相关论文: Atomic level understanding of site-specific intera…
Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…
Bilayer graphene has drawn significant attention due to the opening of a band gap in its low energy electronic spectrum, which offers a promising route to electronic applications. The gap can be either tunable through an external electric…
A large number of published experimental works suggest that when the Fe ions in orthorhombic LaFeO3 are substituted, band gap reduction is expected. However, recent experimental works observe band gap enhancement with increasing Ti ions…
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…
Density functional theory applied to a simple ionic material, MgO, is used as a model system to clarify several aspects of electronic driven mechanism to compensate for the diverging electrostatic potential in the polar structures. We…
Functionalized TiO2 nanoparticles with intense fluorescent dyes is a promising tool for several technological applications ranging from photochemistry, photocatalysis, photovoltaics, photodynamic therapy or bioimaging. Here, we present the…
We analyze the electrostatic interactions between a single graphene layer and a SiO$_2$ susbtrate, and other materials which may exist in its environment. We obtain that the leading effects arise from the polar modes at the SiO$_2$ surface,…
Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si…
Bismaleimide (BMI) resin/ titania nanocomposites were synthesized from allylated-phenolic modified bismaleimide resin and TiO2 via the sol-gel process of tetrabutyltitanate (Ti(OnBu)4, TBT). These nanocomposite materials were characterized…
We theoretically study the electronic and the thermal characteristics of Tantalum, Ta, doped Molybdenum disulfide, MoS$_2$, using density functional theory. It has been shown that the MoS$_2$ monolayer is not a good material for…
Flat TiO$_2$ layers are deposited by magnetron sputtering on Ti/Si wafers. The TiO$_2$ surfaces are then sputter-coated with thin Au films of a nominal thickness of 0.5-10 nm that are converted by solid-state dewetting into Au nanoparticles…
Room temperature ferromagnetism is observed in undoped TiO2 films deposited on Si substrates using pulsed laser deposition (PLD). The ferromagnetic properties of the samples depend on the oxygen partial pressure during the PLD synthesis.…
We study the low-energy physics of topological insulator (TI) nanoribbons proximity-coupled to s-wave superconductors (SCs) by explicitly incorporating the proximity effects that emerge at the TI-SC interface. We construct a low-energy…
The electronic orbital characteristics at the band edges plays an important role in determining the electrical, optical and defect properties of perovskite photovoltaic materials. It is highly desirable to establish the relationship between…
Metamaterials are fascinating tools that can structure not only surface plasmons and electromagnetic waves but also electromagnetic vacuum fluctuations. The possibility of shaping the quantum vacuum is a powerful concept that ultimately…
Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…
The search for miniaturized components for nonlinear optical processes needs a way to overcome the efficiency loss due to the effective size reduction of the active medium. We investigate here a combination of a nanosized nonlinear…
We have performed first-principles calculations of Si/SiO$_2$ superlattices in order to examine their electronic states, confinement and optical transitions, using linearized-augmented-plane-wave techniques and density-functional theory.…
An attractive class of materials for photo(electro)chemical reactions are hybrids based on semiconducting metal oxides and nanocarbons (e.g. carbon nanotubes (CNT), graphene), where the nanocarbon acts as a highly-stable conductive scaffold…
Coulomb interactions play an essential role in atomically-thin materials. On one hand, they are strong and long-ranged in layered systems due to the lack of environmental screening. On the other hand, they can be efficiently tuned by means…