The transition energies and formation energies of N, C, F, Cl, and S as substitutional dopants in Ag3PO4 are studied using first-principles calculations based on the hybrid Hartree-Fock density functional, which correctly reproduces the band gap and thus provides the accurate defect states. Our results show that NO and CO act as deep acceptors, FO, ClO, and SP act as shallow donors. NO and CO h...

Rare-earth doped wurtzite-type aluminum nitride (w-AlN) has great potential for high-efficiency electroluminescent applications over a wide wavelength range. However, because of their large atomic size, it has been difficult to stably dope individual rare-earth atoms into the w-AlN host lattice. Here we use a reactive flux method under high pressure and high temperature to obtain cerium (Ce) do...

Nitrogen doping of graphene can be an efficient way of tuning its pristine electronic properties. Several techniques have been used to introduce nitrogen atoms on graphene layers. The main problem in most of them is the formation of a variety of C-N species that produce different electronic and structural changes on the 2D layer. Here we report on a method to obtain purely substitutional nitrog...

We examined the underlying mechanisms for thermal conductivity suppression in crystalline silicon by substitutional doping with different elements (X = boron, aluminum, phosphorus, and arsenic). In particular, the relative effects of doping-induced mass disorder, bond disorder, and lattice strain were assessed using nonequilibrium molecular dynamics simulations. Stillinger–Weber potential param...

Abstract Charge states and lattice sites of Fe ions in virgin Mn-doped Al x Ga 1− N samples were investigated using 57 emission Mössbauer spectroscopy following radioactive Mn + ion implantation at ISOLDE, CERN. In the undoped N, 2+ on Al/Ga associated with nitrogen vacancies 3+ substitutional are identified. With doping, contribution is considerably reduced replaced instead by a corresponding ...

At the nanoscale, even a single atom change in the structure can noticeably alter the properties, and therefore, the application space of materials. We examine this critical behavior of nanomaterials using fullerene as a model structure by a first-principles density functional theory method coupled with nonequilibriumGreen's function formalism. Two different configurations, namely, (i) endohedr...

Cu doping of ZnTe, which is an important semiconductor for various optoelectronic applications, has been successfully achieved previously by several techniques. However, besides its electrical transport characteristics, other physical and chemical properties of heavily Cu-doped ZnTe have not been reported. We found an interesting self-assembled formation of crystalline well-aligned Cu-Te nano-r...

Discovering better catalysts for water splitting is the holy grail of the renewable energy field. One of the most successful water oxidation catalysts is nickel oxyhydroxide (NiOOH), which is chemically active only as a result of doping with Fe. In order to shed light on how Fe improves efficiency, we perform Density Functional Theory +U (DFT+U) calculations of water oxidation reaction intermed...