相关论文: Exploring Chalcogen Influence on Sc2BeX4 (X = S, S…

On the basis of density functional theory (DFT) calculations thermoelectric properties are derived for Sb-doped skutterudites MPt$_4$Ge$_{12-x}$Sb$_x$ with M=Ba,La,Th. It is predicted that the originally very small absolute values of…

Optical and Hall-effect measurements have been performed on single crystals of Pb$_{0.77}$Sn$_{0.23}$Se, a IV-VI mixed chalcogenide. The temperature dependent (10--300 K) reflectance was measured over 40--7000 cm$^{-1}$ (5--870 meV) with an…

The in-plane optical properties of the inhomogeneous iron-chalcogenide superconductor K_{0.8}Fe_{2-y}Se_2 with a critical temperature Tc = 31 K have been modeled in the normal state using the Bruggeman effective medium approximation for…

Recent technical and commercial successes of existing thin film solar cell technologies motivates exploration of next-generation photovoltaic (PV) absorber materials. Of particular scientific interest are compounds like CuSbSe$_2$, which do…

Based on first-principles calculations, we have investigated the structural stability, electronic structures, and thermal properties of the monolayer XSi2N4 (X= Ti, Mo, W) and their lateral (LH) and vertical heterostructures (VH). We find…

We theoretically investigate the electronic and optical properties of semiconductor Cu3PSe4. We also report diffuse reflectance spectroscopy measurements for Cu3PSe4 and Cu3PS4, which indicate a band gap of 1.40 eV for the former.Hybrid…

Thermoelectric materials are of great interest for heat energy harvesting applications. One such promising material is TlGaSe$_{2}$, a p-type semiconducting ternary chalcogenide. Recent reports show it can be processed as a thin film,…

Pnictogen chalcohalides (MChX, M = Bi, Sb; Ch = S, Se; X = I, Br) represent an emerging class of nontoxic photovoltaic absorbers, valued for their favorable synthesis conditions and excellent optoelectronic properties. Despite their…

It was generally assumed that weak van der Waals interactions exist between neighboring layers in the two-dimensional group-IV chalcogenides. Using PbSe as a prototypal example, however, we find additional strong coupling between the Pb-Pb…

Although SbSe2-based layered compounds have been predicted to be high-performance thermoelectric materials and topological materials, most of these compounds obtained experimentally have been insulators so far. Here, we present the effect…

The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised…

Fe K-edge and Se K-edge x-ray absorption near edge structure (XANES) measurements are used to study FeSe$_{1-x}$Te$_{x}$ electronic structure of chalcogenides. An intense Fe K-edge pre-edge peak due to Fe 1s$\to$3d (and admixed Se/Te $p$…

The quest for environmentally benign and stable optoelectronic materials has intensified, and chalcogenide perovskites (CPs) have emerged as promising candidates owing to their non-toxic composition, stability, small bandgaps, large…

First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity with temperature, and are thermodynamically stable at elevated…

We report the structural, mechanical, electronic, optical, thermoelectric properties and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds. All the investigations were…

The potential of Fe2TiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet grounded experimentally, due to the difficulty of obtaining reproducible, homogeneous, phase pure and defect free…

The p-type semiconductor Cu3PSe4 has recently been established to have a direct bandgap of 1.4 eV and an optical absorption spectrum similar to GaAs [Applied Physics Letters, 99, 181903 (2011)], suggesting a possible application as a solar…

By using the semi-wet synthesis method, lead-free ferroelectric materials Ba0.9Sr0.1Ti1-xSnxO3 with x = 0, 0.02, 0.05, and 0.10 (abbreviated as BSTS) were prepared and their structural, electric and electrocaloric properties were…

Polycrystalline Sb 2 Te 3-x Se x (0.0 < x < 1.0) samples were synthesized by the solid state reaction method. The structural analysis showed that up to the maximal concentration of Se, the samples possess the Rhombohedral crystal symmetry…

Transition-metal chalcogenides host various phases of matter, such as charge-density wave (CDW), superconductors, and topological insulators or semimetals. Superconductivity and its competition with CDW in low-dimensional compounds have…