Related papers: Polarons and charge carrier solvation on conjugate…

Using long C_{N}H_{2} conjugated carbon chains with the polyynic structure as prototypical examples of one-dimensional (1D) semiconductors, we discuss self-localization of excess charge carriers into 1D large polarons in the presence of the…

When an excess charge carrier is added to a semiconducting polymer chain, it is well known that the carrier may self-trap into a polaronic state accompanied by a bond length adjustment pattern. A different mechanism of self-localization is…

The ground state of odd-N polyynic oligomers C_{N}H_{2} features kink-solitons in carbon-carbon bond-length alternation (BLA) patterns. We perform a systematic first-principles computational study of neutral and singly-charged kinks in long…

Charge carrier localization in extended atomic systems has been described previously as being driven by disorder, point defects or distortions of the ionic lattice. Here we show for the first time by means of first-principles computations…

Due to solvation, excess charge carriers on 1d semiconductor nanostructures immersed in polar solvents undergo self-localization into polaronic states. Using a simplified theoretical model for small-diameter structures, we study…

Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…

We investigate the interplay of electron-phonon (EP) coupling and strong electronic correlations in the frame of the two-dimensional (2D) Holstein t-J model (HtJM), focusing on polaronic ordering phenomena for the quarter-filled band case.…

Experiments have demonstrated that the strong light-matter coupling in polaritonic microcavities significantly enhances transport. Motivated by these experiments, we have solved the disordered multimode Tavis-Cummings model in the…

We study a model for polaron-like charge transport mechanism along DNA molecules with emphasis on the impact of parametrical and structural disorder. Our model Hamiltonian takes into account the coupling of the charge carrier to two…

We present a minimal model of charge transport in hybrid perovskites, which provides an intuitive explanation for the recently proposed formation of ferroelectric large polarons. We demonstrate that short-ranged charge--rotor interactions…

Many-polaron systems with finite charge-carrier density are often encountered experimentally. However, until recently, no satisfactory theoretical description of these systems was available even in the framework of simple models such as the…

The optical conductivity of charge carriers coupled to quantum phonons is studied in the framework of the one-dimensional spinless Holstein model. For one electron, variational diagonalisation yields exact results in the thermodynamic…

In many organic molecules the strong coupling of excess charges to vibrational modes leads to the formation of polarons, i.e., a localized state of a charge carrier and a molecular deformation. Incoherent hopping of polarons along the…

We solve the disordered Holstein model via the DMRG method to investigate the combined roles of electron-phonon coupling and disorder on the localization of a single charge or exciton. The parameter regimes chosen, namely the adiabatic…

Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are restricted to exact simulations of small lattices with…

General properties of charge carrier transport in disordered organic materials are discussed. Spatial correlation between energies of transport sites determines the form of the drift mobility field dependence. Particular kind of spatial…

Pnictogen-based solar absorbers have gained prominence as promising nontoxic and stable alternatives to lead-halide perovskites (LHPs), but are severely limited by carrier localization, preventing their performance from approaching those of…

We investigate the charge transport in synthetic DNA polymers built up from single types of base pairs. In the context of a polaron-like model, for which an electronic tight-binding system and bond vibrations of the double helix are…

We analyze the quantum transport properties of MAPbI3 within a tight-binding model. Charge carriers are strongly scattered by the Fr\"ohlich interaction with longitudinal optical phonon modes. This limits their mobilities at room…

In this work, we study the emergence of polarization doping in AlxGa1-xN layers with graded composition from a theoretical viewpoint. We demonstrate that the charge conservation law applies for fixed and mobile charges separately, leading…