Current-voltage characteristics of poly(diphenylenephthalide) thin films

Charge transfer near the threshold of polymer film transition (induced by a low uniaxial pressure) to the high-conductivity state is studied in an attempt to tackle the question of how the energy band structure of a wide-gap organic insulator varies near this threshold. The I-V characteristics of poly(diphenylenephthalide) films of various thickness versus uniaxial pressure are analyzed. The results obtained are treated within the model of space-charge-limited injection currents. The parameters of the injection model, such as the equilibrium concentration of electrons, electron mobility, the occupation of traps, etc., are estimated. It is concluded that deep traps due to an excess charge may appear in the energy gap of the polymer near the imref. This probably causes a narrow subband to arise, and charge transfer via this subband increases the charge carrier mobility and, hence, conductivity.     

On the high conductivity of nonconjugated polymers

The mechanism of charge transfer in a metal-electroactive polymer-metal structure has been experimentally studied near the threshold of the uniaxial-pressure-induced transition into a high-conductivity state in the polymer. The dynamics of the I-V curve is investigated as a function of the applied pressure. The data obtained are analyzed in terms of the model of injection currents using the concepts of possible scanning of a quasi-Fermi level near an injection level. Our estimates suggest that a narrow band made of deep trap states located near the Fermi level forms in the polymer film in the pretransition pressure range. In the immediate vicinity of the transition range, a narrow band of coherent charge transfer appears from these states; this band can be responsible for the high metal-type conductivity of thin polymer films, which has been repeatedly observed by many researchers.     

Combustion synthesis of ZnO and Ag-doped ZnO and their bactericidal and photocatalytic activities

The combustion synthesized ZnO and 0.9 at.% Ag-doped ZnO have been characterized by powder X-ray diffraction and energy dispersive X-ray, UV-visible diffuse reflectance, photoluminescence and impedance spectroscopies. Doping sharpens the band gap absorption, displays surface plasmon resonance, suppresses the blue emission, enhances the near band gap emission and increases the charge transfer resistance and capacitance. Ag-doping by combustion method improves significantly the bactericidal activity but not the photocatalytic activity.     

Enhanced charge gap in the bilayer manganite La2-2xSr1+2xMn2O7 near x = 0.4

We have investigated the optical conductivity spectra of La2-2xSr1+2xMn2O7 (0.3相似文献   

Electrical and optical properties of pure and KClO3-doped P(MMA-CO-4VPNO) polymer electrolyte films

Ion-conducting polymer electrolyte films based on a copolymer poly(methyl-methacrylate-co-4-vinyl pyridine N-oxide) [P(MMA-CO-4VPNO)] complexed with potassium chlorate (KClO₃) were prepared by solution cast technique. The complexation of KClO₃ salt with the polymer was confirmed by X-ray diffraction and infrared studies. The electrical conductivity and optical absorption of pure and KClO₃-doped P(MMA-CO-4VPNO) polymer electrolyte films have been studied. The electrical conductivity increased with increasing dopant concentration, which is attributed to the formation of charge transfer complexes. The variation of electrical conductivity with temperature shows two regions with two activation energies. Optical properties like direct band gap, indirect band gap, and optical absorption edge were investigated for pure and doped polymer films in the wavelength range 300–550 nm. It was found that the energy gaps and band edge values shifted to lower energies on doping. The behavior is in an agreement with the activation energies obtained from the conductivity data.     

Mechanism of conduction in TTF and TMTSF organic conductors from a study of their vibrational spectra

The charge transfer complexes of organic donors TTF and TMTSF have been prepared and studied with infrared spectroscopy. The nature of transition has been studied by analyzing features of absorption. TTF-TCNQ was found to be a Peierls semiconductor and not metallic. This shows that the mean field transition temperature is operative in TTF-TCNQ. TMTSF-TCNQ and TMTSF-DDQ showed lesser band gap than that of TTF-TCNQ. TTF-DDQ and TTF-I₂ also showed very small band gap and were more conducting than TTF-TCNQ. The band gaps could be assigned to either the Peierls gap or the pinning gap of charge density waves.     

a-Si:H中本征缺陷引起的赝隙态

本文取原子集团模型Si₈H₁₈,Si₁₇及从连续无规网络中挖取的集团模型Si₂₉和Si₄₇,用CNDO LCAO-MO方法计算其电子结构,探讨了a-Si:H中由弱键、弯键和带电组态等本征缺陷引起的赝隙态分布。结果表明,当弱键拉伸时,两个弱键态移动并收缩至带隙中央;过剩电荷使弱键能级移至价带顶或导带底附近;弯键态主要出现在价带顶附近。当弯键曲率较大时,弯键态上移至带隙中央以下的区域。结构拓扑无序导致 关键词：     

Electrical,optical, and structural characterization of polymer blend (PVC/PMMA) electrolyte films

Ion-conducting solid polymer blend electrolytes based on polyvinyl chloride (PVC)/poly methyl methacrylate (PMMA) complexed with sodium perchlorate (NaClO₄) were prepared in various concentrations by solution cast technique. The features of complexation of the electrolytes were studied by X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy. DC conductivity of the films was measured in the temperature range 303–398 K. Transference number measurements were carried out to investigate the nature of charge transport in the polymer blend electrolyte system. The electrical conductivity increased with increasing dopant concentration, which is attributed to the formation of charge transfer complexes. The polymer complexes exhibited Arrhenius type dependence of conductivity with temperature. In the temperature range studied, two regions with different activation energies were observed. Transference number data showed that the charge transport in this system is predominantly due to ions. Optical properties like absorption edge, direct band gap, and indirect band gap were estimated for pure and doped films from their optical absorption spectra in the wavelength region 200–600 nm. It was found that the energy gap and band edge values shifted to lower energies on doping with NaClO₄ salt. Paper presented at the Third International Conference on Ionic Devices (ICID 2006), Chennai, Tamil Nadu, India, Dec. 7–9, 2006.     

Investigations on the mechanism of carrier transport in plasma polymerized pyrrole thin films

Plasma polymerization is found to be an excellent technique for the preparation of good quality, pinhole-free, polymer thin films from different monomer precursors. The present work describes the preparation and characterization of polypyrrole (PPy) thin films by ac plasma polymerization technique in their pristine and in situ iodine doped forms. The electrical conductivity studies of the aluminium-polymer-aluminium (Al-polymer-Al) structures have been carried out and a space charge limited conduction (SCLC) mechanism is identified as the most probable mechanism of carrier transport in these polymer films. The electrical conductivity shows an enhanced value in the iodine doped sample. The reduction of optical band gap by iodine doping is correlated with the observed conductivity results.     

Uncooled MWIR and LWIR photodetectors in Poland

The history, status, and recent progress in the middle and long wavelength Hg_1−xCd_xTe infrared detectors operating at near room temperatures are reviewed. Thermal generation of charge carriers in narrow gap semiconductor is a major limitation or sensitivity. Cooling is a straightforward way to suppress thermal generation of charge carriers and reduce related noise. However, at the same time, cooling requirements make infrared systems bulky, heavy, and inconvenient in use. A number of concepts to improve performance of photodetectors operating at near room temperatures have been proposed and implemented. Recent considerations of the fundamental detector mechanisms suggest that near perfect detection can be achieved without the need for cryogenic cooling. This paper, to a large degree, is based on the research, development, and commercialization of uncooled HgCdTe detectors in Poland. The devices have been based on 3D-variable band gap and doping level structures that integrate optical, detection and electric functions in a monolithic chip. The device architecture is optimized for the best compromise between requirements of high quantum efficiency, efficient and fast collection of photogenerated charge carriers, minimized thermal generation, reduced parasitic impedances, wide linear range, wide acceptance angles and other device features. Recent refinements in the devices design and technology have lead to sensitivities close to the background radiation noise limit, extension of useful spectral range to > 16 μm wavelength and picosecond range response times. The devices have found numerous applications in various optoelectronic systems. Among them there are fast scan FTIR spectrometers developed under MEMFIS project.     

Electronic Structures of Wurtzite GaN with Ga and N Vacancies

The electronic band structures of wurtzite GaN with Ga and N vacancy defects are investigated by means of the first-principles total energy calculations in the neutral charge state. Our results show that the band structures can be significantly modified by the Ga and N vacancies in the GaN samples. Generally, the width of the valence band is reduced and the band gap is enlarged. The defect-induced bands can be introduced in the band gap of GMV due to the Ga and N vacancies. Moreover, the GaN with high density of N vacancies becomes an indirect gap semiconductor. Three defect bands due to Ga vacancy defects are created within the band gap and near the top of the valence band. In contrast, the N vacancies introduce four defect bands within the band gap. One is in the vicinity of the top of the valence band, and the others are near the bottom of the conduction band. The physical origin of the defect bands and modification of the band structures due to the Ga and N vacancies are analysed in depth.     

Charge transfer in thin polymer films of polyarylenephthalides

Transitions from an insulating state to a high-conductivity state are observed in thin polymer films of polyarylenephthalides. The temperature dependences of the conductivity for thin films of wide-band-gap polymer insulators are determined, the relaxation of excess charge is investigated, and the mechanisms of charge transfer in the temperature range preceding the transition to the high-conductivity state are revealed. It is shown that hopping transport over trap states in the band gap is the main mechanism of charge transfer in polyarylenephthalide film.     

On site coulomb repulsion dominates over the non-local Hartree-Fock exchange in determining the band gap of polymers

The present study deals with the relative performance of the various density functional approaches in evaluating the band gap of polymer materials. Several density functional approximations that includes pure generalized gradient approximated (GGA) functional, meta-GGA, hybrid and range separated hybrid functionals have been used to evaluate the electrical band gap or transport gap of the studied polymers and compared with that obtained using Hubbard U corrected GGA functional (GGA+U). It has been observed that the experimental band gap of the polymers studied is satisfactorily reproducible when GGA+U approach is adopted. The band gap analyses further suggest that range separated hybrid functional, CAM-B3LYP, largely overestimates the band gap of all the polymers studied while the performance of hybrid B3LYP functional and other range separated hybrid functional like HSE is moderate. Better performance of the GGA+U method clearly indicates that short range coulomb correlation plays more significant role over the non-local Hartree-Fock (HF) exchange in determining the electrical band gap of polymer materials. It is also noticeable that the Hubbard U parameter used for the various polymers under consideration is relatively large, indicating the semi-empirical nature of the GGA+U level of calculations. The present finding will help us design new low band gap polymer through estimating band gap by the GGA+U method and this could be very useful for solar cell research.     

Electronic states at junctions of molecular semiconductors

We consider properties of junctions for the field effect transistors (FET) geometry where molecular crystals or conducting polymers are used as semiconducting layers. In the molecular crystal Coulomb interaction of free electrons with surface polar phonons of the dielectric layer can lead to self-trapping of carriers and to the formation of a strongly coupled long-range surface polaron. The effect is further enhanced in presence of the bias electric field and strongly depends on the gate dielectric used.In conducting polymers instead of the usual band bending near the contact interface, new allowed electronic bands appear inside the band gap. As a result the bias electric field and the injected charge penetrate into the polymer via creation of the soliton lattice whose period changes with the distance from the contact surface. The current through the contact is performed via moving solitons.     

Band gap engineering in silicene: A theoretical study of density functional tight-binding theory

In this work, we performed first principles calculations based on self-consistent charge density functional tight-binding to investigate different mechanisms of band gap tuning of silicene. We optimized structures of silicene sheet, functionalized silicene with H, CH₃ and F groups and nanoribbons with the edge of zigzag and armchair. Then we calculated electronic properties of silicene, functionalized silicene under uniaxial elastic strain, silicene nanoribbons and silicene under external electrical fields. It is found that the bond length and buckling value for relaxed silicene is agreeable with experimental and other theoretical values. Our results show that the band gap opens by functionalization of silicene. Also, we found that the direct band gap at K point for silicene changed to the direct band gap at the gamma point. Also, the functionalized silicene band gap decrease with increasing of the strain. For all sizes of the zigzag silicene nanoribbons, the band gap is near zero, while an oscillating decay occurs for the band gap of the armchair nanoribbons with increasing the nanoribbons width. At finally, it can be seen that the external electric field can open the band gap of silicene. We found that by increasing the electric field magnitude the band gap increases.     

First-principles study on the structural and electronic properties of ultrathin ZnO nanofilms

Using first-principles density-functional calculations, we have studied the structural and electronic properties of ultrathin ZnO {0001} nanofilms. The structural parameters, the charge densities, band structures and density of states have been investigated. The results show that there are remarkable charge transfers from Zn to O atoms in the ZnO nanofilms. All the ZnO nanofilms exhibit direct wide band gaps compared with bulk counterpart, and the gap decreases with increased thickness of the nanofilms. The decreased band gap is associated with the weaker ionic bonding within layers and the less localization of electrons in thicker films. A staircase-like density of states occurs at the bottom of conduction band, indicating the two-dimensional quantum effects in ZnO nanofilms.     

First principle calculation of accurate native defect levels in CaF<Subscript>2</Subscript>

We report on the first principle density functional calculation of the charge transition levels of native defects (vacancies and interstitials) in CaF₂ structure. The transition level was defined as the Fermi level where two charge states of given defect have the same formation energy. The common error in the band gap inherited to semiclocal density functional has been accounted for by incorporating the hybrid density functional method, leading to correct placement of the transition levels within the band gap. The band gap size from hybrid calculation has been validated using the full potential, Linearized Augmented Planewave method with the Modified-Becke-Johnson exchange potential. Prior to level calculations, we ensured that an agreement between the formation energies from small (95–97 atoms) and large (323–325 atoms) supercells was achieved after applying the Makov-Payne correction method. Our calculated transition level for the anion vacancy was 2.97 eV below the conduction band, agreeing with the experimental optical absorption band at 3.3 eV associated with the electron transition from the ground state F-center to the conduction band in CaF₂.     

Effect of thermal annealing on optical properties of CR-39 polymeric track detector

The samples of CR-39 polymer (TASTRAK, Bristol, England) were annealled thermally at various temperatures ranging from 100°C to 180°C for 1 hour, in air. FTIR spectroscopy reveals the structural degradation of CR-39 polymer due to thermal annealing above its glass transition temperature. Optical band gap of pristine and thermally annealed samples has been determined using UV-Visible absorption spectra. It has been observed that the optical band gap decreases continuously as a result of annealing.      

Non-Local Density Functional Description of Poly-Para-Phenylene Vinylene

A fully non-local exchange-correlation formalism the weighted density approximation （WDA）, has within the framework of density functional theory, known as been applied to the conjugated polymer poly-para-phenylene vinylene （PPV） and is shown to lead to a marked improvement in the agreement of theory and experiment for the electronic band structure of the conjugated polymer. In particular, some new model WDA functions are developed, which substantially increase the electronic band gap of the polymer relative to those obtained with the local density approximation and generalized gradient approximation. The calculated band gap of PPV is quantitatively or atleast semiquantitatively in agreement with the experimental data.     

Energy band-gap engineering of graphene nanoribbons

We investigate electronic transport in lithographically patterned graphene ribbon structures where the lateral confinement of charge carriers creates an energy gap near the charge neutrality point. Individual graphene layers are contacted with metal electrodes and patterned into ribbons of varying widths and different crystallographic orientations. The temperature dependent conductance measurements show larger energy gaps opening for narrower ribbons. The sizes of these energy gaps are investigated by measuring the conductance in the nonlinear response regime at low temperatures. We find that the energy gap scales inversely with the ribbon width, thus demonstrating the ability to engineer the band gap of graphene nanostructures by lithographic processes.