Structural and electronic properties of InGaAs, InGaP and InGaSb nanostructures – A density functional theory approach

Abstract

The realistic clusters of InGaAs, InGaP and InGaSb were completely optimized using density functional theory. The stable geometry of different isomers namely bucky ball, nanotube and nanocube were studied using calculated energy, dipole moment and point symmetry. The electronic properties were studied in terms of HOMO-LUMO gap, ionization potential and electron affinity. The bucky ball structures have the high value of HOMO-LUMO gap. Low value of ionization potential was noticed for the nanocube structure. The nanotube structures have high electron affinity. The nanocube isomers have the highest binding energy and embedding energy. The bucky ball isomers have the maximum chemical hardness. The least value of chemical potential was seen for nanocube isomers. The information provided in this study will give a clear picture to tailor new materials which finds its potential application in the optoelectronics.