Browsing by Subject "Conduction bands"

Now showing 1 - 5 of 5

Open Access
Anatase TiO2 nanowires functionalized by organic sensitizers for solar cells: a screened Coulomb hybrid density functional study
(American Institute of Physics Inc., 2015) Ünal, H.; Gunceler, D.; Gülseren, O.; Ellialtıoğlu, S.; Mete, E.
The adsorption of two different organic molecules cyanidin glucoside (C21O11H20) and TA-St-CA on anatase (101) and (001) nanowires has been investigated using the standard and the range separated hybrid density functional theory calculations. The electronic structures and optical spectra of resulting dye-nanowire combined systems show distinct features for these types of photochromophores. The lowest unoccupied molecular orbital of the natural dye cyanidin glucoside is located below the conduction band of the semiconductor while, in the case of TA-St-CA, it resonates with the states inside the conduction band. The wide-bandgap anatase nanowires can be functionalized for solar cells through electron-hole generation and subsequent charge injection by these dye sensitizers. The intermolecular charge transfer character of Donor-π-Acceptor type dye TA-St-CA is substantially modified by its adsorption on TiO2 surfaces. Cyanidin glucoside exhibits relatively stronger anchoring on the nanowires through its hydroxyl groups. The atomic structures of dye-nanowire systems re-optimized with the inclusion of nonlinear solvation effects showed that the binding strengths of both dyes remain moderate even in ionic solutions.
Open Access
Disorder-free localization around the conduction band edge of crossing and kinked silicon nanowires
(A I P Publishing LLC, 2015) Keleş, Ü.; Çakan, A.; Bulutay, C.
We explore ballistic regime quantum transport characteristics of oxide-embedded crossing and kinked silicon nanowires (NWs) within a large-scale empirical pseudopotential electronic structure framework, coupled to the Kubo-Greenwood transport analysis. A real-space wave function study is undertaken and the outcomes are interpreted together with the findings of ballistic transport calculations. This reveals that ballistic transport edge lies tens to hundreds of millielectron volts above the lowest unoccupied molecular orbital, with a substantial number of localized states appearing in between, as well as above the former. We show that these localized states are not due to the oxide interface, but rather core silicon-derived. They manifest the wave nature of electrons brought to foreground by the reflections originating from NW junctions and bends. Hence, we show that the crossings and kinks of even ultraclean Si NWs possess a conduction band tail without a recourse to atomistic disorder.
Open Access
Electrical conduction properties of Si δ-doped GaAs grown by MBE
(2009) Yildiz, A.; Lisesivdin, S.B.; Altuntas H.; Kasap, M.; Ozcelik, S.
The temperature dependent Hall effect and resistivity measurements of Si δ-doped GaAs are performed in a temperature range of 25-300 K. The temperature dependence of carrier concentration shows a characteristic minimum at about 200 K, which indicates a transition from the conduction band conduction to the impurity band conduction. The temperature dependence of the conductivity results are in agreement with terms due to conduction band conduction and localized state hopping conduction in the impurity band. It is found that the transport properties of Si δ-doped GaAs are mainly governed by the dislocation scattering mechanism at high temperatures. On the other hand, the conductivity follows the Mott variable range hopping conduction (VRH) at low temperatures in the studied structures. © 2009 Elsevier B.V. All rights reserved.
Open Access
Electron initiated impact ionization in AlGaN alloys
(Institute of Physics, 2002) Bulutay, C.
Detailed impact ionization (II) analysis of electrons is presented for AlGaN alloys as a vital resource for solar-blind avalanche photodiode and high power transistor applications. Necessary ingredients for the II characterization are supplied from a recent experiment on the GaN end, and a Keldysh analysis for the AlN end, of the alloy AlGaN. High-field electron dynamics are simulated using an ensemble Monte Carlo framework, accounting for all valleys in the lowest two conduction bands, obtained from accurate empirical pseudopotential band structure computations. The effect of alloy scattering on II is considered and observed to be significant. For any AlxGa1-xN alloy, the electron II coefficients are found to obey the form, A exp(-K/F), for the electric field, F.
Open Access
Theoretical investigation of excited states of oligothiophene anions
(2008) Alkan, F.; Salzner, U.
Electron-hole symmetry upon p- and n-doping of conducting organic polymers is rationalized with Hückel theory by the presence of symmetrically located intragap states. Since density functional theory (DFT) predicts very different geometries and energy level diagrams for conjugated π-systems than semiempirical methods, it is an interesting question whether DFT confirms the existence of electron-hole symmetry predicted at the Hückel level. To answer this question, geometries of oligothiophene anions with 5-19 rings were optimized and their UV/vis spectra were calculated with time-dependent DFT. Although DFT does not produce symmetrically placed sub-band energy levels, spectra of cations and anions are almost identical. The similarity in transition energies and oscillator strengths of anions and cations can be explained by the fact that the single sub-band energy level of cations lies above the valence band by the same amount of energy as the single sub-band level of anions lies below the conduction band. This and the resemblance of the energy level spacings in valence bands of cations to those in conduction bands of anions give rise to peaks with equal energies and oscillator strengths. © 2008 American Chemical Society.