相关论文: Coherent and Dynamic Small Polaron Delocalization …
Ferroelectric domain walls are planes within an insulating material that can accumulate and conduct charge carriers, hence the interaction of the domain walls with the charge carriers can be important for photovoltaic and other electronic…
Hole transport and localization through small polarons is essential to the performance of TiO$_2$ in photocatalysis applications. The existence of small hole polaron in bulk rutile TiO$_2$ has been however controversial with contradicting…
A combined experimental and computational methodology for interrogating the phonon contribution to polaron formation in real materials is developed. Using LiF as an example, we show that the recent ab-initio theory of Sio et. al [PRL 122,…
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 polaron behavior in a two dimensional honeycomb net is studied by applying the strong coupling perturbative method to the Holstein molecular crystal model. We find that small optical polarons can be mobile also if the electrons are…
We study the quantum dynamics of small polaron formation and polaron transport through finite quantum structures in the framework of the one-dimensional Holstein model with site-dependent potentials and interactions. Combining Lanczos…
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
When an electron-hole pair is optically excited in a semiconductor quantum dot the host crystal lattice needs to adapt to the presence of the generated charge distribution. Therefore the coupled exciton-phonon system has to establish a new…
The metallic delafossites host ultra-high mobility carriers in the bulk, while at their polar surfaces, intrinsic electronic reconstructions stabilise markedly distinct electronic phases, from charge-disproportionated insulators, to…
Small polaron formation limits the mobility and lifetimes of photoexcited carriers in metal oxides. As the ligand field strength increases, the carrier mobility decreases, but the effect on the photoexcited small polaron formation is still…
Li-ion conductivity is one of the essential properties that determine the performance of cathode materials for Li-ion batteries. Here, using the density functional theory, we investigate the polaron stability and its effect on the Li-ion…
The behavior of charge carriers in polar materials is governed by electron-phonon interactions, which affect their mobilities via phonon scattering and may localize carriers into self-induced deformation fields, forming self-trapped…
Polarons - fermionic charge carriers bearing a strong companion lattice deformation - exhibit a natural tendency for self-localization due to the recursive interaction between electrons and the lattice. While polarons are ubiquitous in…
On the basis of the two-site polaron problem, which we solve by exact diagonalization, we analyse the spectral properties of polaronic systems in view of discerning localized from itinerant polarons and bound polaron pairs from an ensemble…
Controlling the effects of photoexcited polarons in transition metal oxides can enable the long timescale charge separation necessary for renewable energy applications as well as controlling new quantum phases through dynamically tunable…
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…
SnSe is a layered material that currently holds the record for bulk thermoelectric efficiency. The primary determinant of this high efficiency is thought to be the anomalously low thermal conductivity resulting from strong anharmonic…
This review will deal with several types of free charge localisation in oxides and their consequences on the effective dielectric spectra of such materials. The first one is the polaronic localisation at the unit cell scale on residual…
Materials containing high densities of exceptionally displaceable ions (e.g. perovskites) have extremely large ratios of their static to high-frequency dielectric constants, > 2. Large polarons form in such materials as their electronic…
Two-dimensional (2D) perovskite oxide interfaces are ideal systems where diverse emergent properties can be uncovered.The formation and modification of polaronic properties due to short-range strong charge-lattice interactions of 2D…