Half metallicity is a desirable property not only for spintronic devices but also for selective
gas sensing applications. The scope of the present investigation is to search/design …

The density functional theory (DFT) simulations were performed to understand the sensing
behavior of heptazine-based graphitic (hgC 3 N 4) quantum dot towards hydrazine (Hyd) …

Despite the numerous publications describing the photocatalytic and electronic properties of
heptazine-based C 3 N 4, the systematic study on the sensing behavior of pure heptazine-C …

The advancements in present world like industrial revolution, transport system, agriculture,
food industry, pharmaceutical industry and electricity generation have made our life easy …

In the vicinity of DFT, a systematic study of the structural and electronic properties of pristine
2D WSSe and chalcogen vacancy-defected monolayer has been performed. Pristine WSSe …

Graphene nanoribbons (GNRs) are the ribbons of graphene with a width of nanoscale.
According to the different edge configurations, the GNRs can be classified into Zigzag-edge …

In this study, the effects of decorating a silicon (Si) atom and applying a single vacancy
defect on an armchair γ-graphyne nanoribbon (A-γ-GyNR) are investigated toward CO 2 and …

The detection of toxic molecules has gained imperial attention to protect living organisms
and their environment. The broadly explored sensor behaviour of triazine-based C3N4 …

Air pollution is a worldwide issue that affects human health and the environment. The
scientific community tries to control it through different approaches, from experimental to …

Graphene, when doped with transition metals, is considered, both experimentally and
theoretically, as a good candidate for the detection of gas molecules as CO, CO 2, NO or NO …