Tight binding modelling of energy band structure in nitride heterostructures

Akinci O., GUEREL H. H., UENLUE H.

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, vol.8, no.2, pp.540-548, 2008 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 8 Issue: 2
  • Publication Date: 2008
  • Doi Number: 10.1166/jnn.2008.a223
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.540-548
  • Istanbul Technical University Affiliated: No


We studied the electronic structure of group III-V nitride ternary/binary heterostructures by using a semi-empirical Sp(3)s* tight binding theory, parametrized to provide accurate description of both valence and conductions bands. It is shown that the Sp3s* basis, along with the second nearest neighbor (2NN) interactions, spin-orbit splitting of cation and anion atoms, and nonlinear composition variations of atomic energy levels and bond length of ternary, is sufficient to describe the electronic structure of Ill-V ternary/binary nitride heterostructures. Comparison with experiment shows that tight binding theory provides good description of band structure of III-V nitride semiconductors. The effect of interface strain on valence band offsets in the conventional Al1-xGaxN/GaN and In1-xGaN/GaN and dilute GaAs1-x,N-x/GaAs nitride heterostructures is found to be linear function of composition for the entire composition range (0 <= x <= 1) because of smaller valence band deformations.