Related papers: Strong interlayer coupling in two-dimensional PbSe…
A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition metal dichalcogenides possess high power factors, high lattice thermal…
When two planar atomic membranes are placed within the van der Waals distance, the charge and heat transport across the interface are coupled by the rules of momentum conservation and structural commensurability, leading to outstanding…
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…
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…
Twisted bilayer graphene provides a new two-dimensional platform for studying electron interaction phenomena and flat band properties such as correlated insulator transition, superconductivity and ferromagnetism at certain magic angles.…
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…
The electronic and phonon transport properties of graphene-like boron phosphide (BP), boron arsenide (BAs), and boron antimonide (BSb) monolayers are investigated using first-principles calculations and Boltzmann theory. By considering both…
Besides its predicted promising high electron mobilities at room temperature, PtSe2 bandgap sensitively depends on the number of monolayers combined by van der Waals interaction according to our calculations. We understand this by using…
In their article, Zhang et al. [Phys. Rev. B 86, 024516 (2012)] present a remarkable result for A$_x$(S)$_y$TiNCl compounds ($\alpha$-phase TiNCl partially intercalated with alkali A and optionally co-intercalated molecular species S),…
Transition metal dichalcogenides (TMDC) are a rich family of two-dimensional materials displaying a multitude of different quantum ground states. In particular, d$^3$ TMDCs are paradigmatic materials hosting a variety of symmetry broken…
We predict a new family of robust two-dimensional (2D) topological insulators in van der Waals heterostructures comprising graphene and chalcogenides BiTeX (X=Cl, Br and I). The layered structures of both constituent materials produce a…
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…
High thermoelectric properties are associated with the phonon-glass electron-crystal paradigm. Conventional wisdom suggests that the optimal bandgap of semiconductor to achieve the largest power factor should be between 6 and 10 kbT. To…
We have discovered superconductivity in the two-layer semiconducting monochalcogenide heterostrutures PbTe/PbS, PbTe/PbSe and PbTe/YbS. By comparing data from two-layer samples with data from single monochalcogenide films we conclude that…
Superconductivity at the interface of a heterostructure confined to nanometer-sized scale offers unique opportunities to study the exotic physics of two-dimensional superconductivity. The realization of superconductivity at the interface…
Group-IV monochalcogenides have recently shown great potential for their thermoelectric, ferroelectric, and other intriguing properties. The electrical properties of group-IV monochalcogenides exhibit a strong dependence on the chalcogen…
Using first-principles calculations and Boltzmann theory, we explore the feasibility to maximize the thermoelectric figure of merit (ZT) of topological insulator Bi2Te3 films in the few-quintuple layer regime. We discover that the delicate…
One novel family of two-dimensional IV-V compounds have been proposed, whose dynamical stabilities and electronic properties have been systematically investigated using the density functional theory. Extending from our previous work, two…
Two-dimensional thermoelectric materials with a figure of merit $ZT$, which is greater than 2.0 at room temperature, would be highly desirable in energy conversion since the efficiency is competitive to conventional energy conversion…
Half-Heusler compounds usually exhibit relatively higher lattice thermal conductivity that is undesirable for thermoelectric applications. Here we demonstrate by first-principles calculations and Boltzmann transport theory that the BiBaK…