Related papers: Carrier Mobility of Strongly Anharmonic Materials …
The interaction between the electrons and the lattice vibrations in a solid is responsible for various important effects, such as formation of polarons, temperature dependent bandgaps, phonon-limited carrier transport, and conventional…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…
Halide pervoskites are an important class of semiconducting materials which hold great promise for optoelectronic applications. In this work we investigate the relationship between vibrational anharmonicity and dynamic disorder in this…
The transport coefficients of the Anderson model are calculated by extending Wilson's NRG method to finite temperature Green's functions. Accurate results for the frequency and temperature dependence of the single--particle spectral…
We have investigated the main scattering mechanisms affecting mobility in graphene nanoribbons using detailed atomistic simulations. We have considered carrier scattering due to acoustic and optical phonons, edge roughness, single defects,…
We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Grain-boundary-limited charge transport remains a key bottleneck in polycrystalline thermoelectric materials, where reduced carrier mobility degrades electrical conductivity and suppresses the power factor. Here we present a semi-empirical…
We report electrical and thermal transport properties of single crystalline kagome metals $A$Ti$_3$Bi$_5$ ($A$ = Rb, Cs). Different from the structural similar kagome superconductors $A$V$_3$Sb$_5$, no charge density wave instabilities are…
A wide range of unconventional transport phenomena have recently been observed in single-crystal delafossite metals. Here, we present a theoretical framework to elucidate electron transport using a combination of first-principles…
We report on recent experimental results from transport measurements with large Hall bars made of high mobility GaAs/AlGaAs heterostructures. Thermally activated conductivities and hopping transport were investigated in the integer quantum…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
Graphene electrodes are promising candidates to improve reproducibility and stability in molecular electronics through new electrode-molecule anchoring strategies. Here we report sequential electron transport in few-layer graphene…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with…
Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the…
We use the Kubo response functions to calculate the electrical and thermal conductivity and Seebeck coefficient at low temperatures and frequencies in the quantum-critical region for fermions on a lattice. The theory uses scattering of the…
We have developed a multi-scale model for organic-inorganic hybrid perovskites (HPs) that applies quantum mechanical (QM) calculations of small HP supercell models to large coarse-grained structures. With a mixed quantum-classical hopping…