All conjugated polymers examined to date exhibit significant cumulative lattice disorder, although the origin of this disorder remains unclear. Using atomistic molecular dynamics (MD) simulations, the detailed structures for single crystals of a commonly studied conjugated polymer, poly(3‐hexylthiophene‐2,5‐diyl) (P3HT) are obtained. It is shown that thermal fluctuations of thiophene rings lead to cumulative disorder of the lattice with an effective paracrystallinity of about 0.05 in the π–π stacking direction. The thermal‐fluctuation‐induced lattice disorder can in turn limit the apparent coherence length that can be observed in diffraction experiments. Calculating mobilities from simulated crystal structures demonstrates that thermal‐fluctuation‐induced lattice disorder even enhances charge transport in P3HT. The mean inter‐chain charge transfer integral is enhanced with increasing cumulative lattice disorder, which in turn leads to pathways for fast charge transport through crystals. 相似文献
The photoconductivity and electro-optic response of a self-organised nanostructured poly[(ethynediyl)(arylene)(ethynediyl)silylene]/N-ethylcarbazole/polyphenylsilsesquioxane composite have been investigated with a cw diode laser at a wavelength of 1500 nm. For electric field 25 V µm–1 and beam intensity 18 W cm–2, the photosensitivity was 0.5 pS cm–1 (W cm–2)–1. The dark conductivity was found to be much less than the photoconductivity and the composite shows photo charge generation at this wavelength. The value of the composite electro-optic coefficient is in agreement with data for polymeric materials active in the visible range. Orientational effects have been observed with modulation frequencies down to several Hz, and quite slow dynamics of the response can be expected.Based on the report presented at the International Conference Modern Trends in Organoelement and Polymer Chemistry dedicated to the 50th anniversary of the A. N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences (Moscow, May 30–June 4, 2004).Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1897–1901, September, 2004. 相似文献
A series of donor/acceptor carbazole copolymers comprising alternating 6,7‐diphenyl‐4,9‐bis‐(thiophen‐2‐yl)‐[1,2,5]thiadiazolo[3,4‐g]quinoxaline and 3,6‐dimethyl‐9‐alkyl‐9H‐carbazole repeat units ( P1 ), or 3,6‐dimethyl‐9‐triarylamino‐9H‐carbazole repeat units ( P2 ), or 9‐triarylamino‐9H‐carbazole repeat units ( P3 ) has been prepared following Suzuki polymerization procedures. P3 absorbs light up to 1 200 nm and has an energy gap of 1.1 eV, while P1 and P2 have energy gaps of 1.3 and 1.25 eV, respectively. Photovoltaic cells with ITO/PEDOT:PSS/ P3 :PCBM (1:1 w/w)/Ca showed an open‐circuit voltage of 0.4 V under white light illumination, power conversion efficiency of 0.61%, and short‐circuit current of 5.2 mA · cm−2.
Polymer photoelectronic device based on interaction between π-conjugated polymer matrices and photochromic molecules was fabricated. The theoretical and experimental studies proved that the photochromic reaction in studied devices should eventuate in changes of optical and electrical properties of polymers such as luminescence and conductivity. The quantum chemical calculations showed that the presence of dipolar species in the vicinity of a polymer chain modifies the on-chain site energies and consequently increases the width of the distribution of hopping transport states. Optical switching was studied using standard absorption and photoluminescence spectroscopy. A strong photoluminescence quenching after the photochromic conversion caused by radiative energy transfer was observed. The influence of photoswitchable charge carrier traps on charge transport were evaluated by Space Charge Limited Current (SCLC) method. It was shown that deep traps may significantly affect the energy of the transport level, and thus modulate the transport of charge carriers. 相似文献
Polyaniline (PANI) base was protonated in aqueous solutions of an organic acid, 3-nitro-1,2,4-triazol-5(4H)-one (NTO). The temperature dependence of DC conductivity of PANI-NTO seems to correspond to the theory of variable range hopping (VRH) in three dimensions. The frequency dependence of AC conductivity also reflects the hopping nature of mobile charges. The activation energy for the polymers with protonation degree above 0.12 remains constant with increasing dopant concentration and DC conductivity. The value of this constant may correspond to the energy needed for the ionization of dopant counterion. The fit of the electric relaxation function to the stretched exponential function ϕ(t) = exp[−(t/τ)β] gives the stretch parameter β about 0.35, which shows that the distribution of relaxation times is broad and indicates a high inhomogeneity in the distribution of a dopant. 相似文献
The present review focuses on the recent progress made in thin film orientation of semi‐conducting polymers with particular emphasis on methods using epitaxy and shear forces. The main results reported in this review deal with regioregular poly(3‐alkylthiophene)s and poly(dialkylfluorenes). Correlations existing between processing conditions, macromolecular parameters and the resulting structures formed in thin films are underlined. It is shown that epitaxial orientation of semi‐conducting polymers can generate a large palette of semi‐crystalline and nanostructured morphologies by a subtle choice of the orienting substrates and growth conditions.
A polarizable molecular dynamics simulation and calculation scheme for site energy disorder is presented in amorphous tris(8‐hydroxyquinolinato)aluminum (Alq3) by means of the charge response kernel (CRK) method. The CRK fit to the electrostatic potential and the tight‐binding approximation are introduced, which enables modeling of the polarizable electrostatic interaction for a large molecule systematically from an ab initio calculation. The site energy disorder for electron and hole transfers is calculated in amorphous Alq3 and the effect of the polarization on the site energy disorder is discussed.相似文献
The electric conductivity and photoconductivity of films based on polyvinylbutyral and containing Fe2O3 and CdS nanoparticles and an organic compound with intramolecular charge transfer as photoconductivity sensitizer in the visible and near infrared regions were investigated. In the absorption region of the sensitizer the activation energy of the photocurrent is somewhat greater than 0.1 eV and is close to the activation energy of the electric conductivity current. 相似文献