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

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)2n+1H2n+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.

► Group III and V combined hexagonal cluster units are found as a potential building block for inorganic nanomaterials.
► Nitrogen doped B, Al, Ga units and their higher derivatives are expected as insulator in bulk state.
► Phosphorus doped similar compounds are expected to belong in the intermediate region between insulator and semiconductor.
► Arsenic doped B, Al, Ga compounds are found to be most promising for building semiconductor materials.