Due to its unique electronic structure and special size effect, two-dimensional (2D)
nanomaterials have shown great potential far beyond bulk materials in the field of …

As a variety of graphene analogue, boron nitride (BN) semiconductor has attracted
widespread attention due to its unique physiochemical properties. Among various …

Nanomaterials-based gas sensors are widely applied for the monitoring and fast detection of
hazardous gases owing to their sensitivity and selectivity. Hydrogen sulfide (H2S), hydrogen …

Advanced hydrogen storage systems are needed to develop the next generation of portable
batteries and vehicles. In this work, effect of oxygen and carbon vacancies in oxygen-and …

First-principles calculations within the density functional theory (DFT) have been addressed
to investigate the energetic stability, electronic and optical properties of graphene and …

Tetrapyrrolic macrocycles are well known photosensitizers, absorbing light in the ultraviolet
and visible region. The quantum efficiency of these naturally occurring compounds in optical …

The in-plane hybrid structure of hexagonal boron nitride (BN) and graphene (Gr) with carbon–
boron and carbon–nitrogen interfaces under different boron-nitride and graphene …

First-principles calculations within the density functional theory (DFT) have been addressed
to study the energetic stability, and electronic properties of alkali and alkali-earth atoms …

Hybrid structures comprised of graphene domains embedded in larger hexagonal boron
nitride (h-BN) nanosheets were first synthesized in 2013. However, the existing theoretical …

We have investigated, using first-principles DFT calculations, the structural, electronic, and
optical properties of fully fluorinated B x C y N z monolayers. The fluorinated hybrid sheets …