Related papers: Calculating polaron mobility in halide perovskites
The effect of a solid-vacuum interface on the properties of a strongly coupled electron-phonon system is analyzed using dynamical mean-field theory to solve the Holstein model in a semi-infinite cubic lattice. Polaron formation is found to…
In the search for stable lead (Pb) free perovskites, Vacancy ordered double perovskite (VODP), A$_2$BX$_6$ has emerged as a promising class of materials for solar harvesting owing to their nontoxicity, better stability, and unique…
Here we develop a microscopic approach aimed at the description of a suite of physical effects related to carrier transport in, and the optical properties of, halide perovskites. Our theory is based on the description of the nuclear…
We develop a microscopic theoryof the trion polaron: a bound state of two electrons and one hole, dressed by longitudinal optical (LO) phonons. Starting from the Frohlich Hamiltonian, which describes the interaction of charged particles…
To understand anomalous transport properties of EuB$_6$, we have studied the spin-polaron Hamiltonian incorporating the electron-phonon interaction. Assuming a strong exchange interaction between the carriers and the localized spins, the…
We report on the temperature dependence of thermal conductivity of single crystalline and polycrystalline organometallic perovskite CH3NH3PbI3. The comparable absolute values and temperature dependence of the two sample's morphologies…
Owing to both electronic and dielectric confinement effects, two-dimensional organic-inorganic hybrid perovskites sustain strongly bound excitons at room temperature. Here, we demonstrate that there are non-negligible contributions to the…
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many materials properties including electrical transport, optical…
It can be seen by Dynamic Electrical Analysis that the electrical properties of polyetherimide at temperatures above the glass transition are strongly influenced by space charge. We have studied space charge relaxation in two commercial…
For many layered metals the temperature dependence of the interlayer resistance has a different behavior than the intralayer resistance. In order to better understand interlayer transport we consider a concrete model which exhibits this…
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical applications. Many of the exciting properties of halide perovskites are…
Halide perovskite solar cells presented a unique opportunity to apply modern computational materials science techniques to an (initially) poorly understood new material. In this review, we recount the key understanding developed during the…
We use path integral Monte Carlo to study the energetics of excitons in layered, hybrid organic-inorganic perovskites in order to elucidate the relative contributions of dielectric confinement and electron-phonon coupling. While the…
The interactions between electrons and lattice vibrational modes play the key role in determining the carrier transport properties, thermoelectric performance and other physical quantities related to phonons in semiconductors. However, for…
We developed a theory of charge transport in a system of non-interacting polarons. The theory was conducted to a compact relation through a nonperturbative method based on electron-phonon Hamiltonian. The derived final result represents…
The ground state and finite temperature properties of polarons are studied considering a two-site and a four-site Holstein model by exact diagonalization of the Hamiltonian. The kinetic energy, Drude weight, correlation functions involving…
We performed direct calculations of carrier hopping rates in strongly disordered conjugated polymers based on the atomic structure of the system, the corresponding electronic states and their coupling to all phonon modes. We found that the…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
The combined effect of bulk and interface electron-phonon couplings on the transport properties is investigated in a model for organic semiconductors gated with polarizable dielectrics. While the bulk electron-phonon interaction affects the…
We report inelastic light scattering from underdamped plasmons in azetidinium lead bromide (AzPbBr3). The plasmons are very strongly temperature dependent and serve as a soft mode for the semiconductor-insulator phase transition near TC…