To this day, the active components of integrated circuits consist mostly of (semi-) metals.
Concerns for raw material supply and pricing aside, the overreliance on (semi-) metals in …

This paper explores the merits of a recently proposed 2D material, the B 4 C 3 monolayer,
for hydrogen storage by adsorption. The monolayer is decorated by Li to enhance …

The adsorption, electronic, gas-sensing and capture properties of molecules (NO, H 2 S, SO
2, NO 2, NH 3, N 2, CO, CH 4, CO 2, and H 2 O) on the C 6 N 7 monolayer were …

The identification and development of novel materials for effective hydrogen storage is of
paramount significance in the context of hydrogen-based economies. In this investigation …

Motivated by the development of high-performance gas sensors using two-dimensional (2D)
nanomaterials, herein using the combination methods of density functional theory (DFT) and …

The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D
B2C4P2, has been predicted based on the density functional theory calculations. It has been …

Two-dimensional (2D) metal borides (MBenes) with unique electronic structures and
physicochemical properties hold great promise for various applications. Given the …

Defects are inevitably present in two-dimensional (2D) materials and usually govern their
various properties. Here, a comprehensive density functional theory-based investigation of …

We investigated the structural, electronic, adsorption, and magnetic properties of 3d
transition metals (TMs), including Ti, V, Cr, Mn, Fe, Co, Ni, and Cu, adsorbed on B 4 C 3 …

Using density functional theory, we investigate a novel two-dimensional silicon bismotide
(SiBi) that has a layered GaSe-like crystal structure. Ab initio molecular dynamic simulations …