Tight binding modeling of CdSe/ZnS and CdZnS/CdS II-VI heterostructures for solar cells: Role of d-orbitals

Gurel H. H. , AKINCI O., Ünlü H.

THIN SOLID FILMS, vol.516, no.20, pp.7098-7104, 2008 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 516 Issue: 20
  • Publication Date: 2008
  • Doi Number: 10.1016/j.tsf.2007.12.101
  • Title of Journal : THIN SOLID FILMS
  • Page Numbers: pp.7098-7104


We present a semiempirical tight binding model with sp(3)d(5) basis set to investigate the alloy composition and strain effects on the electronic band structure of group II-VI hetero structures for solar cells. The model Hamiltonian includes nearest neighbor interactions and spin-orbit splitting of p-states. Bond lengths and atomic energies of cation and anion forming compound semiconductors are taken as nonlinear function of composition. Using this scheme, we investigated the composition and strain effects on electronic band structure in Cd(1-x)Zn(x)S/CdS and CdSe/ZnS heterostructures. We found that the sp(3)d(5) TB model accurately reproduces the band gaps and both the valence band and conduction band dispersion curves at Gamma, X and L high symmetry points at the edge of Brillouin zone. A good agreement is found between model predictions and experiment for nonlinear variation of band gaps at Gamma, X and L symmetry points. (c) 2007 Elsevier B.V. All rights reserved.