Efficient oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) bifunctional
electrocatalysts have been pursued for decades. Meanwhile, single metal atoms embedded …

Designing van der Waals (vdW) heterostructures has been considered to be a promising
strategy for fabricating high-performance nanosized optoelectronic devices. Based on the …

Using density functional theory (DFT), we systemically studied the impact of various point
defects on the structural, magnetic and electronic properties of graphene-like boron …

Using density functional theory coupled to the Boltzmann transport equation with relaxation
time approximation, we study the electronic structure and carrier mobility of graphene-like …

Introduction of graphene-like heterostructures supported single-atom catalysts (SACs) has
been considered as a promising strategy for generating sustainable energy sources. By …

Half-metallicity combined with wide half-metallic gap, unique ferromagnetic character and
high Curie temperature has become a key driving force to develop next-generation …

Developing eco-friendly and highly-efficient catalysts for the electrochemical nitrogen
reduction reaction (NRR) under ambient conditions to replace the energy-intensive and …

External factors are known to significantly modify the properties of low-dimensional
materials. Here, we show that a perpendicular electric field can tune the fundamental …

As a strong candidate for future electronics, tunnel field-effect transistors (TFETs) have
attracted great attention recently due to their steep subthreshold swing and low power …

Surface functionalization is one of the useful techniques for modulating the mechanical and
electronic properties of two-dimensional systems. In the present study, we investigate the …