Theory of photoinduced charge transfer in weakly coupled donor-acceptor conjugated polymers: application to an MEH-PPV:CN-PPV pair

In a pair of coupled donor-acceptor conjugated polymer chains, it is possible for an exciton photoexcited on either polymer to decay into a hole in the donor polymer's valence band and an electron in the conduction band of the acceptor polymer. We calculate the corresponding exciton decay rate and its dependence on inter-polymer distance. For a pair of derivatives of poly(phenylene vinylene), PPV, specifically poly[2-methoxy, 5-(2$^\prime$-ethyl-hexyloxy)-1, 4 PPV], MEH-PPV, and poly(2,5-hexyloxy $p$-phenylene cyanovinylene), CN-PPV, at a separation of 6 \AA the characteristic decay time is 2.2 ps, whereas at 4 \AA it is $\sim 50$ fs.Comment: 9 pages, RevTeX, 4 PS files, to be published in a special issue of Chem. Phy

Transport in α\alpha-Sexithiophene Films

The field-effect mobility of hole polarons in $\alpha$-sexithiophene, measured in thin film transistors, was shown to be well fitted by Holstein's small polaron theory. Unfortunately, Holstein's formulation is based on an integral that does not converge. We show that the data are well fitted by a theory of polaron transport that was successful in accounting for mobility in molecular crystals of naphthalene.Comment: 10 pages, RevTex, one PostScript file aviable upon reques

Polarons with a twist

We consider a polaron model where molecular \emph{rotations} are important. Here, the usual hopping between neighboring sites is affected directly by the electron-phonon interaction via a {\em twist-dependent} hopping amplitude. This model may be of relevance for electronic transport in complex molecules and polymers with torsional degrees of freedom, such as DNA, as well as in molecular electronics experiments where molecular twist motion is significant. We use a tight-binding representation and find that very different polaronic properties are already exhibited by a two-site model -- these are due to the nonlinearity of the restoring force of the twist excitations, and of the electron-phonon interaction in the model. In the adiabatic regime, where electrons move in a {\em low}-frequency field of twisting-phonons, the effective splitting of the energy levels increases with coupling strength. The bandwidth in a long chain shows a power-law suppression with coupling, unlike the typical exponential dependence due to linear phonons.Comment: revtex4 source and one eps figur

Quadratic solitons as nonlocal solitons

We show that quadratic solitons are equivalent to solitons of a nonlocal Kerr medium. This provides new physical insight into the properties of quadratic solitons, often believed to be equivalent to solitons of an effective saturable Kerr medium. The nonlocal analogy also allows for novel analytical solutions and the prediction of novel bound states of quadratic solitons.Comment: 4 pages, 3 figure

Phonon-drag effects on thermoelectric power

We carry out a calculation of the phonon-drag contribution $S_g$ to the thermoelectric power of bulk semiconductors and quantum well structures for the first time using the balance equation transport theory extended to the weakly nonuniform systems. Introducing wavevector and phonon-mode dependent relaxation times due to phonon-phonon interactions, the formula obtained can be used not only at low temperatures where the phonon mean free path is determined by boundary scattering, but also at high temperatures. In the linear transport limit, $S_g$ is equivalent to the result obtained from the Boltzmann equation with a relaxation time approximation. The theory is applied to experiments and agreement is found between the theoretical predictions and experimental results. The role of hot-electron effects in $S_g$ is discussed. The importance of the contribution of $S_g$ to thermoelectric power in the hot-electron transport condition is emphasized.Comment: 8 pages, REVTEX 3.0, 7 figures avilable upon reques

Thermoelectric power of nondegenerate Kane semiconductors under the conditions of mutual electron-phonon drag in a high electric field

The thermoelectric power of nondegenerate Kane semiconductors with due regard for the electron and phonon heating, and their thermal and mutual drags is investigated. The electron spectrum is taken in the Kane two-band form. It is shown that the nonparabolicity of electron spectrum significantly influences the magnitude of the thermoelectric power and leads to a change of its sign and dependence on the heating electric field. The field dependence of the thermoelectric power is determined analytically under various drag conditions.Comment: 25 pages, RevTex formatted, 3 table

Large scale numerical investigation of excited states in poly(phenylene)

A density matrix renormalisation group scheme is developed, allowing for the first time essentially exact numerical solutions for the important excited states of a realistic semi-empirical model for oligo-phenylenes. By monitoring the evolution of the energies with chain length and comparing them to the experimental absorption peaks of oligomers and thin films, we assign the four characteristic absorption peaks of phenyl-based polymers. We also determine the position and nature of the nonlinear optical states in this model.Comment: RevTeX, 10 pages, 4 eps figures included using eps

Investigation of conduction band structure, electron scattering mechanisms and phase transitions in indium selenide by means of transport measurements under pressure

In this work we report on Hall effect, resistivity and thermopower measurements in n-type indium selenide at room temperature under either hydrostatic and quasi-hydrostatic pressure. Up to 40 kbar (= 4 GPa), the decrease of carrier concentration as the pressure increases is explained through the existence of a subsidiary minimum in the conduction band. This minimum shifts towards lower energies under pressure, with a pressure coefficient of about -105 meV/GPa, and its related impurity level traps electrons as it reaches the band gap and approaches the Fermi level. The pressure value at which the electron trapping starts is shown to depend on the electron concentration at ambient pressure and the dimensionality of the electron gas. At low pressures the electron mobility increases under pressure for both 3D and 2D electrons, the increase rate being higher for 2D electrons, which is shown to be coherent with previous scattering mechanisms models. The phase transition from the semiconductor layered phase to the metallic sodium cloride phase is observed as a drop in resistivity around 105 kbar, but above 40 kbar a sharp nonreversible increase of the carrier concentration is observed, which is attributed to the formation of donor defects as precursors of the phase transition.Comment: 18 pages, Latex, 10 postscript figure

Coherent electron-phonon coupling and polaron-like transport in molecular wires

We present a technique to calculate the transport properties through one-dimensional models of molecular wires. The calculations include inelastic electron scattering due to electron-lattice interaction. The coupling between the electron and the lattice is crucial to determine the transport properties in one-dimensional systems subject to Peierls transition since it drives the transition itself. The electron-phonon coupling is treated as a quantum coherent process, in the sense that no random dephasing due to electron-phonon interactions is introduced in the scattering wave functions. We show that charge carrier injection, even in the tunneling regime, induces lattice distortions localized around the tunneling electron. The transport in the molecular wire is due to polaron-like propagation. We show typical examples of the lattice distortions induced by charge injection into the wire. In the tunneling regime, the electron transmission is strongly enhanced in comparison with the case of elastic scattering through the undistorted molecular wire. We also show that although lattice fluctuations modify the electron transmission through the wire, the modifications are qualitatively different from those obtained by the quantum electron-phonon inelastic scattering technique. Our results should hold in principle for other one-dimensional atomic-scale wires subject to Peierls transitions.Comment: 21 pages, 8 figures, accepted for publication in Phys. Rev. B (to appear march 2001