Role ofdorbitals in valence-band offsets of common-anion semiconductors
- 6 July 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 59 (1) , 144-147
- https://doi.org/10.1103/physrevlett.59.144
Abstract
We show through all-electron first-principles electronic structure calculations of core levels that, contrary to previous expectations, the valence-band offsets in the common-anion semiconductors AlAs-GaAs and CdTe-HgTe are decided primarily by intrinsic bulk effects and that interface charge transfer has but a small effect on these quantities. The failure of previous models is shown to result primarily from their decision to omit cation d orbitals.Keywords
This publication has 14 references indexed in Scilit:
- Theoretical calculations of heterojunction discontinuities in the Si/Ge systemPhysical Review B, 1986
- Band Lineups at II-VI Heterojunctions: Failure of the Common-Anion RulePhysical Review Letters, 1986
- CdTe-HgTe (¯1¯1¯1) Heterojunction Valence-Band Discontinuity: A Common-Anion-Rule ContradictionPhysical Review Letters, 1986
- Optical investigation of hole and electron subbands in HgTe-CdTe superlatticesPhysical Review Letters, 1985
- Ionization potentials, electron affinities, and band offsetsJournal of Vacuum Science & Technology B, 1985
- A critical review of heterojunction band offsetsJournal of Vacuum Science & Technology B, 1985
- Valence band offset in AlAs/GaAs heterojunctions and the empirical relation for band alignmentJournal of Vacuum Science & Technology B, 1985
- Composition-dependence of deep impurity levels in alloysPhysical Review Letters, 1985
- Theory of the band-gap anomaly inchalcopyrite semiconductorsPhysical Review B, 1984
- Correlation for III-V and II-VI Semiconductors of the Au Schottky Barrier Energy with Anion ElectronegativityPhysical Review Letters, 1976