相关论文: Impressive optoelectronic and thermoelectric prope…
A serial of two dimensional titanium and zirconium trichalcogenides nanosheets MX3 (M=Ti, Zr; X=S, Se, Te) are investigated based on first-principles calculations. The evaluated low cleavage energy indicates that stable two dimensional…
Two dimensional materials as electrodes have shown unique advantages such as the infinite planar lengths, broad electrochemical window, and much exposed active sites. In this work, by means of density functional theory computations, we…
Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties. Furthermore,…
Two dimensional materials such as graphene and transition metal dichalcogenides (TMDs) are promising for optical modulation, detection, and light emission since their material properties can be tuned on-demand via electrostatic doping. The…
Due to the absence of interlayer coupling and inversion symmetry, transition metal dichalcogenide (MX$_2$) semiconductor monolayers exhibit novel properties that are distinctly different from their bulk crystals such as direct optical band…
In this paper, we have performed first principles calculations to study optoelectronic, thermodynamic and transport properties of Fe2TiGe using density functional theory (DFT). The semi-classical Boltzmann transport theory is used to…
Very recently, a novel two-dimension (2D) MXene, MoSi$_2$N$_4$, was successfully synthesized with excellent ambient stability, high carrier mobility, and moderate band gap (Science 369, 670, 2020). In this work, the intrinsic lattice…
The emergence of two-dimensional (2D) superconductivity in bulk transition metal dichalcogenides (TMDs) is a fascinating area of research, as their weak interlayer coupling leads to novel superconducting behavior and offers a rich platform…
Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photo-excited carriers and allow voltages…
Tellurium (Te) is an intrinsically p-type doped narrow bandgap semiconductor with excellent electrical conductivity and low thermal conductivity. Bulk trigonal Te has been theoretically predicted and experimentally demonstrated to be an…
In this study, we systematically investigated the structural, mechanical, electronic and optical properties of Sn2Bi monolayer, a sheet experimentally synthesized recently [PRL, 121, 126801 (2018)] which has been hydrogenated (Sn2BiH2) to…
Two-dimensional materials with a proper band gap and high carrier mobility are urgently desired in the field of nanoelectronics. We propose a novel two-dimensional crystal monolayer $\mathrm{TlP_5}$, which is dynamically and…
The recent synthesis of MoSi2N4 material, along with theoretical predictions encompassing the entire family of chemical analogs, has opened up a new array of low-dimensional materials for a diverse range of optoelectronics and photovoltaics…
We develop an analytical model to describe sub-bandgap optical absorption in two-dimensional semiconducting transition metal dichalcogenide (s-TMD) nanoflakes. The material system represents an array of few-layer molybdenum disulfide…
The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and…
Heusler compounds with six valence electrons per atom have attracted interest as thermoelectric materials owing to their semimetallic and semiconducting properties. Here, we theoretically and experimentally investigate electronic transport…
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…
Superconductivity has been first observed in TlNi$_2$Se$_2$ at T$_C$=3.7 K and appears to involve heavy electrons with an effective mass $m^*$=14$\sim$20 $m_b$, as inferred from the normal state electronic specific heat and the upper…
Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D materials reported are smaller than 2.0 eV, which greatly…
Topological insulators are frequently also one of the best known thermoelectric materials. It has been recently discovered that in 3D topological insulators each skew dislocation can host a pair of 1D topological states a helical TLL. We…