As elemental main group materials (ie, silicon and germanium) have dominated the field of
modern electronics, their monolayer 2D analogues have shown great promise for next …

The most direct and efficient strategy in designing and synthesizing new materials is to
change the structural building units, which could lead to a new paradigm shift. Penta …

Stimulated by the success of graphene and diamond, a variety of carbon allotropes have
been discovered in recent years in either two-dimensional or three-dimensional …

Penta-graphene (PG) has many excellent properties, where the large surface-to-volume
ratio and indirect band gap are conducive to the adsorption of gas molecules. In this paper …

We fulfill a comprehensive study based on density functional theory (DFT) computations to
cast insight into the dissociation mechanism of hydrogen molecule on pristine, B‐, and N …

Recently, a novel sp2 hybridized planar two-dimensional carbon allotrope consisting of
tetra, penta and octagonal (TPO) rings has attracted much interest. Its quasi-one …

In this work, electronic and transport properties of a pristine sawtooth penta-graphene
nanoribbon (SSPGNR) and sawtooth penta-graphene nanoribbons doping with Silicon …

We test the potentials available for elemental carbon, with the scope to choose the potential
suitable for the modeling of penta-graphene, the latest two dimensional carbon allotrope. By …

Tailoring the optoelectronic properties of semiconductor quantum dots is essential for
designing functionalized nanoscale devices. In this work, we use first-principles calculations …

The first-principle study using density functional theory (DFT) was adopted to investigate the
adsorption of five types of SF 6 decomposed products (SO 2, SOF 2, SO 2 F 2, H 2 S and HF) …