The fascinating electronic and optoelectronic properties of free‐standing graphene has led
to the exploration of alternative two‐dimensional materials that can be easily integrated with …

Comprehensive density functional theory computations with van der Waals (vdW) correction
demonstrated that there exists strong hydrogen bonding between two-dimensional (2D) …

A novel 2D material germanane (GeH), which was synthesized by an ion-exchange
approach, was firstly found to exhibit photocatalytic performance in the hydrogen evolution …

The race to scale down electronic circuits has resulted in the novel two-dimensional (2D)
materials. Graphene, after its discovery in 2004, topped the list on account of its superior …

Silicane is a fully hydrogenated silicene–a counterpart of graphene–having promising
applications in hydrogen storage with capacities larger than 6 wt%. Knowledge of its elastic …

Using density-functional theory (DFT) calculations we probe the spin polarization of
functionalized two-dimensional (2D) phthalo-carbonitrides (pc-C3N2), ie, 2D polymers of …

Using density-functional theory calculations, we identify a stable two-dimensional
carbonitride polymorph which resembles the core of phthalocyanine molecules. This so …

The electronic properties of chlorine and hydroxyl-substituted half-and full-hydrogenated
germanene were carefully examined based on the first principles calculation. The results …

Using first principles calculations with hybrid exchange-correlation functional, we investigate
the electronic structure of germanane and fluorinated germanane. We find that the band gap …

Experimental studies have shown that honeycomb silicene layers can grow on various metal
substrates. Here we demonstrate using first-principles calculations that hydrogenation and …