Related papers: Electron-phonon scattering and thermoelectric tran…
We present an \emph{ab-initio} study that identifies the main electron-phonon scattering channels in $n$-type PbTe. We develop an electronic transport model based on the Boltzmann transport equation within the transport relaxation time…
Intervalley collisions, which scatter electrons from one valley or band to another, can be detrimental to thermoelectric performance in materials with multiple valleys/bands. In this study, density functional theory is used to investigate…
Achieving high valley degeneracy (i.e. "band convergence") in a material usually results in considerably enhanced thermoelectric properties. However, it is still unclear why this strategy of designing efficient thermoelectric materials is…
The electronic, phonon and thermoelectric transport properties of (PbTe)2 layer are systematically investigated by using first-principles pseudopotential method and Boltzmann transport equation. Our calculations demonstrate that there is a…
We present a detailed study of the charge transport, optical reflectivity, and thermal transport properties of n-type PbSe crystals. A strong scattering, mobility-limiting mechanism was revealed to be at play at temperatures above 500 K.…
Quasi-one-dimensional transition-metal chalcogenide Ta$_2$PdSe$_6$ is a promising thermoelectric semimetal due to the strong electron-hole asymmetry in the carrier lifetime. However, the microscopic origin of such a strong asymmetry remains…
Understanding the microscopic processes affecting the bulk thermal conductivity is crucial to develop more efficient thermoelectric materials. PbTe is currently one of the leading thermoelectric materials, largely thanks to its low thermal…
The major obstacle in the design of materials with low lattice thermal conductivity is the difficulty in efficiently scattering phonons across the entire frequency spectrum. Using first principles calculations, we show that driving PbTe…
IV-VI materials are some of the most efficient bulk thermoelectric materials due to their proximity to soft-mode phase transitions, which leads to low lattice thermal conductivity. It has been shown that the lattice thermal conductivity of…
The mechanisms causing the reduction in lattice thermal conductivity in highly P- and B-doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as by electrons, are calculated from first principles. Lattice…
In this study, we systematically investigate the thermal and electronic transport properties of two-dimensional PbSe/PbTe monolayer heterostructure by combining first-principles calculations, Boltzmann transport theory, and machine learning…
PbTe, one of the most promising thermoelectric materials, has recently demonstrated thermoelectric figure of merit ($ZT$) of above 2.0 when alloyed with group II elements. The improvements are due mainly to significant reduction of lattice…
Topological semimetals have revealed a wide array of novel transport phenomena, including electron hydrodynamics, quantum field theoretic anomalies, and extreme magnetoresistances and mobilities. However, the scattering mechanisms central…
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical…
We report first-principles calculations of electron-phonon coupling in bilayer graphene and the corresponding contribution to carrier scattering. At the phonon $\Gamma$ point, electrons with energies less than 200 meV are scattered…
The band convergence strategy, which improves Seebeck coefficient by inducing multi-valley in bandstructures, has been widely used in thermoelectric performance (TE) enhancing. However, the phonon-assisted intervalley scattering effect is…
The microscopic physics behind low lattice thermal conductivity of single crystal rocksalt lead telluride (PbTe) is investigated. Mode-dependent phonon (normal and umklapp) scattering rates and their impact on thermal conductivity were…
The role of electron-phonon scattering in thermoelectric transport has been paid much attention, especially in multivalley systems. By investigating a two-valley model with electron-phonon coupling, we find three electron transport regimes…
The room temperature thermal diffusivity of high T$_c$ materials is dominated by phonons. This allows the scattering of phonons by electrons to be discerned. We argue that the measured strength of this scattering suggests a converse…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…