Promising flexible electrochemical energy storage systems (EESSs) are currently drawing
considerable attention for their tremendous prospective end-use in portable self-powered …

In the context of low-dimensional materials, incorporating foreign atoms through do**
processes has the potential to modulate the properties of host materials, which is favorable …

Ferromagnetic single atom doped BP monolayers are proposed as electrocatalysts for
lithium-sulfur batteries. Based on first-principles calculations, it is found that Fe-BP and Ni …

In this work, we systematically examine the electronic features and contact types of van der
Waals heterostructures (vdWHs) combining single-layer boron phosphide (BP) and Janus …

Nanoribbons exhibit peculiar electron confinements which could be further tuned via
controlled edge passivations. In this direction, we used density functional theory (DFT) to …

The peculiar properties of 2-D nano-materials have always inspired the research community
for the further discovery of novel materials. Although III–V nitrides have been extensively …

Molecular hydrogen (H2) production by the electrochemical hydrogen evolution reaction
(HER) is being actively explored for non-precious metal-based electrocatalysts that are earth …

Point defects, during e–h recombination, are a key factor in impacting optoelectronic device
performance. Using nonadiabatic molecular dynamics (NAMD), here we investigate the …

Monolayer VS 2 is expected to be an encouraging candidate for optoelectronic devices
owing to its excellent optical/electrical performance. In this paper, first-principles calculations …

The structural, electronic and optical properties of van der Waals heterostructures (vdWHs)
of AlN/BP 2D layers have been investigated. Using density functional theory (DFT) …