Related papers: Thickness and strain effects on the thermoelectric…
A density functional theory study of the structural and electronic properties and relative stability of fluorinated sp3 silicon nanotubes and their corresponding silicon nanowires built along various crystallographic orientations is…
Combining various two-dimensional materials into novel van der Waals (vdW) heterostructures has been shown to lead to new emergent quantum systems. A novel heterostructure composed of a vdW topological insulator (TI) such as…
Thermoelectric materials are of great interest for heat energy harvesting applications. One such promising material is TlGaSe$_{2}$, a p-type semiconducting ternary chalcogenide. Recent reports show it can be processed as a thin film,…
The electronic, phonon, and thermoelectric properties of a two-dimensional HfS2 monolayer are investigated by using the first-principles calculations combined with the Boltzmann transport theory. The band valleys of the HfS2 monolayer can…
The electronic structure and thermoelectric properties of SnSe are studied by first-principles methods. The inclusion of van der Waals dispersive corrections improves the agreement of structural parameters with experiments. The bands…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
We report thickness-tuned electrical transport and Hall resistivity in highly anisotropic three-dimensional Dirac semimetal ZrTe5 nanosheets. We find that when the thickness of the nanosheet is blow about 40 nm, the system takes a clear…
We report density functional theory calculations on the crystal structure, elastic, lattice dynamics and electronic properties of iso-structural layered monoclinic alkali azides, LiN3 and NaN3. The effect of van der Waals interactions on…
The ability to exfoliate layered materials down to the single layer limit has opened the opportunity to understand how a gradual reduction in dimensionality affects the properties of bulk materials. Here we use this top-down approach to…
Building two-dimensional (2D) van der Waals (vdW) heterostructures and enhancing their properties through strain engineering unlocks new applications for their constituent materials. In this study, we present a comprehensive…
The electronic and transport properties of (10, 0) single-walled carbon nanotube are studied by performing the first-principles calculations and semi-classical Boltzmann theory. It is found that the (10, 0) tube exhibits considerably large…
We study theoretically the effects of anisotropy on the thermoelectric performance of $p$-type AgBiSe$_2$. We present an apparent realization of the thermoelectric benefits of one-dimensional "plate-like" carrier pocket anisotropy in the…
Polycrystalline Sb 2 Te 3-x Se x (0.0 < x < 1.0) samples were synthesized by the solid state reaction method. The structural analysis showed that up to the maximal concentration of Se, the samples possess the Rhombohedral crystal symmetry…
Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion.…
We report electrical (angular magneto-resistance, and Hall), thermal (heat capacity) and spectroscopic (Raman, x-ray photo electron, angle resolved photo electron) characterization of bulk Bi2Se3 topological insulator, which is being is…
With high quality topological insulator (TI) Bi2Se3 thin films, we report thickness-independent transport properties over wide thickness ranges. Conductance remained nominally constant as the sample thickness changed from 256 to ~8 QL (QL:…
Nonlinear Hall effect (NLHE) offers a novel means of uncovering symmetry and topological properties in quantum materials, holding promise for exotic (opto)electronic applications such as microwave rectification and THz detection. The…
The carrier type and density in Bi2Se3 single crystals are systematically tuned by introducing a calcium (Ca) dopant. A carrier density of ~1x1017 cm-3 which corresponds to ~25 meV in the Fermi energy is obtained in both n- and p-type…
Since the successful synthesis of the MoSSe monolayer, which violated the out-of-plane mirror symmetry of TMDs monolayers, considerable and systematic research has been conducted on Janus monolayer materials. By systematically analyzing the…
We present an analysis of bulk and surface electronic structures of thallium based ternary III-V-VI$_2$ series of compounds TlMQ$_2$, where M=Bi or Sb and Q=S, Se or Te, using the ab initio density functional theory framework. Based on…