Related papers: Bandgap engineering of Cd1-xSrxO
Halide double perovskites have gained significant attention, owing to their composition of low-toxicity elements, stability in air and long charge-carrier lifetimes. However, most double perovskites, including Cs2AgBiBr6, have wide…
Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…
We have performed a comprehensive first-principles study of the electronic and magnetic properties of two-dimensional (2D) transition-metal dichalcogenide (TMD) heterobilayers MX2/MoS2 (M = Mo, Cr, W, Fe, V; X = S, Se). For M = Mo, Cr, W;…
Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $\Gamma$ points for the 2D material hexagonal boron arsenide (h-BAs)…
Vertically stacked two-dimensional (2D) graphene-based van der Waals (vdW) heterostructures have emerged as the technological materials for electronic and optoelectronic device applications. In this regard, for the first time, we…
An optical "pseudogap" is usually assumed to open at low T in the "anomalous Drude" absorption, which models the optical conductivity sigma(omega) (proportional to omega-1) of HCTS by a linewidth Gamma (on the order of 1000 cm-1) varying…
Pressure-induced emission enhancement and bandgap narrowing in vacancy-ordered halide double perovskite $Cs_2TeBr_6$ are extensively investigated through photoluminescence and absorption experiments. The below bandgap broad emission is…
The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO…
Tuning the opto-electronic properties through alloying is essential for semiconductor technology. Currently, mostly isovalent and isostructural alloys are used (e.g., group-IV and III-V), but a vast and unexplored space of novel functional…
We have performed x-ray absorption spectroscopy (XAS) and x-ray photoemission spectroscopy (XPS) studies of single crystal Ba_{1-x}K_{x}BiO_{3} (BKBO) covering the whole composition range $0 \leq x \leq 0.60$. Several features in the oxygen…
Scanning tunneling spectroscopy was performed on c-axis Y{1-x}Ca{x}Ba2Cu3O{7-delta} thin films for x= 0, 0.05, 0.15 and 0.20 at 4.2K. The measured spectra show main-gap, sub-gap and satellite features which scale similarly in energy versus…
The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on…
C60 and C60 based molecules are efficient acceptor and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initiomethods, those of solid C60, specifically its optical…
Unlike cubic GeSn, which requires a high Sn concentration to undergo an indirect-to-direct bandgap transition, lonsdaleite (2H) germanium is an intrinsic direct-gap semiconductor. We employ first-principles density functional theory to…
In atomically thin transition metal dichalcogenide semiconductors, there is a crossover from indirect to direct bandgap as the thickness drops to one monolayer, which comes with a fast increase of the photoluminescence signal. Here, we show…
Opticcal conductivity spectra $\sigma_1(\omega)$ of Nd2-xCexCuO4 thin films, measured by the reflectance-transmittance method (R-T method) which has been proposed to investigate far-infrared spectroscopy, are investigated based on the…
Solid solubility (SS) is one of the most important features of alloys, which is usually difficult to be largely tuned in the entire alloy concentrations by external approaches. Some alloys that were supposed to have promising physical…
The locally self-consistent real space multiple scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2x2)O/Cu(001) system, as a function of $d_{O-Cu1}$ -- the height of oxygen above the…
Structural and electronic properties of zinc blende TlxIn(1-x)N alloy have been evaluated from first principles. The band structures have been obtained within the density functional theory (DFT), the modified Becke-Johnson (MBJLDA) approach…
A density functional theory study of the structural and electronic properties and relative stability of narrow SP3 silicon nanotubes of different growth orientations is presented. All nanotubes studied and their corresponding wire…