Related papers: The lattice and electronic thermal conductivity of…
We report an observation of metal-insulator transition in a thin film of SnSe$_2$. The room-temperature carrier concentration of SnSe$_2$ film was increased by electrostatic doping to 1.14$\times$ 10$^{13}$ cm$^{-2}$. A crossover from…
Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation…
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…
Introducing hierarchical disorder from multiple defects into materials through nanostructuring is one of the most promising directions to achieve extremely low thermal conductivities and thus improve thermoelectric performance. The success…
We present a neutron scattering study of phonons in single crystals of (Pb$_{0.5}$Sn$_{0.5}$)$_{1-x}$In$_x$Te with $x=0$ (metallic, but nonsuperconducting) and $x=0.2$ (nonmetallic normal state, but superconducting). We map the phonon…
We developed a theory of electric and thermoelectric conductivity of lightly doped SrTiO$_3$ in the non-degenerate region $k_B T \geq E_F$, assuming that the major source of electron scattering is their interaction with soft transverse…
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…
The electronic structures and thermoelectric properties of $\mathrm{Cs_2[PdCl_4]I_2}$ are investigated by the first-principles calculations and semiclassical Boltzmann transport theory. Both electron and phonon transport are considered to…
Electron-phonon (E-p) coupling incorporated density functional theory (DFT) based investigation of structural, electronic and vibrational properties of bulk MgSe and MgTe is presented. Electron-phonon coupling is incorporated to understand…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
We present a general coupled electron-phonon Boltzmann transport equations (BTEs) scheme designed to capture the mutual drag of the two interacting systems. By combining density functional theory based first principles calculations of…
Prior ultralow thermal conductivity materials are not suitable for thermoelectric applications due to the limited electronic transport in the materials. Here, we present a new class of ultralow thermal conductivity materials with…
High-purity cubic silicon carbide possesses the second-highest thermal conductivity among large-scale crystals, surpassed only by diamond, making it crucial for practical applications of thermal management. Recent theoretical studies…
Lead chalcogenides are the promising thermoelectric (TE) materials having narrow band gap. The present work investigates the TE behaviour of PbSe in the temperature range 300-500 K. The transport properties of the sample have been studied…
Topological semimetal may have potential applications like topological qubits, spintronics and quantum computations. Efficient heat dissipation is a key factor for the reliability and stability of topological semimetal-based…
We study the electronic transport coefficients and the thermoelectric figure of merit ZT in $n$-doped Mg$_3$Sb$_2$ based on density-functional electronic structure and Bloch-Boltzmann transport theory with an energy- and…
Superconductivity occurs in electrochemically doped molybdenum dichalcogenides samples thicker than four layers. While the critical temperature (Tc) strongly depends on the field effect geometry (single or double gate) and on the sample…
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…
Two-dimensional (2D) metallic systems with intrinsically low lattice thermal conductivity are rare, yet they are of great interest for next-generation energy and electronic technologies. Here, we present a comprehensive first-principles…
The temperature dependence of electric transport properties of single-layer and few-layer graphene at large charge doping is of great interest both for the study of the scattering processes dominating the conductivity at different…