We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. ...

The new single element two-dimensional materials in the post-graphene era, such as phosphorene, silicene, become emerging alternatives for next generation due to remarkable physical property. However, the...

Blue phosphorene (BlueP) is a graphene-like phosphorus nanosheet which was synthesized very recently for the first time [Nano Lett., 2016, 16, 4903-4908]. The combination of electronic properties of two different two-dimensional materials in an ultrathin van der Waals (vdW) vertical heterostructure has been proved to be an effective approach to the design of novel electronic and optoelectronic ...

In the past decade, 2D materials such as graphitic carbon nitride, transition metal dichalcogenides, layered oxides and hydroxides, hexagonal boron nitride MXenes have garnered a great attention with discovery of graphene. Very recently, novel analogous to graphene phosphorene, antimonene, silicene, siloxene, germanene etc., were discovered are emerging strong competitors existing materials. Th...

Monolayer and few-layer phosphorene are anisotropic quasi-two-dimensional (quasi-2D) van der Waals (vdW) semiconductors with the linear-dichroic light-matter interaction widely tunable direct band gap in infrared frequency range. Despite recent theoretical predictions of strongly bound excitons unique properties, it remains experimentally challenging to probe excitonic quasiparticles due severe...