相关论文: Excellent Thermoelectric Performances of Pressure …
The thermoelectric properties of the three pyrite-type IIB-VIA2 dichalcogenides (ZnS2, CdS2 and CdSe2) are systematically investigated and compared with those of the prototype ZnSe2 in order to optimize their thermoelectric properties.…
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…
Using the phonon Boltzmann transport formalism and density functional theory based calculations, we show that stanene has a low thermal conductivity. For a sample size of 1$\times$1 $\mu$m$^{2}$ ($L\times W$), the lattice thermal…
Thermoelectric technology is an alternate way to efficiently utilize the energy by converting waste heat into electricity. Thermoelectric requires material with low thermal conductivity to improves its thermoelectric performance. In this…
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…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the…
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…
For high efficiency thermoelectric power conversion not only improvement of materials properties but also prediction and synthesis of new thermoelectric materials is needed. Here we have carried out a systematic investigation on…
The intermetallic compound ZnSb is an interesting thermoelectric material, largely due to its low lattice thermal conductivity. The origin of the low thermal conductivity has so far been speculative. Using multi-temperature single crystal…
A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called…
We conduct comprehensive investigations of both thermal and electrical transport properties of SnSe and SnS using first-principles calculations combined with the Boltzmann transport theory. Due to the distinct layered lattice structure,…
Low-dimensional layered materials have attracted tremendous attentions due to their wide range of physical and chemical properties and potential applications in electronic devices. Using first-principles method taking into account the…
The high breakdown current densities and resilience to scaling of the metallic transition metal trichalcogenides TaSe3 and ZrTe3 make them of interest for possible interconnect applications, and it motivates this study of their thermal…
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…
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.…
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…
Low thermal conductivity is favorable for preserving the temperature gradient between the two ends of a thermoelectric material in order to ensure continuous electron current generation. In high-performance thermoelectric materials, there…
Phosphorene, the single layer counterpart of black phosphorus, is a novel two-dimensional semiconductor with high carrier mobility and a large fundamental direct band gap, which has attracted tremendous interest recently. Its potential…
Tungsten diselenide (WSe2) emerges as a promising thermoelectric (TE) candidate due to its high thermopower (S), cost-effectiveness, and environmentally friendly characteristics. However, pristine WSe2 exhibits limited electrical…