Calculation of the valence band offsets of common-anion semiconductor heterojunctions from core levels: The role of cation d orbitals

Journal Article · Wed Jul 01 04:00:00 EDT 1987 · J. Vac. Sci. Technol., B; (United States)

DOI:https://doi.org/10.1116/1.583720· OSTI ID:6416598

Wei, S; Zunger, A

The valence band offsets of the common-anion CdTe--HgTe, CdTe--ZnTe, ZnTe--HgTe, and GaAs--AlAs semiconductor pairs are calculated from the core level energies. The good agreement obtained with experiment for lattice-matched systems and a simple electrostatic model analysis suggest interface dipoles to have only a small effect. Furthermore, the microscopic origin of the failure of the common-anion rule in lattice-matched systems is identified: it is found that participation of cation d orbitals (neglected by tight-binding and pseudopotential approaches alike) in the valence band maxima is responsible for much of the band offset in these systems.

• Research Organization: Solar Energy Research Institute, Golden, Colorado 80401
• DOE Contract Number: AC02-77CH00178
• OSTI ID: 6416598
• Journal Information: J. Vac. Sci. Technol., B; (United States), Journal Name: J. Vac. Sci. Technol., B; (United States) Vol. 5:4; ISSN JVTBD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
ALUMINIUM ARSENIDES
ALUMINIUM COMPOUNDS
ARSENIC COMPOUNDS
ARSENIDES
CADMIUM COMPOUNDS
CADMIUM TELLURIDES
CHALCOGENIDES
ELECTRONIC STRUCTURE
ENERGY GAP
GALLIUM ARSENIDES
GALLIUM COMPOUNDS
HETEROJUNCTIONS
JUNCTIONS
MERCURY COMPOUNDS
MERCURY TELLURIDES
PNICTIDES
SEMICONDUCTOR JUNCTIONS
TELLURIDES
TELLURIUM COMPOUNDS
VALENCE
ZINC COMPOUNDS
ZINC TELLURIDES