“…Today, the computational density functional theory technique has substantially expanded the materials design process, either alone or in tandem with experimental research, owing to the relatively complex level of concepts and computer modelling [ [1] , [2] , [3] ]. Moreover, at the turn of the last decade, graphene, a single layer of graphite exfoliated by Geim and co-workers, became the focus of intense research due to its remarkable physical properties [ [4] , [5] , [6] ]. Since its discovery, several 2D materials have been synthesized, including hexagonal boron nitride, silicene, transition metal dichalcogenide, antimonene, and phosphorene [ [7] , [8] , [9] , [10] , [11] ].…”