Related papers: Potential 2D thermoelectric materials ATeI (A=Sb a…
Establishing strong electron-correlations not only shed lights on overcoming the trade-off limitations for optimizing thermoelectric materials, but can also introduce new functionalities that extend the vision of conventional thermoelectric…
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…
Recently SnSe compound was reported to have a peak thermoelectric figure-5 of-merit (ZT) of 2.62 at 923 K, but the ZT values at temperatures below 750 K are relatively low. In this work, the electronic structures of SnSe are calculated…
The group IV-VI compound SnSe, with an orthorhombic lattice structure, has recently attracted particular interest due to its unexpectedly low thermal conductivity and high power factor, showing great promise for thermoelectric applications.…
Recent studies indicated the interesting metal-to-semiconductor transition when layered bulk GeP3 and SnP3 are restricted to the monolayer or bilayer, and SnP3 monolayer has been predicted to possess high carrier mobility and promising…
The expanded phthalocyanine (EPc) single-layer sheets with double transition metals (labeled as TM2EPc, TM = Sc-Zn) are predicted to be a new class of two-dimensional (2D) metal-organic materials with a series of favorable functional…
Topological insulator (TI) represents an unconventional quantum phase of matter with insulating bulk bandgap and metallic surface states. Recent theoretical calculations and photoemission spectroscopy measurements show that Group V-VI…
Superlattice-like phase change memory (SL-PCM) promises lower switching current than conventional PCM based on Ge2Sb2Te5 (GST). However, a fundamental understanding of SL-PCM requires detailed characterization of the interfaces within such…
We systematically study the structures and electrical transport properties of a series of Sn-doped indium oxide (ITO) films with thickness $t$ ranging from $\sim$5 to $\sim$53\,nm. Scanning electron microscopy and x-ray diffraction results…
Compounds of Sn, such as SnSe and SnS, exhibit novel phonon characteristics and low thermal conductivity, making them emerging star materials in the thermoelectric family. In this work, through the Boltzmann transport equation scheme and…
In this first-principles study, we investigated the thermoelectric properties of the full-Heusler compound CsK$_2$Sb at different compressive strains. This material exhibits a valence band structure with significant effective mass…
Two-dimensional (2D) transition metal di-chalcogenide layers with high electrical conductivity and spin-orbit coupling (SOC) can find huge potential in spintronic devices. With limited success of 2D spin Hall material development, we…
We describe high-Tc superconductivity in layered materials within a BCS theory as a BEC of massless-like Cooper pairons satisfying a linear dispersion relation, and propagating within quasi-2D layers of finite width defined by the charge…
The lattice thermal conductivity ($\kappa_{\rm L}$) of PbTiO$_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed $\kappa_{\rm L}$ is remarkably low, nearly…
Thermoelectric materials, enabling the directing conversion between heat and electricity, are one of the promising candidates for overcoming environmental pollution and the upcoming energy shortage caused by the over-consumption of fossil…
We have fabricated a variety of novel molecular tunnel junctions based on self-assembled-monolayers (SAM) of two-component solid-state mixtures of molecular wires (1,4 methane benzene-dithiol; Me-BDT with two thiol anchoring groups), and…
In this work, both thermal and electrical transport properties of diamond$-$cubic Si (Si$-$I) and metastable R8 phase of Si (Si$-$XII) are comparatively studied by using first$-$principles calculations combined with Boltzmann transport…
We systematically investigated the phonon and electron transport properties of monolayer InSe and its Janus derivatives including monolayer In2SSe and In2SeTe by first-principles calculations. The breaking of mirror symmetry produce a…
Two dimensional electron gases (2DEGs) at a oxide heterostructures are attracting considerable attention, as these might substitute conventional semiconductors for novel electronic devices [1]. Here we present a minimal set-up for such a…
The recently discovered ATi$_3$Bi$_5$ (A=Cs, Rb) exhibit intriguing quantum phenomena including superconductivity, electronic nematicity, and abundant topological states, which provide promising platforms for studying kagome…