivity of Cu$_2$O from…
The recent observation of ferroelectricity in the metastable phases of binary metal oxides, such as HfO2, ZrO2, Hf0.5Zr0.5O2, and Ga2O3, has garnered a lot of attention. These metastable ferroelectric phases are typically stabilized through…