A comparative DFT evaluation of the photocatalytic activity and NLO properties of monolayer two-dimensional M3X4 (M = C, Si, Ge; X = N, P, As) quantum dots

Density functional theory (DFT) calculations were carried out to examine the electronic structure of a new class of two-dimensional quantum dots (QDs), including C 3 P 4 , C 3 As 4 , Ge 3 N 4 , Ge 3 P 4 , Ge 3 As 4 , Si 3 N 4 , Si 3 P 4 , and Si 3 As 4 .