Nonlinear optical (NLO) materials have spanned a large area of science and technology
owning to their potential applications in optoelectronics. The invention of the first Ruby laser …

The sensing properties of 2D carbon materials are well explored for various gaseous
analytes, however, the detection of toxic chemicals eg, phosgene (Ph), thiophosgene (ThP) …

The hydrogen evolution reaction (HER) is a promising process to produce high purity
hydrogen gas. However, the overpotential of this reaction hinders its practical applications …

To fully realize the potential of hydrogen and oxygen production via the electrochemical
water splitting process, single atom catalysts (SACs) are recently proposed and applied with …

Nonlinear optical (NLO) materials have earned popularity in the research community due to
their widespread uses. For the first time, boron phosphide (BP) nanosheets doped with alkali …

Based on DFT calculations, we have explored the changes in geometric, electronic and
nonlinear optical (NLO) properties of M 3 O and M 3 S (M= Li, Na and K) doped graphdiyne …

In this study, the electronic and nonlinear optical (NLO) properties of a novel class of
superalkalis (Li 2 F, Li 3 O and Li 4 N) doped silicon carbide (Si 12 C 12) nanocages are …

This research study addresses the computational simulations of optical and nonlinear
optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By …

In the present work, superalkalis (Li 2 F and Li 3 F) doped Al 12 N 12 nanocages have been
designed and investigated theoretically to elucidate the correlations between geometric …

In this study, pure and superhalogen doped gC 3 N 4 clusters are computed with the CAM-
B3LYP method of DFT to investigate the electronic and optical properties. Single Al 7@ gC 3 …