Related papers: Electronic structure, linear, nonlinear optical su…
Electronic and optical properties of semiconducting FeSe2 polymorphs (marcasite and pyrite) were evaluated using density functional theory with norm-conserving pseudopotential. Marcasite and pyrite of FeSe2 show indirect band gaps of 0.86…
Metal intercalation into layered topological insulator materials such as the binary chalcogenide Bi2X3 (X=Te or Se) has yielded novel two-dimensional electron-gas physics, phase transitions to superconductivity, as well as interesting…
Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the valence band maximum is mainly due to the 4d…
The electronic structure of Na2Ti2Sb2O, a parent compound of the newly discovered titanium-based oxypnictide superconductors, is studied by photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES). The…
We study the electronic structure of the ferromagnetic spinel $\mathrm{Hg}\mathrm{Cr}_2\mathrm{Se}_4$ by soft-x-ray angle-resolved photoemission spectroscopy (SX-ARPES) and first-principles calculations. While a theoretical study has…
Crystal phase semiconductor heterostructures allow for electron confinement without uncertainties caused by chemical intermixing found in material heterostructures and are candidates for next generation optoelectronics devices ranging from…
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…
We have used angle resolved photoemission spectroscopy to investigate the band structure of ReS$_2$, a transition-metal dichalcogenide semiconductor with a distorted 1T crystal structure. We find a large number of narrow valence bands,…
While non-nitride III-V semiconductors typically have a zincblende structure, they may also form wurtzite crystals under pressure or when grown as nanowhiskers. This makes electronic structure calculation difficult since the band structures…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
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…
Due to the strong quantum confinement effect, few-layer {\gamma}-InSe exhibits a layer-dependent bandgap, spanning the visible and near infrared regions, and thus recently draws tremendous attention. As a two-dimensional material, the…
In contrast to lead-based perovskites, double perovskites have attracted considerable interest due to their ability to modulate photovoltaic properties and high stability through elemental control. However, most double perovskites are…
In order to explain the reason that all the sythesised \ce{AX2MQ6} chalcogenides compounds are phase-matching while isomorphic chalcogenides compounds \ce{AX4M5Q12} are not phase-matched materials. The linear optical property birefringence…
There are few known semiconductors exhibiting both strong optical response and large dielectric polarizability. Inorganic materials with large dielectric polarizability tend to be wide-band gap complex oxides. Semiconductors with strong…
In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…
We present a first-principles density functional theory study of the structural, electronic, optical, and thermoelectric properties of Sc2BeX4 (X = S, Se) chalcogenides for energy applications. Both compounds are dynamically and…
Single-layer TaS$_2$ is epitaxially grown on Au(111) substrates. The resulting two-dimensional crystals adopt the 1H polymorph. The electronic structure is determined by angle-resolved photoemission spectroscopy and found to be in excellent…
We utilized high-energy-resolution resonant inelastic X-ray scattering (RIXS) at both the Ta and Ni $L_3$-edges to map out element-specific particle-hole excitations in Ta$_2$NiSe$_5$ across the phase transition. Our results reveal a…
First principles FLAPW-GGA method was used for the comparative study of the structural and electronic properties of three related tetragonal ThCr2Si2-type phases KFe2Ch2, where Ch are S, Se, and Te. The main trends in electronic bands,…