Graphene is composed of a single layer of carbon atoms arranged in a two-dimensional
(2D) honeycomb lattice. It is a fundamental building block for a range of well-known carbon …

The electronic properties of graphene, a two-dimensional crystal of carbon atoms, are
exceptionally novel. For instance, the low-energy quasiparticles in graphene behave as …

Constructing van der Waals heterostructures can enhance two-dimensional (2D) materials
with desired properties and greatly extend the applications of the original materials. On the …

The era of thermoelectric materials has begun in the search of clean, green and renewable
anticipated energy resources. Thermoelectric materials are attracting a lot of spotlights by …

We perform first-principles calculations based on density functional theory to study quasi-
one-dimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons of various …

A first-principles investigation of the electronic properties of boron nitride nanoribbons
(BNNRs) having either armchair or zigzag shaped edges passivated by hydrogen with …

Substitutional carbon do** of the honeycomb-like boron nitride (BN) lattices in two-
dimensional (nanosheets) and one-dimensional (nanoribbons and nanotubes) …

We present theoretical evidence, based on total-energy first-principles calculations, of the
existence of spin-polarized states well localized at and extended along the edges of bare …

We performed first-principles calculations of the structural, electronic, and optical properties
of heterostructures which consist of transition metal dichalcogenides MX2 (M= Mo, W; X= S) …

The intriguing electronic and magnetic properties of fully and partially hydrogenated boron
nitride nanoribbons (BNNRs) were investigated by means of first-principles computations …