Bond orbital modelling of heterostructures

Journal Article · Fri Mar 25 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4944174· OSTI ID:22590972

Ünlü, Hilmi ^[1]

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1. İstanbul Technical University, Department of Physics Engineering Faculty of Science and Letters, Maslak 34469 İstanbul (Turkey)

We propose a non-orthogonal sp{sup 3} hybrid bond orbital model to determine the electronic properties of semiconductor heterostructures. The model considers the non-orthogonality of sp{sup 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.

• OSTI ID: 22590972
• Journal Information: AIP Conference Proceedings, Vol. 1722, Issue 1; Conference: BPU-9: 9. international physics conference of the Balkan Physical Union, Istanbul (Turkey), 24-27 Aug 2015; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
36 MATERIALS SCIENCE
COMPUTERIZED SIMULATION
COULOMB FIELD
ELECTRONIC STRUCTURE
HARTREE-FOCK METHOD
HETEROJUNCTIONS
INTERATOMIC FORCES
SEMICONDUCTOR MATERIALS