A DFT study on ternary compounds of GaAlAs and InAlAs nanoclusters

Abstract

The realistic structures such as hexagonal ring, hexagonal sheet, ladder and cube isomers of GaAlAs and InAlAs are designed and optimized using density functional theory. The hexagonal ring structure is found to be more stable from the calculated energy. The dipole moments of GaAlAs and InAlAs nanoclusters are reported and hexagonal ring of GaAlAs and ladder structure of InAlAs nanoclusters are found to have a high dipole moment. The point symmetry of GaAlAs and InAlAs nanoclusters has either C1 or Cs symmetry. The HOMO–LUMO gap provides an insight into the transition of the electron for different isomers of GaAlAs and InAlAs clusters. The electron density depends on the geometry of the cluster. The electronic properties are discussed in terms of ionization potential and electron affinity. The hexagonal sheet isomer has the high value of IP and EA due to its geometry. The cube structured GaAlAs and InAlAs nanoclusters have the highest binding energy. The embedding energy is found to be low for GaAlAs and InAlAs hexagonal sheet isomers. The vibrational studies identify the stable clusters of GaAlAs and InAlAs nanoclusters. The result of the present work will give insight into tailoring and improving the electronic properties of GaAlAs and InAlAs nanoclusters which find their importance in optoelectronic devices.