Agrivoltaics, integrating photovoltaic systems with crop cultivation, demands semitransparent solar modules to mitigate soil shadowing. Perovskite Solar Cells (PSC) offer competitive efficiency, low fabrication costs, and high transmittance, making them suitable for agrivoltaic applications. However, the impact of PSC light filtering on plant growth transcriptomics remains underexplored. This study investigates viability agronomic implications radicchio seedlings (Cichorium intybus var....

Abstract The electron microscope has been a powerful, highly versatile workhorse in the fields of material and surface science, micro nanotechnology, biology geology, for nearly 80 years. advent two-dimensional materials opens new possibilities realizing an analogy to microscopy solid state. Here we provide perspective view on how (2D) Dirac fermion-based can be realistically implemented operated, using graphene as vacuum chamber ballistic electrons. We use semiclassical simulations propose...

Recent progress in the on-surface synthesis and characterization of nanomaterials is facilitating realization new carbon allotropes, such as nanoporous graphenes, graphynes, 2D π-conjugated polymers. One latest examples biphenylene network (BPN), which was recently fabricated on gold characterized with atomic precision. This gapless organic material presents uncommon metallic conduction, could help develop innovative carbon-based electronics. Here, using first principles calculations quantum...

Hole‐transporting layer‐free mesoporous carbon (mC) architectures represent a printable, low‐cost, and stable solution for the future commercialization of perovskite solar cells (PSCs). CsPbI 3 is attracting attention its inorganic structure, which yields higher structural stability compared to hybrid counterparts allows reversibility photoactive phase. Here photovoltaic performance large‐area (144 mm 2 ) devices infiltrated with :EuCl systematically evaluated, using AVA‐MAPbI mC‐PSCs as...

We show that polar molecules (water, ammonia, and nitrogen dioxide) adsorbed solely at the exposed edges of an encapsulated graphene sheet exhibit ferroelectricity, collectively orienting switching reproducibly between two available states in response to external electric field. This ferroelectric molecular introduces drastic modifications bulk conductivity produces a large ambipolar charge bistability micrometer-size devices. system comprises experimental realization envisioned memory...

Designing platforms to control phase-coherence and interference of electron waves is a cornerstone for future quantum electronics, computing or sensing. Nanoporous graphene (NPG) consisting linked nanoribbons has recently been fabricated using molecular precursors bottom-up assembly [Moreno et al., Science 360, 199 (2018)] opening an avenue controlling the electronic current in two-dimensional material. By simulating transport real-sized NPG samples we predict that injected from tip scanning...

Graphene has proven to host outstanding mesoscopic effects involving massless Dirac quasiparticles travelling ballistically resulting in the current flow exhibiting light-like behaviour. A new branch of 2D electronics inspired by standard principles optics is rapidly evolving, calling for a deeper understanding transport large-scale devices at quantum level. Here we perform calculations based on tight-binding model graphene and non-equilibrium Green's function method include $p-n$ junctions...

Abstract Ultraviolet Nanosecond Laser Annealing (LA) is a powerful tool for both fundamental investigations of ultrafast, nonequilibrium phase-change phenomena and technological applications (e.g., the processing 3D sequentially integrated nano-electronic devices) where strongly confined heating melting desirable. Optimizing LA process along with experimental design challenging, especially when involving complex 3D-nanostructured systems various shapes phases. To this purpose, it essential...

Ultraviolet nanosecond laser annealing (LA) is a powerful tool where strongly confined heating and melting are desirable. In semiconductor technologies the importance of LA increases with increasing complexity proposed integration schemes. Optimizing process along experimental design challenging, especially when complex 3D nanostructured systems various shapes phases involved. Within this context, reliable simulations required for optimizing parameters while reducing number tests. This gives...

We develop a simple and fast procedure that unfolds band structures obtained from supercell calculations which is valid for methods based on the linear combination of atomic orbitals, regardless basis orthogonality. show by appropriately choosing localized set, unfolding formula reduces to product selective sums between expansion coefficients. The approach can be directly applied supercells without creation virtual crystals, while it further simplified when working primitive Brillouin zone....

Bottom-up prepared carbon nanostructures appear as promising platforms for future carbon-based nanoelectronics due to their atomically precise and versatile structure. An important breakthrough is the recent preparation of nanoporous graphene (NPG) an ordered covalent array nanoribbons (GNRs). Within NPG, GNRs may be thought 1D electronic nanochannels through which electrons preferentially move, highlighting NPG's potential nanocircuitry. However, π-conjugated bonds bridging give rise...

We describe a method and its implementation for calculating electronic structure electron transport without approximating the using periodic supercells. This effectively removes spurious images interference effects. Our is based on already established methods readily available in nonequilibrium Green's function formalism allows transport. present examples of nitrogen defect graphene, finite voltage bias point contact to graphene-nanoribbon junction. less costly, terms CPU hours, than...

Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they able to capture the different length-scales involved in device operation, and at same time describe critical parts such as surfaces, defects, interfaces, gates, applied bias, on a atomistic, quantum-chemical level. Here we present multi-scale method which enables calculations currents two-dimensional larger than 100 nm2, where multiple perturbed regions described by density...

Doping graphene by heteroatoms such as nitrogen presents an attractive route to control the position of Fermi level in material. We prepared N-doped on Cu(111) and Ir(111) surfaces via chemical vapor deposition two different molecules. Using scanning tunneling microscopy images a benchmark, we show that dopant atoms can be determined using atomic force microscopy. Specifically, frequency shift--distance curves $\mathrm{\ensuremath{\Delta}}f(z)$ acquired above N atom are significantly from...

We investigate the microstructural evolution of electrochemically deposited poly-crystalline Cu films during subsequent thermal process cycles at mild maximum temperatures, compatible with integration in advanced metallization schemes for electronic device manufacturing. The modifications induced by budget have been characterized different scales (from film-substrate interface to wafer scale) complementary techniques: X-ray Diffraction (XRD), scanning electron microscopy (SEM), atomic force...

The properties of liquid Si–Ge binary systems under melting conditions deviate from those expected by the ideal alloy approximation. Particularly, a nonlinear dependence dielectric functions occurs with reflectivity reaching maximum at 50% Ge content, which is 10% higher than in pure Si or Ge. Using ab initio methodologies, we modeled liquefied alloys, unveiling very high coordination numbers and poor symmetry first shell respect to Ge, related different bonding properties. We simulated...

Several electronic and optoelectronic devices have been proposed in recent years based on vertical heterostructures of two-dimensional (2D) materials. The large number combinations available 2D materials the even larger possible require effective predictive device-simulation methods, to inform accelerate experimental research support interpretation experiments. Here, we propose a computationally physically sound method model electron transport van der Waals heterostructures, multiscale...

Abstract During the last decade, on‐surface fabricated graphene nanoribbons (GNRs) have gathered enormous attention due to their semiconducting π‐conjugated nature and atomically precise structure. A significant breakthrough is recent fabrication of nanoporous (NPG) as a 2D array laterally bonded GNRs. This covalent integration GNRs could enable complex electronic functionality at nanoscale; however, for that, it crucial externally control coupling between within NPGs, which, date, has not...

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures density functional theory calculations using minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave calculations, we show how these can be captured by adding long-range orbitals standard sets for extreme cases planar sp 2 (graphene) and curved (C60). In particular, Bessel functions with long range as additional retain size. This provides smaller simpler...

Controlling ultrafast material transformations with atomic precision is essential for future nanotechnology. Pulsed laser annealing (LA), inducing extremely rapid and localized phase transitions, a powerful way to achieve this but requires careful optimization together the appropriate system design. We present multiscale LA computational framework that can simulate atom-by-atom highly out-of-equilibrium kinetics of as it interacts laser, including effects structural disorder. By seamlessly...

The discovery of graphene has catalyzed the search for other 2D carbon allotropes, such as graphynes, graphdiynes, and π-conjugated polymers, which have been theoretically predicted or experimentally synthesized during past decade. These materials exhibit a conductive nature bound to their sp2 electronic system. Some cases include sp-hybridized moieties in nanostructure, acetylenes graphynes; however, these act merely couplers between conducting π-orbitals centers. Herein, via...

Abstract Lateral heterostructures (LH) of monolayer-multilayer regions the same noble transition metal dichalcogenide, such as platinum diselenide (PtSe 2 ), are promising options for fabrication efficient two-dimensional field-effect transistors (FETs), by exploiting dependence energy gap on number layers and intrinsically high quality heterojunctions. Key future progress in this direction is understanding effects physics lateral interfaces far-from-equilibrium transport properties. In...

Growth from vapour/gas/plasma phases is a key process to produce high-quality nanostructures and thin films. The quest for high performances at low cost calls the development of modelling strategies able accurately predict growth rates structure morphology under variety conditions. In semiconductor nanotechnology, Lattice Kinetic Monte Carlo (LKMC) considered an advanced approach simulating selective epitaxy semiconductors by Chemical Vapor Deposition (CVD). However, state-of-the-art LKMC...

Multiscale approaches for the simulation of materials processing are becoming essential to industrialization future nanotechnologies, as they allow a reduction in production costs and an enhancement devices applications. Their integration modules “digital twins”, i.e., combined sequence predictive chemical–physical simulations trained black-box techniques, should ideally complement real processes throughout all development stages, starting from growth materials, their functional manipulation...

Ultraviolet nanosecond laser annealing (UV-NLA) proves to be an important technique, particularly when tightly controlled heating and melting are necessary. In the realm of semiconductor technologies, significance (NLA) grows in tandem with escalating intricacy integration schemes nano-scaled devices. Silicon-germanium alloys have been studied for decades their compatibility silicon Indeed, they enable manipulation properties like strain, carrier mobilities bandgap. this framework, can...