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Polarons, quasiparticles formed through interactions between lattice and charge carriers (electrons and holes), strongly influence the electronic and optical properties of functional materials. In nanostructured BiVO$_{4}$, polaron…
We report a density functional study on the evolution of the electronic and lattice structure in BiFeO$_3$ with injected electrons and holes. First, the self-trapping of electrons and holes were investigated. We found that the injected…
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…
General properties of the transport of charge carriers (electrons and holes) in disordered organic materials are discussed. It was demonstrated that the dominant part of the total energetic disorder in organic material is usually provided…
Cation-disordered solids offer a rich chemical landscape where local coordination, lattice responses, and configurational disorder collectively, yet often implicitly, govern ion transport. In cation-disordered rocksalt oxides, Li+ diffusion…
The 2D lattice gas model with competing short and long range interactions is appliedused for calculation of the incoherent charge transport in the classical strongly-correlated charge segregated polaronic state. We show, by means of…
Doped organic semiconductors are critical to emerging device applications, including thermoelectrics, bioelectronics, and neuromorphic computing devices. It is commonly assumed that low conductivities in these materials result primarily…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
Transition metal oxides such as \ce{BiVO4} are promising materials as photoelectrodes in solar-to-fuel conversion applications. However, their performance is limited by the low carrier mobility (especially electron mobility) due to the…
Polarons can naturally form in materials from the interaction of extra charge carriers with the atomic lattice. Ubiquitous, they are central to various topics and phenomena such as high-T$_c$ superconductivity, electrochromism,…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…
We apply the Dynamical Mean Field Theory to the problem of charge ordering. In the normal state as well as in the Charge Ordered (CO) state the existence of polarons, i.e. electrons strongly coupled to local lattice deformation, is…
Understanding and controlling coupled ionic-polaronic dynamics is crucial for optimizing electrochemical performance in battery materials. However, studying such coupled dynamics remains challenging due to the intricate interplay between…
Polarons are entities of excess electrons dressed with local response of lattices, whose atomic-scale characterization is essential for understanding the many body physics arising from the electron-lattice entanglement, but yet difficult to…
A possible mechanism of electronic phase separation in the systems with orbital ordering is analyzed. We suggest a simple model taking into account an interplay between the delocalization of charge carriers introduced by doping and the…
Nonradiative processes limit optoelectronic functionality of nanocrystals and curb their device performance. Nevertheless, the dynamic structural origins of nonradiative relaxations in nanocrystals are not understood. Here, femtosecond…
We investigate the dielectrophoretic motion of charge-neutral, polarizable nanocolloids through molecular dynamics simulations. Comparison to analytical results derived for continuum systems shows that the discrete charge distributions on…
Polarons are composite quasiparticles comprising electronic charge carriers taken together with the alterations they induce in surrounding condensed matter. Strong-coupling polarons form when electronic charge carriers become self-trapped:…
Small lattice bipolarons driven by external harmonic fields are considered in the adiabatic approximation. Resonant excitation of ions modulates the trapping potential and promotes hole transfer between neighboring atomic layers. It leads…