Search results for "doping"
showing 10 items of 801 documents
Electronic and optical properties of pristine, N- and S-doped water-covered TiO2 nanotube surfaces
2019
For rational design and improvement of electronic and optical properties of water-splitting photocatalysts, the ability to control the band edge positions relative to the water redox potentials and the photoresponse as a function of environmental conditions is essential. We combine ab initio molecular dynamics simulations with ab initio many-body theoretical calculations to predict the bandgap and band edge energies, as well as the absorption spectrum of pristine and N- and S-doped TiO2 nanotubes using the DFT+U and G0W0 approaches. Both levels of theory show similar trends, and N+S-codoping appears to be the optimal system for photocatalytic water splitting both in dry and humid conditions…
Support work function as a descriptor and predictor for the charge and morphology of deposited Au nanoparticles.
2020
We show, using density functional theory calculations, that the charge, magnetic moment, and morphology of deposited Au nanoclusters can be tuned widely by doping the oxide support with aliovalent cations and anions. As model systems, we have considered Aun (n = 1, 2, or 20) deposited on doped MgO and MgO/Mo supports. The supports have been substitutionally doped with varying concentrations θ of F, Al, N, Na, or Li. At θ = 2.78%, by varying the dopant species, we are able to tune the charge of the Au monomer between −0.84e and +0.21e, the Au dimer between −0.87e and −0.16e, and, most interestingly, Au20 between −3.97e and +0.49e. These ranges can be further extended by varying θ. These chan…
Co-doping with boron and nitrogen impurities in T-carbon
2020
Previously, Ren et al. [Chem. Phys. 518, 69–73, 2019] reported the failure of Boron-Nitrogen (B-N) co-doping as inter B-N bond in T-carbon. In present work, a B-N atom pair is introduced in T-carbon as p-n co-dopant to substitute two carbon atoms in the same carbon tetrahedron and form an intra B-N bond. The stability of this doping system is verified from energy, lattice dynamic, and thermodynamic aspects. According to our B3PW calculations, B-N impurities in this situation can reduce the band gap of T-carbon from 2.95 eV to 2.55 eV, making this material to be a promising photocatalyst. Through the study of its transport properties, we can also conclude that B-N co-doping cannot improve th…
Mg impurity in helium droplets.
2011
Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure 4He clusters, our results confirm those of M. Mella et al. [J. Chem. Phys. 123, 054328 (2005)] that the impurity experiences a transition from a surface to a bulk location as the number of helium atoms in the droplet increases. Contrarily, for pure 3He clusters Mg resides in the bulk of the droplet due to the smaller surface tension of this isotope. Results for mixed droplets are presented. We have also obtained the absorption spectrum of Mg around the 3s3p 1P_1 <-- 3s2 1S_0 transition.
Cladding-Pumped Erbium/Ytterbium Co-Doped Fiber Amplifier for C-Band Operation in Optical Networks
2021
Space-division multiplexing (SDM) attracts attention to cladding-pumped optical amplifiers, but they suffer from a low pump power conversion efficiency. To address this issue, ytterbium (Yb3+) and erbium (Er3+) co-doping is considered as an effective approach. However, it changes the gain profile of Er3+-doped fiber amplifiers and induces the gain difference between optical wavelengths in the C-band, significantly limiting the effective band of the dense wavelength-division multiplexed (DWDM) system. This paper is devoted to a detailed study of a cladding-pumped Er3+/Yb3+ co-doped fiber amplifier (EYDFA) through numerical simulations aiming to identify a configuration, before assembling a s…
Ambipolar Phosphine Derivatives to Attain True Blue OLEDs with 6.5% EQE
2016
A family of new branched phosphine derivatives {Ph2N-(C6H4)n-}3P → E (E = O 1-3, n = 1-3; E = S 4-6, n = 1-3; E = Se 7-9, n = 1-3; E = AuC6F5 4-6, n = 1-3), which are the donor-acceptor type molecules, exhibit efficient deep blue room temperature fluorescence (λem = 403-483 nm in CH2Cl2 solution, λem = 400-469 nm in the solid state). Fine tuning the emission characteristics can be achieved varying the length of aromatic oligophenylene bridge -(C6H4)n-. The pyramidal geometry of central R3P → E fragment on the one hand disrupts π-conjugation between the branches to preserve blue luminescence and high triplet energy, while on the other hand provides amorphous materials to prevent excimer form…
High resolution luminescence spectroscopy and thermoluminescence of different size LaPO4:Eu3+ nanoparticles
2018
T. G. acknowledges the ERDF PostDoc project No. 1.1.1.2/VIAA/1/16/215 (1.1.1.2/16/I/001). K. S. and K. L. acknowledge the Latvian National Research Program IMIS2. The authors from Vinča Institute of Nuclear Sciences acknowledge the financial support of the Ministry of Education, Science and Technological Development of the Republic of Serbia (Project No: 45020 and 172056 ).
Synthesis of yttrium aluminum garnet nanoparticles in confined environment III: Cerium doping effect
2018
Abstract Cerium yttrium aluminum garnet (Ce:YAG, CexY3-xAl5O12) nanoparticles doped with different cerium amount were obtained by calcining the precursors synthesized via co-precipitation in w/o microemulsion for 1 h at 900 °C. The structural and morphological properties were investigated by using X-ray Diffraction (XRD), Infrared Spectroscopy (IR) and Transmission Electron Microscopy (TEM) coupled with Energy Dispersive X-ray Spectroscopy (EDS) in order to investigate the effect of doping level on formation and microstructure of obtained nanoparticles. It was found that the composition of the final products strongly depends on the concentration of cerium. The formation of single YAG phase …
Growth of glass-embedded Cu nanoparticles: A low-frequency Raman scattering study
2012
International audience; Several populations of Cu spherical nanoparticles grown in a silicate glass at different temperatures with respect to the glass transition temperature were studied using high-resolution, low-frequency Raman scattering and optical absorption. The analysis of the spectra shows that the annealing of the doped glass at temperatures close to T-g leads to the formation of metallic copper nanoparticles with high crystallinity, whereas lower-temperature and higher-temperature annealings result in the formation of poorer nanoparticle assemblies in terms of size distribution and/or nanocrystallinity. It is also shown that in the case where the optical data do not unambiguously…
Luminescence of Er/Yb and Tm/Yb doped FAp nanoparticles and ceramics
2015
The nanoparticles of hydroxiapatite and fluorapatite doped with Er/Yb and Tm/Yb were synthesized and characterized by FTIR, XRD, SEM and TEM methods. The results of up-conversion luminescence studies were presented for the samples as prepared, annealed at 500°C and at 900-1000 °C. At annealing above 800°C the ceramic state was formed. It is shown that fluorapatite host is more appropriate than hydroxiapatite host for rare ions luminescence and up-conversion processes. The post preparing annealing of nanarticles significantly enhanced the luminescence intensity. The Tm/Yb doped fluorapatite shows intense up-conversion luminescence in 790-800 nm spectral region and is potentially useful for b…