相关论文: Low Effective Mass Leading to High Thermoelectric …

We employ density functional theory to investigate the thermoelectric properties of electron and hole doped PtSb$_2$. Our results show that for doping of 0.04 holes per unit cell (1.5$\times10^{20}$ cm$^{-3}$) PtSb$_2$ shows a high Seebeck…

Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $\kappa_{ph} = \kappa -…

Band alignment (or band convergence) is a strategy suggested to provide improvements in the thermoelectric power factor (PF) of materials with complex bandstructures. The addition of more bands at the energy region that contributes to…

The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…

The transport coefficients of disordered media are analyzed using direct numerical simulation and effective medium theory. The results indicate a range of materials parameters for which disorder leads to an enhanced power factor. This…

Ge$_{2}$Sb$_{2}$Te$_{5}$ (GST) has been widely used as a popular phase change material. In this study, we show that it exhibits high Seebeck coefficients 200 - 300 $\mu$V/K in its cubic crystalline phase ($\it{c}$-GST) at remarkably high…

We report a fully {\it ab-initio} calculation of the temperature dependence of the electronic band structure of PbTe. We address two main features relevant for the thermoelectric figure of merit: the temperature variations of the direct gap…

We report the enhancement of the thermoelectric power (TEP) in graphene with extremely low disorder. At high temperature we observe that the TEP is substantially larger than the prediction of the Mott relation, approaching to the…

Superconductivity in sulfur superhydride H$_{3}$S under extreme pressures has been explained theoretically, but it requires a peaked concentration of the electronic density of states (DOS), which has been found in first-principles…

We used density functional and many-body perturbation theory to calculate the quasiparticle band structures and electronic transport parameters of p-type SnSe both for the low-temperature Pnma and high-temperature Cmcm phases. The Pnma…

We apply the generalized Boltzmann theory to describe thermoelectric transport properties of monolayer phosphorene in the presence of short- and long-range charged impurity interactions. First, we propose a low-energy Hamiltonian to explore…

Linking the fundamental physics of band structure and scattering theory with macroscopic features such as measurable bulk thermoelectric transport properties is indispensable to a thorough understanding of transport phenomena and ensures…

In our short review, we consider the transport properties of strongly correlated Fermi systems like heavy fermion metals and high-$T_c$ superconductors. Their transport properties are defined by strong inter-particle interaction forming…

Th$_3$Te$_4$ materials are potential candidates for commercial thermoelectric (TE) materials at high-temperature due to their superior physical properties. We incorporate the multiband Boltzmann transport equations with firstprinciples…

The low-temperature transport coefficients of the degenerate periodic SU(N) Anderson model are calculated in the limit of infinite correlation between {\it f} electrons, within the framework of dynamical mean-field theory. We establish the…

Organic semiconductors show complex phenomena due to their high energetic disorder. A striking example is the possibility of an increased effective temperature T_eff of the charge carrier distribution relative to the lattice temperature,…

We systematically study the effect of high pressure on the structure, electronic structure and transport properties of 2H-MoS$_2$, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation…

Improving the thermoelectric efficiency is one of the greatest challenges in materials science. The recent discovery of excellent thermoelectric performance in simple orthorhombic SnSe crystal offers new promise in this prospect [Zhao et…

In this study, we examined the thermoelectric properties of the layered bismuth-chalcogenide-based (BiCh2-based) compound LaOBiSSe, which is expected to be a new candidate material for thermoelectric applications. Densified samples were…

The theory of thermodynamic properties of two-band superconductor with reduced density charge carriers is developed on the base of phonon superconducting mechanism with strong electron-phonon interaction. This theory is adapted to describe…