A DFT study on group III and V combined hexagonal clusters as potential building motifs for inorganic nanomaterials

Abstract A detail theoretical investigation on the structure and electronic properties of inorganic hexagonal units and their higher order derivatives comprising group III (B, Al and Ga) and V (N, P and As) elements is performed. A series of 45 clusters, formed by a linear combination of hydrogen saturated hexagonal motifs up to five units, (MY) 2 n +1 H 2 n +4 (M = B, Al, Ga; Y = N, P, As; n  = 1–5) are considered to look into their metal–insulator–semiconductor (MIS) behavior. It is evident from the present study that the arsenic doped group III hexagonal units clearly have a decisive role in forming semiconductor materials.