Bond Orbital Modelling of Heterostructures

Ünlü H.

9th International Physics Conference of the Balkan-Physical-Union (BPU), İstanbul, Turkey, 24 - 27 August 2015, vol.1722 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 1722
  • Doi Number: 10.1063/1.4944174
  • City: İstanbul
  • Country: Turkey
  • Istanbul Technical University Affiliated: Yes


We propose a non-orthogonal sp(3) hybrid bond orbital model to determine the electronic properties of semiconductor heterostructures. The model considers the non-orthogonality of sp(3) hybrid states of nearest neighboring adjacent atoms using the intra-atomic Coulomb interactions corrected Hartree-Fock atomic energies and metallic contribution to calculate the valence band width energies of group IV elemental and group III-V and II-VI compound semiconductors without any adjustable parameter.