Related papers: Mixing thermodynamics and photocatalytic propertie…
The band alignment in ZnO/GaN and related heterostructures are crucial for the uses in solar harvesting technology. Here, we report our density functional calculations of the band alignment and optical properties of ZnO/GaN and…
ZnO/GaN alloys exhibit exceptional photocatalyst applications owing to the flexibly tunable band gaps that cover a wide range of the solar spectrum, and thus have attracted extensive attentions over the past few years. In this study,…
With photoelectrochemical water splitting being one of the most promising approaches for clean energy production and storage, the search for efficient photoelectrode materials is greater than ever. Gallium phosphide (GaP) is a…
Here, the structural, electronic and optical properties of the GaP1-xSbx/Si tandem materials association are determined in view of its use for solar water splitting applications. The GaPSb crystalline layer is grown on Si by Molecular Beam…
A novel method for the direct correlation at the nanoscale of structural and optical properties of single GaAs nanowires is reported. Nanowires consisting of 100% wurtzite and nanowires presenting zinc-blende/wurtzite polytypism are…
Combining experimental and theoretical tools, we report that Zn vacanciesplay an important role in the electronic and optical responses of ZnS sphalerite. The defective surface of ZnS (001) single crystal prepared in ultra-highvacuum…
The improved photocatalytic water splitting using 2D materials has technological importance for economically viable renewable energy. The present study focuses on the effect of uniaxial, biaxial, and vertical strain on the energy gap and…
The dilute-nitride ternary compound GaP$_{1-x}$N$_{x}$ is highly attractive to monolithically integrate pseudomorphic red light-emitting devices and photovoltaic cells with the standard Si technology because it is lattice matched to Si with…
The ternary nitride CaZn2N2, composed only of earth-abundant elements, is a novel semiconductor with a band gap of 1.8 eV. First-principles calculations predict that continuous Mg substitution at the Zn site will change the optical band gap…
Traditionally, advancements in semiconductor devices have been driven by lattice-matched heterojunctions with tailored band alignments through heteroepitaxy techniques. However, there is significant interest in expanding the capabilities of…
For the transition into a sustainable mode of energy usage, it is important to develop photovoltaic materials that exhibit better solar-to-electricity conversion efficiencies, a direct optimal band gap, and made of non-toxic, earth abundant…
Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…
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…
The development of tandem photovoltaics and photoelectrochemical solar cells requires new absorber materials with band gaps in the range of ~1.5-2.3 eV, for use in the top cell paired with a narrower-gap bottom cell. An outstanding…
Recent \textit{ab initio} calculations predict 1D dispersive electronic bands confined to the atomic scale cores of dislocations in the wide bandgap (3.84 eV) semiconductor ZnS. We test these predictions by correlating sub-bandgap optical…
InGaN light-emitting diodes (LEDs) are more efficient and cost effective than incandescent and fluorescent lighting, but lattice mismatch limits the thickness of InGaN layers that can be grown on GaN without performance-degrading…
Zinc sulphide (ZnS) is a non-toxic, wide-bandgap II-VI semiconductor with well-established optoelectronic properties. This work presents a systematic, concentration-dependent comparison of PEG and PVP across two scalable aqueous routes,…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
Zinc sulfide is a wide bandgap semiconductor which crystallizes in either the wurtzite modification (a-ZnS), the zincblende modification (b-ZnS) or as one of several similar tetrahedrally coordinated polytypes. In this work, we report a…
In this paper, the structural, electronic and magnetic properties of Zinc-blende Ga1-xVxSb compounds, with x from dilute doping situation to extreme doping limiting, were systematically investigated by first-principles calculations. V atoms…