相关论文: Thickness and strain effects on the thermoelectric…
The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the…
Topological insulators represent a paradigm shift in surface physics. The most extensively studied Bi$_2$Se$_3$-type topological insulators exhibit layered structures, wherein neighboring layers are weakly bonded by van der Waals…
We use first-principles electronic structure methods to calculate the electronic thermoelectric properties (i.e. due to electronic transport only) of single-crystalline bulk $n$-type silicon-germanium alloys vs Ge composition, temperature,…
In this work, for the first time, a density functional theory (DFT) based comprehensive theoretical study is performed on the surface electronic properties of Bi2Se3 nanosheet in the presence of a surface capping layer as well as mechanical…
The layered misfit cobaltate Ca$_3$Co$_4$O$_9$, also known as Ca$_2$CoO$_3$[CoO$_2$]$_{1.62}$, is a promising p-type thermoelectric oxide. Employing density functional theory, we study its electronic structure and determine, on the basis of…
ZrTe$_5$ is a newly discovered topological material. Shortly after a single layer ZrTe$_5$ had been predicted to be a two-dimensional topological insulator, a handful of experiments have been carried out on bulk ZrTe$_5$ crystals, which…
Materials with reduced dimensionality offer beneficial density-of-states (DOS) profiles for thermoelectric energy conversion, but can be impractical in realistic devices. Encouragingly, bulk high-symmetry materials can also exhibit similar…
Low dimensional structures have demonstrated improved thermoelectric (TE) performance because of a drastic reduction in their thermal conductivity, {\kappa}l. This has been observed for a variety of materials, even for traditionally poor…
The family of Van der Waals dichalcogenides (VdWDs) includes a large number of compositions and phases, exhibiting varied properties and functionalities. They have opened up a novel electronics of two-dimensional materials, characterized by…
The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure of the high-zT thermoelectric material…
In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated…
We present a study of the structural and electronic properties of highly doped topological insulator Bi2Se3 single crystals synthesized by the Bridgman method. Lattice structural characterizations by X-ray diffraction, scanning tunneling…
In spite of much work on topological insulators (TIs), systematic experiments for TI/TI heterostructures remain absent. We grow a high quality heterostructure containing single quintuple layer (QL) of Bi2Se3 on 19 QLs of Bi2Te3 and compare…
Van der Waals heterostructures (VDWHs) exhibit rich properties and thus has potential for applications, and charge transfer between different layers in a heterostructure often dominates its properties and device performance. It is thus…
A density functional theory study of the structural and electronic properties and relative stability of narrow SP3 silicon nanotubes of different growth orientations is presented. All nanotubes studied and their corresponding wire…
Low band gap thermoelectric materials suffer from bipolar effects at high temperatures, with increased electronic thermal conductivity and reduced Seebeck coefficient, leading to reduced power factor and low ZT figure of merit. In this work…
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…
Bi2Te3 based thermoelectric devices typically use a nickel layer as a diffusion barrier to block the diffusion of solder or copper atoms from the electrode into the thermoelectric material. Previous studies have shown degradation in 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…
Engineering materials to include nanoscale porosity or other nanoscale structures has become a well-established strategy for enhancing the thermoelectric performance of dielectrics. However, the approach is only considered beneficial for…