相关论文: Newly synthesized Ti5Al2C3: Electronic and optical…
Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized gradient approximation (GGA). We calculate their elastic…
We report a combined experimental and computational study of the optical properties of individual silicon telluride (Si2Te3) nanoplates. The p-type semiconductor Si2Te3 has a unique layered crystal structure with hexagonal closed-packed Te…
Layered narrow band gap semiconductor Bi2Se3 is composed of heavy elements with strong spin-orbital coupling (SOC), which has been identified both as a good candidate of thermoelectric material of high thermoelectric figure-of-merit (ZT)…
Thermoelectric materials create an electric potential when subject to a temperature gradient and vice versa hence they can be used to harvest waste heat into electricity and in thermal management applications. However, finding highly…
Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…
Topological insulators (TIs) constitute a new class of materials with unique properties resulting from the relativistic-like character and topological protection of their surface states. Theory predicts these to exhibit a rich variety of…
Recently, a new carbon 3D carbon allotrope named pentadiamond was proposed. Pentadiamond is composed of carbon atoms in mixed sp$^2$ and sp$^3$-like hybridization. In this work, we have carried out a detailed investigation of the electronic…
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…
Novel optical elements containing semitransparent wavelike films embedded into the bulk of transparent material, which form a reflection image without transmitted light distortion, are studied. The dynamic theory of light diffraction by a…
Here, we present a theoretical study in the context of photovoltaic (PV) and thermoelectric (TE) applications of ScAgC. The electronic, optical, and thermoelectric properties have been investigated systematically using density functional…
We synthesized crystalline films of neodymium nickel oxide (NdNiO3), a perovskite quantum material, switched the films from a metal phase (intrinsic) into an insulator phase (electron-doped) by field-driven lithium-ion intercalation, and…
We study the electronic structure of Ta2NiSe5 in its low-temperature semiconducting phase, using resonant inelastic x-ray scattering (RIXS) at the Ta L3 edge. We also investigate the electronic properties of Ta2NiSe5 within the…
Here we report the structural, elastic, bonding, thermo-mechanical, optoelectronic and superconducting state properties of recently discovered XIr3 (X = La, Th) superconductors utilizing the density functional theory (DFT). The elastic,…
Introducing an isolated intermediate band (IB) into a wide band gap semiconductor can potentially improve the optical absorption of the material beyond the Shockley-Queisser limitation for solar cells. Here, we present a systematic study of…
In pursuit of an all-inorganic non-toxic perovskite solar cell (PSC) with enhanced performance, we have investigated the rhombohedral phase of the germanium-based rubidium halide perovskites RbGeX$_3$ (X = Cl, Br, I). The structural…
We use high resolution angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) to investigate the electronic structure of trigonal phase ${\rm PtBi_2}$ (t-${\rm PtBi_2}$), a proposed Weyl semimetal that is…
The in-plane complex optical properties of the iron-chalcogenide superconductor FeTe0.55Se0.45 have been determined above and below the critical temperature Tc = 14 K. At room temperature the conductivity is described by a…
Surface anti-reflectance and passivation properties of the Al2O3 films deposited on crystalline Si substrates by atomic layer deposition are investigated. Textured Si with 100 nm Al2O3 shows a very low average reflectance of ~2.8 %. Both…
We present absorption coefficient {\alpha}({\omega}), transverse dielectric function {\epsilon}({\omega}), optical conductivity {\sigma}({\omega}), and reflectance R({\omega}) calculated for an emeraldine salt conducting polymer in its…
Three dimensional (3D) topological Dirac materials are under intensive study recently. The layered compound ZrTe$_5$ has been suggested to be one of them by transport and ARPES experiments. Here, we perform infrared reflectivity measurement…