相关论文: Potential 2D thermoelectric materials ATeI (A=Sb a…
Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…
We investigated the chemical pressure effects on structural and electronic properties of SnTe-based material using partial substitution of Sn by Ag0.5Bi0.5, which results in lattice shrinkage. For Sn1-2x(AgBi)xTe, single-phase…
Recently, $\beta$-Te (atomically 2D tellurium) with rectangular crystal structure has been synthesized successfully on highly oriented pyrolytic graphite substrates by using molecular beam epitaxy. It has been found possessing remarkable…
SnSe monolayers experience a temperature induced two-dimensional Pnm2$_1 \to$ P4/nmm structural transformation precipitated by the softening of vibrational modes. The standard theoretical treatment of thermoelectricity---which relies on a…
The quest for thermoelectric materials with high figures of merit is an ongoing and significant area of research. In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory…
The thermoelectric properties of two typical SiGe nanotubes are investigated using a combination of density functional theory, Boltzmann transport theory, and molecular dynamics simulations. Unlike carbon nanotubes, these SiGe nanotubes…
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…
Two-dimensional ferroelectric materials are beneficial for power-efficient memory devices and transistor applications. Here, we predict out-of-plane ferroelectricity in a new family of buckled metal oxide (MO; M: Ge, Sn, Pb) monolayers with…
Low-field magnetotransport measurements of topological insulators such as Bi$_2$Se$_3$ are important for revealing the nature of topological surface states by quantum corrections to the conductivity, such as weak-antilocalization. Recently,…
We report a combined experimental (C-AFM and SThM) and theoretical (DFT) study of the thermoelectric properties of molecular junctions made of self-assembled monolayers on Au of thiolated benzothieno-benzothiophene (BTBT) and alkylated BTBT…
Polar metals characterized by the simultaneous coexistence of ferroelectric distortions and metallicity have attracted tremendous attention. Developing such materials at low dimensions remains challenging since both conducting electrons and…
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…
Thermoelectric materials enables the harvest of waste heat and directly conversion into electricity. In search of high efficient thermoelectric materials, low thermal conductivity of a material is essential and critical. Here, we have…
This work systematically investigates the potential of the hybrid anion semiconductor AgBiSCl2 for photovoltaic and thermoelectric applications, aiming to provide theoretical guidance for high-performance energy conversion devices.…
The spin polarization induced by the spin Hall effect (SHE) in thin films typically points out of the plane. This is rooted on the specific symmetries of traditionally studied systems, not in a fundamental constraint. Recently, experiments…
Among layered oxygen-containing compounds, BiCuSeO is one of the most promising candidates for thermoelectric applications due to its intrinsically low thermal conductivity and good thermal stability. However, the rather poor electrical…
Topological insulators are novel quantum materials with metallic surface transport, but insulating bulk behavior. Often, topological insulators are dominated by bulk contributions due to defect induced bulk carriers, making it difficult to…
Slack's phonon-glass and electron-crystal concept has been the guiding paradigm for designing new thermoelectric materials. Zintl phases, in principle, have been shown as great contenders of the concept and thereby good thermoelectric…
We theoretically consider temperature and density-dependent electron-phonon interaction induced many-body effects in the two-dimensional (2D) metallic carriers confined on the surface of the 3D topological insulator (e.g. Bi$_2$Se$_3$). We…
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical…