相关论文: Large thermoelectric efficiency of doped polythiop…

Research on conjugated polymers for thermoelectric applications has made tremendous progress in recent years, which is accompanied by surging interest in molecular doping as a means to achieve the high electrical conductivities that are…

Using the density functional theory (DFT) in combination with Boltzmann transport theory, the influence of Mg concentrations (x) doping on the thermoelectric properties of Hg1-xMgxSe ternary alloys was systematically investigated. The…

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…

We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…

It is theoretically demonstrated that the figure of merit ($ZT$) of quantum dot (QD) junctions can be significantly enhanced when the degree of degeneracy of the energy levels involved in electron transport is increased. The theory is based…

Thermoelectric properties of a two-level molecule attached to the metallic electrodes are analyzed using the equation of motion technique within the Green function formalism. Results show that the electrical conductance is strongly…

The electronic and thermoelectric properties of molecular junctions formed from iron and ruthenium metal-acetylide were studied using complementary experimental techniques and quantum chemical simulations. We performed physical…

We study the thermopower of a junction between a metal and a strongly correlated semiconductor. Both in the electronic ferroelectric regime and in the Kondo insulator regime the thermoelectric figures of merit, ZT, of these junctions are…

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…

Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy and are highly desirable for the development of portable, solid state, passively-powered electronic systems. The conversion efficiencies of such…

The thermoelectric performance of materials exhibits complex nonlinear dependencies on both elemental types and their proportions, rendering traditional trial-and-error approaches inefficient and time-consuming for material discovery. In…

We predict an enormous order-dependent quantum enhancement of thermoelectric effects in the vicinity of a higher-order `supernode' in the transmission spectrum of a nanoscale junction. Single-molecule junctions based on 3,3'-biphenyl and…

Novel intrinsic two-dimensional materials have attracted many researchers' attention. The unusual transport and optical properties of these materials originate mainly from triangular lattices (TLs). Therefore, the application of energy…

The electronic properties of the layered black phosphorus (black-P) and its monolayer counterpart phosphorene are investigated by using the first-principles calculations based on the density functional theory (DFT). The room-temperature…

Defect engineering can improve the linked charge, spin, and lattice behavior of thermoelectric topological insulators. Using density functional theory with spin orbit coupling, we study structural, electronic, optical, thermoelectric,…

Thermoelectric effects in a double quantum dot system coupled to external magnetic/nonmagnetic leads are investigated theoretically. The basic thermoelectric transport characteristics, like thermopower, electronic contribution to heat…

The quest for thermoelectric materials with high figures of merit is an ongoing and significant area of research. In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory…

Here we report a record thermoelectric power factor of up to 160 $\mu$ W m-1 K-2 for the conjugated polymer poly(3-hexylthiophene) (P3HT). This result is achieved through the combination of high-temperature rubbing of thin films together…

We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…

Doped films of organic small molecules are investigated with respect to their thermoelectric properties. A variety of hosts and dopants, for both n and p-doping, are compared. C$_{60}$ n-doped by Cr$_2$(hpp)$_4$ or o-MeO-DMBI-I are found to…