Electronic structure and magnetothermal properties of two-dimensional ScCl.

Two-dimensional ferromagnetic materials with intrinsic half-metallic properties have strong application advantages in nanoscale spintronics. Herein, density functional theory calculations show that monolayer ScCl is a ferromagnetic metallic material when undoped ( = 0), and the transition from metal to half-metal occurs with the continuous doping of holes. On the contrary, as the concentration of doped electrons increases, the system will exhibit metallic characteristics, which is particularly evident from a variation in spin polarizability.

The thermoelectric properties of CdBr, CdI, and Janus CdBrI monolayers with low lattice thermal conductivity.

The investigation and development of high thermoelectric value materials has become a research hotspot in recent years. In this work, based on the density functional theory on the Perdew-Burke-Ernzerhof (GGA-PBE) level, the thermoelectric properties of transition metal halides CdBr, Janus CdBrI, and CdI monolayers have been systematically investigated using Boltzmann transport theory. The calculation of the electronic band structure shows that these three materials have indirect band gap semiconductor properties.

The coexistence of high piezoelectricity and superior optical absorption in Janus BiXY (X = Te, Se; Y = Te, Se, S) monolayers.

Bismuth chalcogenide and its derivatives have been attracting attention in various fields as semiconductors or topological insulators. Inspired by the high piezoelectric properties of Janus BiTeSeS monolayer and the excellent optical absorption properties of the BiX (X = Te, Se, S) monolayers, we theoretically predicted four new-type two-dimensional (2D) monolayers Janus BiXY (X = Te, Se; Y = Te, Se, S) using the first principles combined with density functional theory (DFT). The thermal, dynamic, and mechanical stabilities of Janus BiXY monolayers were confirmed based on molecular dynamics (AIMD) simulations, phonon dispersion, and elastic constants calculations.

Equibiaxial strain regulates the electronic structure and mechanical, piezoelectric, and thermal transport properties of the 2H-phase monolayers CrX (X = S, Se, Te).

A superior piezoelectric coefficient and diminutive lattice thermal conductivity are advantageous for the application of a two-dimensional semiconductor in piezoelectric and thermoelectric devices, whereas an imperfect piezoelectric coefficient and large lattice thermal conductivity limit the practical application of the material. In this study, we investigate how the equibiaxial strain regulates the electronic structure, and mechanical, piezoelectric, and thermal transport properties. Tensile strain can deduce the bandgap of the monolayer CrX (X = S, Se, Te), whereas compressive strain has an opposite effect.

Janus 2H-MXTe (M = Zr, Hf; X = S, Se) monolayers with outstanding thermoelectric properties and low lattice thermal conductivities.

Two-dimensional (2D) materials have been one of the most popular objects in the research field of thermoelectric (TE) materials and have attracted substantial attention in recent years. Inspired by the synthesized 2H-MoSSe and numerous theoretical studies, we systematically investigated the electronic, thermal, and TE properties of Janus 2H-MXTe (M = Zr and Hf; X = S and Se) monolayers by using first-principles calculations. The phonon dispersion curves and AIMD simulations confirm the thermodynamic stabilities.

Two-dimensional Janus pentagonal MSeTe (M = Ni, Pd, Pt): promising water-splitting photocatalysts and optoelectronic materials.

Inspired by the interesting and novel properties exhibited by Janus transition metal dichalcogenides (TMDs) and two-dimensional pentagonal structures, we here investigated the structural stability, mechanical, electronic, photocatalytic, and optical properties for a class of two-dimensional (2D) pentagonal Janus TMDs, namely penta-MSeTe (M = Ni, Pd, Pt) monolayers, by using density functional theory (DFT) combined with Hubbard's correction (). Our results showed that these monolayers exhibit good structural stability, appropriate band structures for photocatalysts, high visible light absorption, and good photocatalytic applicability. The calculated electronic properties reveal that the penta-MSeTe are semiconductors with a bandgap range of 2.

Hexagonal warping effect in the Janus group-VIA binary monolayers with large Rashba spin splitting and piezoelectricity.

In this paper, the electronic band structure, Rashba effect, hexagonal warping, and piezoelectricity of Janus group-VIA binary monolayers STe, SeTe, and SeTe are investigated based on density functional theory (DFT). Due to the inversion asymmetry and spin-orbit coupling (SOC), the STe, SeTe and SeTe monolayers exhibit large intrinsic Rashba spin splitting (RSS) at the point with the Rashba parameters 0.19 eV Å, 0.

Ferromagnetic vanadium disulfide VS monolayers with high Curie temperature and high spin polarization.

The structural, electronic, and magnetic properties of vanadium disulfide VS monolayers were investigated using first-principles calculations and Monte Carlo (MC) simulations. The results of molecular dynamics simulations and phonon dispersion showed that the VS monolayer has good dynamic and thermodynamic stabilities. Based on the results of the band structure, we also explore the effect of carrier concentrations on the spin gap, spin polarization and the direction of the easy magnetic axis.

A first-principles study on the electronic, piezoelectric, and optical properties and strain-dependent carrier mobility of Janus TiXY (X ≠ Y, X/Y = Cl, Br, I) monolayers.

Janus transition metal dichalcogenide monolayers (TMDs) have attracted wide attention due to their unique physical and chemical properties since the successful synthesis of the MoSSe monolayer. However, the related studies of Janus monolayers of transition metal halides (TMHs) with similar structures have rarely been reported. In this article, we systematically investigate the electronic properties, piezoelectric properties, optical properties, and carrier mobility of new Janus TiXY (X ≠ Y, X/Y = Cl, Br, I) monolayers using first principles calculations for the first time.

Electronic and thermoelectric properties of semiconducting BiSSe and BiSSe monolayers with high optical absorption.

Bismuth telluride (BiTe) and its derivatives are often focused on as thermoelectric materials around room temperature. In this work, we theoretically predicted two new types of BiTe-based two-dimensional materials BiSSe and BiSSe using density functional theory (DFT) combined with Boltzmann transport theory. The thermal, dynamic, and mechanical stabilities of BiSSe and BiSSe monolayers are confirmed using molecular dynamics (AIMD) simulations, phonon dispersion, and elastic constant calculations.

Electronic and transport properties of semimetal ZrBeSi crystal: a first-principles study.

In recent years, semimetals have aroused people's research interest. Here, we systematically study phonon and electronic transport properties of the ZrBeSi with semimetal character by using the first-principles calculations together with the Boltzmann transport theory. Calculated lattice thermal conductivities of the ZrBeSi alongandaxes are 31.

An study of two-dimensional anisotropic monolayers ScXY (X = S and Se; Y = Cl and Br) for photocatalytic water splitting applications with high carrier mobilities.

Recently, metal oxyhalides have been broadly studied due to their hierarchical structures and promising functionalities. Herein, a thorough study of newly modeled monolayers ScXY (X = S and Se; Y = Cl and Br), a class of derivates of ScOBr monolayers, was conducted using first-principles calculations. We theoretically confirm that these ScXY monolayers are mechanically, dynamically, and thermally stable.

Biaxial Tensile Strain-Induced Enhancement of Thermoelectric Efficiency of -Phase SeTe and SeTe Monolayers.

Thermoelectric (TE) materials can convert waste heat into electrical energy, which has attracted great interest in recent years. In this paper, the effect of biaxial-tensile strain on the electronic properties, lattice thermal conductivity, and thermoelectric performance of -phase SeTe and SeTe monolayers are calculated based on density-functional theory and the semiclassical Boltzmann theory. The calculated results show that the tensile strain reduces the bandgap because the bond length between atoms enlarges.

Novel thermoelectric performance of 2D 1T- SeTe and SeTewith ultralow lattice thermal conductivity but high carrier mobility.

The design and search for efficient thermoelectric materials that can directly convert waste heat into electricity have been of great interest in recent years since they have practical applications in overcoming the challenges of global warming and the energy crisis. In this work, two new two-dimensional 1T-phase group-VI binary compounds SeTe and SeTewith outstanding thermoelectric performances are predicted using first-principles calculations combined with Boltzmann transport theory. The dynamic stability is confirmed based on phonon dispersion.

Multishock to Quasi-Isentropic Compression of Dense Gaseous Deuterium-Helium Mixtures up to 120 GPa: Probing the Sound Velocities Relevant to Planetary Interiors.

Shock reverberation compression experiments on dense gaseous deuterium-helium mixtures are carried out to provide thermodynamic parameters relevant to the conditions in planetary interiors. The multishock pressures are determined up to 120 GPa and reshock temperatures to 7400 K. Furthermore, the unique compression path from shock-adiabatic to quasi-isentropic compressions enables a direct estimation of the high-pressure sound velocities in the unexplored range of 50-120 GPa.

Anisotropic Thermoelectric Materials: Pentagonal PtM (M = S, Se, Te).

We here report a new pentagonal network structure of the PtM (M = S, Se, Te) monolayers with the 2/ (no. 14) space group. The electronic structure and thermoelectric properties of the pentagonal PtM monolayers are calculated through the VASP and BoltzTraP codes.

Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study.

The particle swarm optimization algorithm and density functional theory (DFT) are extensively performed to determine the structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) in the pressure range of 0 to 100 GPa. Two novel high-pressure structures of LaP and LaAs are first reported here. It is found that LaX (X = P, As) undergo a phase transition from NaCl-type structure (3) to CsCl-type structure (4/) at 19.

Anisotropic lattice thermal conductivity in topological semimetal ZrGe(S, Se, Te): a first-principles study.

Topological semimetals have attracted significant attentions owing to their potential applications in numerous fields such as low-power electron devices and quantum computation, which are closely related to their thermal transport properties. In this work, the phonon transport properties of topological Dirac nodal-line semimetals ZrGe(= S, Se, Te) with the PbClF-type structures are systematically studied using the first-principles calculations combined with the Boltzmann transport theory. The obtained lattice thermal conductivities show an obvious anisotropy, which is caused by the layer structures of ZrGe(= S, Se, Te).

Exosomal CLIC1 released by CLL promotes HUVECs angiogenesis by regulating ITGβ1-MAPK/ERK axis.

Accumulating evidences have suggested that exosomes are closely associated with tumor progression by affecting cell-cell communication. Here, we aimed to investigate the roles and regulatory mechanism of exosomes released from chronic lymphocytic leukemia (CLL). The expression levels of genes and proteins in cells and exosomes were examined by quantitative real-time PCR and Western blotting, respectively.

Anisotropic thermoelectric properties of Weyl semimetal NbX (X = P and As): a potential thermoelectric material.

Weyl semimetal, a newly developed thermoelectric material, has aroused much interest due to its extraordinary transport properties. In this work, the thermoelectric transport properties of NbX (X = P and As), a prototypical Weyl semimetal, are investigated using the first-principles calculations together with Boltzmann transport theory. The calculated room-temperature lattice thermal conductivities along the a and c directions are 2.