A DFT study on the structural and electronic properties of ZnTe nanoclusters

¹ School of Electrical & Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur 613401, India
² PG and Research Department of Physics, AVVM Sri Pushpam College, Poondi, Thanjavur 613502, Tamilnadu, India

^a e-mail: rcmoulii@gmail.com

Received: 8 January 2013
Revised: 5 April 2013
Accepted: 16 April 2013
Published online: 11 June 2013

Abstract

Linear, ring and 3D structures of (ZnTe)n clusters for n = 2–6 are completely optimized using B3LYP/LanL2DZ basis set. The stability, dipole moment and point group for linear, ring and 3D structures are studied. The stability of the clusters is found to increase with the increase in the cluster size. The dipole moment of the cluster depends upon the asymmetry of the atoms in the structure. The HOMO-LUMO gap, electron affinity, ionization potential and stability factor of different isomers for these different structures are also compared and studied. From the observed studies it is found that the electronic and chemical properties are influenced by the electron affinity and HOMO-LUMO gap. The calculated parameters and the results of different structures will provide clear information to fabricate a new material that has commercial importance in the thin film solar cells and optoelectronic devices.