相关论文: Structural band-gap tuning in g-C$_3$N$_4$

The electronic structure and the band gap behavior of CH$_3$NH$_3$Pb(I$_{1-x}$Br$_x$)$_3$ for $x$=0.25, 0.33, 0.50, 0.67, 0.75, 1.00 were studied using the full-relativistic density-functional-theory calculations. A combination of the…

We investigate graphene superlattices of nitrogen and boron substitutional defects and by using symmetry arguments and electronic structure calculations we show how such superlattices can be used to modify graphene band structure.…

Recently, atomically well-defined cove-shaped graphene nanoribbons have been obtained using bottom-up synthesis. These nanoribbons have an optical gap in the visible range of the spectrum which make them candidates for donor materials in…

Here, we present a mechanism for tailoring the photonic band structure of a quarter-wave stack without changing its physical periods by embedding conductive sheets. Graphene is utilized and studied as a realistic, two-dimensional conductive…

By using two ab initio numerical methods we study the effects that disorder has on the spectral gaps and on wave localization in two-dimensional photonic band gap materials. We find that there are basically two different responses depending…

In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…

We propose a tunable electronic band gap and zero-energy modes in periodic heterosubstrate-induced graphene superlattices. Interestingly, there is an approximate linear relation between the band gap and the proportion of inhomogeneous…

Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…

Zinc oxynitride (ZnO$_x$N$_y$) has recently emerged as a highly promising band gap-tunable semiconductor material for optoelectronic applications. In this study, a novel DC reactive sputtering protocol was developed to fabricate…

By means of first-principles calculations within the density functional theory, we study the structural and optical properties of codoped ZnO nanowires and compare them with those of the bulk and film. It is disclosed that the low…

Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…

Ga$_2$O$_3$ is a wide-bandgap material of interest for a wide variety of devices, many of these requiring heterostructures, for instance to achieve carrier confinement. A common method to create such heterostructures is to alloy with…

Inspired by how cells pack in dense biological tissues, we design 2D and 3D amorphous materials which possess a complete photonic band gap. A physical parameter based on how cells adhere with one another and regulate their shapes can…

X-ray absorption spectroscopy (XAS) is widely employed for structure characterization of graphitic carbon nitride (g-C$_3$N$_4$) and its composites. Nevertheless, even for pure g-C$_3$N$_4$, discrepancies in energy and profile exist across…

The emergent properties of quantum materials, such as symmetry-broken phases and associated spectral gaps, can be effectively manipulated by ultrashort photon pulses. Impulsive optical excitation generally results in a complex…

Lactose is widely used in agri-food and pharma industries. New materials that can be obtained from renewable sources are currently being sought. I have studied the effect of hydrostatic pressure on structural properties of currently known…

Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolayers consisting of hexagonal BN phases in graphene (h-BNC)…

The search for new wide band gap materials is intensifying to satisfy the need for more advanced and energy efficient power electronic devices. Ga$_2$O$_3$ has emerged as an alternative to SiC and GaN, sparking a renewed interest in its…

We calculate the photonic band gap of triply periodic bicontinuous cubic structures and of tubular structures constructed from the skeletal graphs of triply periodic minimal surfaces. The effect of the symmetry and topology of the periodic…

ScxAl1-xN is an emerging III-nitride material known for its high piezoelectric coefficient and ferroelectric properties. Integration of wide-bandgap ScxAl1-xN with GaN is particularly attractive for quantum photonic devices. Achieving low…