Black Phosphorus (BP) has gained renewed attention due to its singular anisotropic electronic and optical properties that might be exploited for a wide range of technological applications. In this respect, the thermal are particularly important both predict room temperature operation determine thermoelectric potential. From point view, one most spectacular poorly understood phenomena is, indeed, BP temperature-induced band-gap opening: when is increased fundamental increases instead...

Black phosphorus has recently emerged as a new layered crystal that, due to its peculiar and anisotropic crystalline electronic band structures, may have important applications in electronics, optoelectronics photonics. Despite the fact that edges of crystals host range singular properties whose characterization exploitation are utmost importance for device development, black remain poorly characterized. In this work, atomic structure behaviour phonons near different experimentally...

Efficient excitonic solar cells preferably require materials with an optical gap in the near-infrared region and high absorption coefficients. Additionally, it is well-known that heterostructures open possibility of tailoring device properties by taking advantage characteristics individual materials, so new practical applications can arise. Regarding these ingredients, we propose recent synthesized monolayer MoTe2 InN compound seem to favorably fit into this category. We carry out ab initio...

Excitons play a key role in technological applications since they have strong influence on determining the efficiency of photovoltaic devices. Recently, it has been shown that allotropes phosphorus possess an optical band gap can be tuned over wide range values including near-infrared and visible spectra, which would make them promising candidates for optoelectronic applications. In this work we carry out ab initio many-body perturbation theory calculations to study excitonic effects...

Pd-containing alloys are promising materials for catalysis. Yet, the relationship of structure–property performance strongly depends on their chemical composition, which is currently not fully resolved. Herein, we present a physical vapor deposition methodology developing PdxAu1–x with fine control over composition. We establish direct correlations between composition and these materials' structural electronic properties its catalytic activity in an ethanol (EtOH) oxidation reaction. By...

Two-dimensional van der Waals heterostructures are attractive candidates for optoelectronic nanodevice applications. The charge transport process in these systems has been extensively investigated, however the effect of coupling between specific electronic states on transfer is not completely established yet. Here, interfacial (CT) MoS2/graphene/SiO2 heterostructure investigated from static and dynamic points view. Static CT MoS2-graphene interface was elucidated by an intensity quenching,...

A Janus–silicene heterojunction as a potential candidate for solar cell applications.

Recently, atomically well-defined cove-shaped graphene nanoribbons have been obtained using bottom-up synthesis. These an optical gap in the visible range of spectrum which make them candidates for donor materials photovoltaic devices. From atomistic point view, their electronic and properties are not clearly understood. Therefore, this work we carry out ab-initio density functional theory calculations combine with many-body perturbation formalism to study properties. Through comparison...

Group-VI monochalcogenides are attracting a great deal of attention due to their peculiar anisotropic properties. Very recently, it has been suggested that GeS could act as promissory absorbing material with high input-output ratios, which relevant features for designing prospective optoelectronic devices. In this work, we use the ab initio many-body perturbation theory study role electron-phonon coupling on orthorhombic GeS. We identify vibrational modes efficiently couple electronic states...

In this work a simple approach to transform MoS2 from its metallic (1T' semiconductor 2H) character via gold nanoparticle surface decoration of reduced graphene oxide (rGO) nanocomposite is proposed. The possible mechanism phase transformation was investigated using different spectroscopy techniques, and supported by density functional theory theoretical calculations. A mixture the 1T'- 2H-MoS2 phases observed Raman Mo 3d high resolution x-ray photoelectron spectra analysis in MoS2-rGO...

Alloying of metals provides a vast parameter space for tuning material, chemical, and mechanical properties, impacting disciplines ranging from photonics catalysis to aerospace. From an optical point-of-view, pure thin metal films yield enhanced light absorption due their cavity effects. However, ideal metal–semiconductor photodetector requires not only high absorption, but also long hot carrier attenuation lengths in order efficiently collect excited carriers. Here we demonstrate that Ag-Au...

Photoexcited metals can produce highly-energetic hot carriers whose controlled generation and extraction is a promising avenue for technological applications. While carrier dynamics in Au-group have been widely investigated, microscopic description of the photoexcited mid-infrared near-infrared Pt-group range still scarce. Since these materials are used catalysis and, more recently, plasmonic catalysis, their characterization crucial. We employ \emph{ab initio} many-body perturbation theory...

Transition metal dichalcogenides (TMDCs) have garnered significant interest in optoelectronics, owing to their scalability and thickness-dependent electrical optical properties. In particular, thin films of TMDCs can be used photovoltaic devices. this work, we employ ab initio many-body perturbation theory within the G0W0-BSE approach accurately compute optoelectronic properties 2H-TMDCs composed Mo, W, S, Se. Subsequently, evaluate performance, including exciton recombination effects, show...

The realization of nanopores in atom-thick materials may pave the way towards electrical detection single biomolecules a stable and scalable manner. Here we explore potential MoS₂ phases to act as all-electronic DNA sequencing devices.

We theoretically study the plasmon modes in double parallel metallic armchair graphene nanoribbons (AGNRs) separated by a distance ${L}_{b}$. Starting with single doped AGNR at zero temperature, we show dispersion dependence on Fermi wave vector. By evaluating static dielectric function for this ribbon, find that usual logarithmic divergence $q=2{k}_{F}$ is absent. This indicates plasmons AGNRs might be most robust charge-density oscillations occurring quasi-one-dimensional electron systems....

Abstract The propagation of light through a thin film interfaced between two semi-infinite media serves as compelling illustration for elucidating electromagnetic wave interactions with matter at the undergraduate level. Despite its pedagogical significance and diverse technological applications, this model often receives inadequate attention in foundational electromagnetism literature, limiting early student exposure to emblematic concept. In initiative, we present comprehensive analysis...

The optical response of quasi-one-dimensional systems is often dominated by tightly bound excitons that significantly influence their basic electronic properties. Despite importance for device performance, accurately predicting excitonic effects typically requires computationally demanding many-body approaches. Here, we present a simplified model to describe the static macroscopic dielectric function, which depends only on width system and its polarizability per unit length. We show at...

The optical response of layered transition metal dichalcogenides (TMDCs) exhibits remarkable excitonic properties which are important from both fundamental and device application viewpoints. One these phenomena is the observation intralayer/interlayer excitons. While much effort has been done to characterize excitons in monolayer TMDCs their heterostructures, a quite limited number works have addressed exciton spectra bulk counterparts. In this work, we employ

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We theoretically propose a simple model to control the charge-density flux in graphene waveguides produced by either magnetic or electrostatic barriers. carefully study lowest energy guided mode and find unexpected extended states for small reflected angles contributing that might be related superposition of surface bound states. also show possible manipulation charge carrier density, so current flux, simply changing magnetization intensity waveguide width. Our results indicate how reassess...

Materials for applications in solar cells require a combination of features including an appropriate band gap and long relaxation times photoexcited hot carriers. On the basis ab initio many-body perturbation theory, spin–orbit interaction, we investigate photocarrier generation dynamics α-tellurene. We show that electrons are mainly generated near-infrared range, starting at 0.89 eV forming excitons strongly bound, compared to its bulk counterpart, with binding energy 0.31 eV. also explore...