Related papers: Carrier Mobility of Strongly Anharmonic Materials …
Accurately predicting carrier mobility in strongly anharmonic solids necessitates a precise characterization of lattice dyndamics as a function of temperature. We achieve consistency with experimental electron mobility data for bulk…
This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular…
Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and…
The transport properties of the perovskites KTaO$_3$ are calculated using first-principles methods. Our study is based on Boltzmann transport theory and the relaxation time approximation, where the scattering rate is calculated using an…
We explore the charge transport mechanism in organic semiconductors based on a model that accounts for the thermal intermolecular disorder at work in pure crystalline compounds, as well as extrinsic sources of disorder that are present in…
Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall efficiency. Recent advances in first-principles calculations of…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
The orientational dependence of charge carrier mobilities in organic semiconductor crystals and the correlation with the crystal structure are investigated by means of quantum chemical first principles calculations combined with a model…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
We present a self-consistent many-body framework for computing phonon-limited electronic transport from first principles, incorporating both beyond-quasiparticle effects and vertex corrections. Using the recently developed first-principles…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
We present a model of charge transport in organic molecular semiconductors based on the effects of lattice fluctuations on the quantum coherence of the electronic state of the charge carrier. Thermal intermolecular phonons and librations…
Charge carrier mobility is at the core of semiconductor materials and devices optimization, and Hall measurement is one of the most important techniques for its characterization. The Hall factor, defined as the ratio between Hall and drift…
We investigate the electronic and vibrational spectra of SrTiO$_3$, as well as the coupling between them, using first-principles calculations. We compute electron-phonon scattering rates for the three lowest-energy conduction bands and use…
The ab-initio theory of low-field electronic transport properties such as carrier mobility in semiconductors is well-established. However, an equivalent treatment of electronic fluctuations about a non-equilibrium steady state, which are…