Related papers: High Thermoelectric Performance in Two-Dimensional…
Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…
At least four two- or quasi-one- dimensional allotropes and a mixture of them were theoretically predicted or experimentally observed for low-dimensional Te, namely the {\alpha}, \b{eta}, {\gamma}, {\delta} and chiral-{\alpha}+{\delta}…
Discovery and design of two-dimensional (2D) materials with suitable band gaps and high carrier mobility is of vital importance for photonics, optoelectronics, and high-speed electronics. In this work, based on first principles calculations…
Few-layer selenium and tellurium films have been recently prepared, and they provide a new platform to explore novel properties of two-dimensional (2D) elemental materials. In this work, we have performed a systematic first-principles study…
Recently synthesized novel phase of germanium selenide ({\gamma}-GeSe) adopts a hexagonal lattice and a surprisingly high conductivity than graphite. This triggers great interests in exploring its potential for thermoelectric applications.…
Recently, $\mathrm{BaSn_2}$ is predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulator has a close connection to thermoelectric material, such as $\mathrm{Bi_2Te_3}$…
Tin-chalcogenides SnX (X = Te, Se and S) have been arousing research interest due to their thermoelectric physical properties. The two-dimensional (2D) counterparts, which are expected to enhance the property, nevertheless, have not been…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
Combined with first-principles calculations and semiclassical Boltzmann transport theory, Janus {\alpha}-STe2 and {\alpha}-SeTe2 monolayers are investigated systematically. Janus {\alpha}-STe2 and {\alpha}-SeTe2 monolayers are indirect…
Searching for novel two-dimensional (2D) materials is crucial for the development of the next generation technologies such as electronics, optoelectronics, electrochemistry and biomedicine. In this work, we designed a series of 2D materials…
The electronic structure and thermoelectric properties of ZrRuTe-based Half-Heusler compounds are studied using density functional theory (DFT) and Boltzmann transport formalism. Based on rigorous computations of electron relaxation time…
Atomically thin transitional metal ditellurides like WTe2 and MoTe2 have triggered tremendous research interests because of their intrinsic nontrivial band structure. They are also predicted to be 2D topological insulators and type-II Weyl…
Monolayer Tellurium (Te) or tellurene has been suggested by a recent theory as a new two-dimensional (2D) system with great electronic and optoelectronic promises. Here we present an experimental study of epitaxial Te deposited on highly…
2D Ferroelectricity with switchable electric polarization has drawn widespread attention in condensed matter physics due to its crucial applications in non-volatile memory and ferroelectric spin devices. Despite recent progress in 2D…
Tin chalcogenides (SnS, SnSe, and SnTe) are found to have improved thermoelectric properties upon the reduction of their dimensionality. Here we found the tilted AA + s stacked two-dimensional (2D) SnTe bilayer as the most stable phase…
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…
By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different…
Two-dimensional (2D) transition metal dinitride (HfN2) has been studied for their optoelectronic, piezoelectric, and thermoelectric properties. Both monolayer and bilayer of HfN2 were studied using density functional theory (DFT) and…
The lattice thermal conductivity and thermal transport properties of 2D $\alpha$-selenene are investigated based on the first-principles calculations. The isotropic in-plane thermal conductivity is as low as 3.04 W m$^{-1}$ K$^{-1}$ at room…
A two dimensional (2D) Group-VI Te monolayer, tellurene, is predicted by using the first-principles calculations, which consists of planner four-membered and chair-like six-membered rings arranged alternately in a 2D lattice. The phonon…