相关论文: First-principles and tight-binding analysis of the…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
Critical thermoelectric parameters including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit ZT of one-dimensional coaxial Bi2Te3/Sb2Te3 nanocomposite were modeled by following the single carrier…
Topological semimetal may have substantial applications in electronics, spintronics and quantum computation. Recently, ZrTe is predicted as a new type of topological semimetal due to coexistence of Weyl fermion and massless triply…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We investigate the low-temperature electrical and thermal transport properties in atomically precise metallic heterostructures involving strongly-correlated electron systems. The model of the Mott-insulator/ band-insulator superlattice was…
Electron-crystal and phonon-glass are regarded as two essential factors for ideal thermoelectric materials, which require both an enhanced electronic transport and a depressed phononic transport. These two characteristics usually can not…
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…
The thermoelectric transport properties of $\text{Bi}_2\text{Te}_3/\text{Sb}_2\text{Te}_3$superlattices are analyzed on the basis of first-principles calculations and semi-classical Boltzmann theory. The anisotropy of the thermoelectric…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising thermoelectric properties. Exemplarily, it has been experimentally observed that a slight change…
We report a configuration strategy for improving the thermoelectric (TE) performance of two-dimensional (2D) transition metal dichalcogenide (TMDC) WS2 based on the experimentally prepared WS2/WSe2 lateral superlattice (LS) crystal. On the…
We present thermoelectric properties of Be$_2$C monolayer based on density functional theory and semi-classical Boltzmann transport theory. Electronic structure calculations predict this material as a semiconductor with a direct bandgap of…
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…
Although the band topology of ZrGeSe has been studied via magnetic torque technique, the electronic transport behaviors related to the relativistic Fermions in ZrGeSe are still unknown. Here, we first report systematic electronic transport…
We use quantum kinetic theory to calculate the thermoelectric transport properties of the 2D single band Fermi-Hubbard model in the weak coupling limit. For generic filling, we find that the high-temperature limiting behaviors of the…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
Thermoelectric transport coefficients are determined for semiconductor quantum wires with weak thickness fluctuations. Such systems exhibit anomalies in conductance near 1/4 and 3/4 of 2e^2/h on the rising edge to the first conductance…
As a result of suppressed phonon conduction, large improvements of the thermoelectric figure of merit, ZT, have been recently reported for nanostructures compared to the raw materials' ZT values. It has also been suggested that low…
We design a hybrid graphene/hexagonal boron nitride superlattice monolayer and investigate its thermoelectric properties using density functional theory and Boltzmann transport equations with the relaxation time accurately treated by…
The electronic and phonon transport properties of quaternary tetradymite BiSbSeTe2 are investigated using first-principles approach and Boltzmann transport theory. Unlike the binary counterpart Bi2Te3, we obtain a pair of Rashba splitting…