This article reviews the charge transport and photogeneration in bulk-heterojunction solar cells made from blend films of regioregular poly(3-hexylthiophene) (RR-P3HT) and methano­fullerene (PCBM). The charge transport, specifically the hole mobility in the RR-P3HT phase of the polymer:fullerene photovoltaic blend, is dramatically affected by thermal annealing. The hole mobility increases more than three orders of magnitude and reaches a value of up to 2 × 10−4 cm2 V−1 s−1 after the thermal annealing process as a result of an improved semi-crystallinity of the film. This significant increase of the hole mobility balances the electron and hole mobilities in a photovoltaic blend in turn reducing space-charge formation, and this is the most important factor for the strong enhancement of the photovoltaic efficiency compared to an as cast, that is, non-annealed device. In fact, the balanced charge carrier mobility in RR-P3HT:PCBM blends in combination with a field- and temperature-independent charge carrier generation and greatly reduced non-geminate recombination explains the large quantum efficiencies mea­sured in P3HT:PCBM photovoltaic devices.

The atomic and electronic structures of Cl-intercalated epitaxial graphene on SiC are studied by first-principles calculations. By increasing the Cl concentration, doping levels from n-type to slightly p-type are achieved on the SiC(0001) surface, while a wider range of doping levels is possible on the SiC(0001̄) surface. We find that the Cl atoms prefer bonding to the substrate rather than to the graphene. By varying the Cl concentration the doping level can be tailored. Consideration of van der Waals forces improves the distance between the graphene and the substrate as well as the binding energy, but it is not essential for the formation energy. For understanding the doping mechanism the introduction of non-local van der Waals contributions to the exchange correlation functional is shown to be essential. Copyright © EPLA, 2013.

We make use of ab initio calculations within density functional theory to investigate the influence of buckling on the electronic structure of single layer graphene. Our systematic study addresses a wide range of bond length and bond angle variations in order to obtain insights into the energy scale associated with the formation of ripples in a graphene sheet. © 2010 Elsevier B.V. All rights reserved.

Metasurfaces are new, promising ultrathin materials that can enable many novel optical devices due to their ability to act as a discontinuity interface that introduces an abrupt change in amplitude, phase, and sometimes the polarization of the incident light at the wavelength scale. Therefore they can function as flat optical elements. Here, we investigate the anomalous reflection of light for transverse-magnetic (TM) polarization for normal and oblique incidence in the visible regime. We propose gradient phase gap-surface plasmon metasurfaces that exhibit high conversion efficiency (up to ∼97% of total reflected light) to the anomalous reflection angle for blue, green, and red wavelengths at normal and oblique incidence, and where light polarization is unchanged after the reflection.

In this paper we study the problem of content-based image retrieval. In this problem, the most popular performance measure is the top precision measure, and the most important component of a retrieval system is the similarity function used to compare a query image against a database image. However, up to now, there is no existing similarity learning method proposed to optimize the top precision measure. To fill this gap, in this paper, we propose a novel similarity learning method to maximize the top precision measure. We model this problem as a minimization problem with an objective function as the combination of the losses of the relevant images ranked behind the top-ranked irrelevant image, and the squared Frobenius norm of the similarity function parameter. This minimization problem is solved as a quadratic programming problem. The experiments over two benchmark data sets show the advantages of the proposed method over other similarity learning methods when the top precision is used as the performance measure.

The contact resistance of field effect transistors based on pentacene and parylene has been investigated by experimental and numerical analysis. The device simulation was performed using finite element two-dimensional drift-diffusion simulation taking into account field-dependent mobility, interface/bulk trap states and fixed charge density at the organic/insulator interface. The width-normalized contact resistance extracted from simulation which included an interface dipole layer between the gold source/drain electrodes and pentacene was 91 kΩcm. However, contact resistance extracted from the simulation, without consideration of interface dipole was 52.4 kΩcm, which is about half of the experimentally extracted 108 kΩcm. This indicates that interface dipoles are critical effects which degrade performances of organic field effect transistors by increasing the contact resistance. Using numerical calculations and circuit simulations, we have predicted a 1 MHz switching frequency for a 1 μm channel length transistor without dipole interface between gold and pentacene. The transistor with dipole interface is predicted, via the same methods, to exhibit an operating frequency of less than 0.5 MHz. © 2010 Springer Science+Business Media LLC.

Recently huge interest has been focussed on Ge-intercalated graphene. In order to address the effect of Ge on the electronic structure, we study Ge-intercalated free-standing C 6 and C 8 bilayer graphene, bulk C 6Ge and C 8Ge, as well as Ge-intercalated graphene on a SiC(0001) substrate, by density functional theory. In the presence of SiC(0001), there are three ways to obtain n-type graphene: i) intercalation between C layers; ii) intercalation at the interface to the substrate in combination with Ge deposition on the surface; and iii) cluster intercalation. All other configurations under study result in p-type states irrespective of the Ge coverage. We explain the origin of the different doping states and establish the conditions under which a transition occurs. © Copyright EPLA, 2012.

Perovskite-type SrTiO3-δ ceramics are multifunctional materials with significant potential as n-type thermoelectric (TE) materials. The electronic and thermal transport properties of spark plasma sintered polycrystalline Sr1-xYxTiO3-δ (x=0.05, 0.075, 0.1) ceramics are systematically investigated from (15-800) K. The Sr0.9Y0.1TiO3-δ simultaneously exhibits a large Seebeck coefficient, α>-80μV/K and moderately high electrical resistivity, ρ∼0.8mΩ-cm at a carrier concentration of ∼1021cm-3 at 300K resulting in a high TE power factor defined herein as (α2σT)∼0.84W/m-K at 760K. Despite the similar atomic masses of Sr (87.6g/mol) and Y (88.9g/mol), the lattice thermal conductivity (κL) of Sr1-xY xTiO3-δ is significantly reduced with increased Y-doping, owing to the smaller ionic radii of Y3+ (∼1.23Å, coordination number 12) compared to Sr2+ (∼1.44Å, coordination number 12) ions. In order to understand the thermal conductivity reduction mechanism, the κL in the Sr1-xY xTiO3-δ series are phenomenologically modeled with a modified Callaway's equation from 30-600K. Phonon scattering by elastic strain field due to ionic radii mismatch is found to be the prominent scattering mechanism in reducing κL of these materials. In addition, the effect of Y-doping on the elastic moduli of Sr1-xY xTiO3-δ (x=0, 0.1) is investigated using resonant ultrasound spectroscopy, which exhibits an anomaly in x=0.1 in the temperature range 300-600K. As a result, the phonon mean free path is found to be further reduced in the Sr0.9Y0.1TiO3-δ compared to that of SrTiO3-δ, resulting in a considerably low thermal conductivity κ∼2.7W/m-K at 760K. Finally, we report a thermoelectric figure of merit (ZT)∼0.3 at 760K in the Sr0.9Y 0.1TiO3-δ, the highest ZT value reported in the Y-doped SrTiO3 ceramics thus far. © 2014 AIP Publishing LLC.

Ab-initio calculations within density functional theory are performed to obtain a more systematic understanding of the electronic structure of iron pnictides. As a prototypical compound we study Ba0.5K 0.5Fe2As2 and analyze the changes of its electronic structure when the interaction between the Fe2As 2 layers and their surrounding is modified. We find strong effects on the density of states near the Fermi energy as well as the Fermi surface. The role of the electron donor atoms in iron pnictides thus cannot be understood in a rigid band picture. Instead, the bonding within the Fe2As 2 layers reacts to a modified charge transfer from the donor atoms by adapting the intra-layer Fe-As hybridization and charge transfer in order to maintain an As3- valence state. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Applying density functional theory within the generalized gradient approximation, we investigate the electronic and magnetic properties of the intermetallic rare-earth system Yb3Pt4. This material recently has been put forward as host for quantum criticality, while details of the magnetic ordering could not be established (Bennett N. C.et al., J. Magn. & Magn. Mater., 321 (2009) 2021). In this context, we investigate the effect of spin-orbit coupling and compare various spin patterns from the energetic point of view, which enables us to determine the electronic ground state of Yb3Pt4. The assumption of an elementary superexchange mechanism yields a magnetic-coupling constant in good agreement with the experimental ordering temperature. Copyright © 2009 EPLA.