Graphene nanoribbons (GNRs) are a family of one-dimensional (1D) materials with a
graphitic lattice structure. GNRs possess high mobility and current-carrying capability …

Quasi-one-dimensional graphene nanoribbons (GNRs) have atomically accurate tunability
of the electronic properties. Because of the difference in length, width, boundary type and …

The three-dimensional ternary Li2GeO3 compound presents various unusual essential
properties. The main features are thoroughly explored from the first-principles calculations …

Two dimensional (2D) carbonaceous materials such as graphene and its derivatives, eg,
graphdiyne, have enormous potential possibilities in major fields of scientific research …

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

We have studied the adsorption of toxic gas molecules: carbon monoxide (CO), carbon
dioxide (CO 2) and amonia (NH 3) on penta-graphene nanoribbons (PGNRs) using first …

This paper investigates strain effects on the electronic and optical properties of monolayer
GaSe using first‐principles calculations. The geometric deformation significantly alters …

Lithium metasilicate (Li2SiO3), which could serve as the electrolyte material in Li+-based
batteries, exhibits unique lattice symmetry (an orthorhombic crystal), valence and conduction …

Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated
by the first-principle theoretical framework, including the adatom-diversified geometric …

Li–S batteries have aroused intense interests as one of the most promising high-energy-
density storage technology. However, the complex undesired shuttle effect induced by …