Dangling bonds, the charge neutrality level, and band alignment in semiconductors
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2024-02-16 |
| Journal | Journal of Applied Physics |
| Authors | Joel B. Varley, J. R. Weber, Anderson Janotti, Chris G. Van de Walle |
| Institutions | Lawrence Livermore National Laboratory, University of California, Santa Barbara |
| Citations | 8 |
Abstract
Section titled āAbstractāWe present a systematic study of the electronic properties of dangling bonds (DBs) in a variety of semiconductors and examine the relationship between DBs and the charge neutrality level (CNL) in the context of band alignments of semiconductors. We use first-principles calculations based on density functional theory to assess the energetics of DBs in a set of diamond-structure group-IV and III-V or II-VI zinc-blende-structure semiconductors, considering both cation and anion-derived states. We examine the charge-state transition levels of DBs to assess whether they can serve as a CNL to align band structures, by comparing with offsets calculated from interface calculations. Our results show that this approach for evaluating the CNL yields quantitative results for band offsets and provides useful insights. We discuss the relation with alternative approaches for determination of CNLs based on branch-point energies or transition levels of interstitial hydrogen.
Tech Support
Section titled āTech SupportāOriginal Source
Section titled āOriginal SourceāReferences
Section titled āReferencesā- 1994 - Structure, energetics, and dissociation of Si-H bonds at dangling bonds in silicon [Crossref]
- 1987 - Role of dangling bonds at Schottky barriers and semiconductor heterojunctions [Crossref]
- 1988 - Mechanism of Fermi-level stabilization in semiconductors [Crossref]
- 2003 - Universal alignment of hydrogen levels in semiconductors, insulators and solutions [Crossref]
- 1984 - Schottky barrier heights and the continuum of gap states [Crossref]
- 1987 - āPinningā of energy levels of transition-metal impurities [Crossref]
- 1987 - Transition-metal impurities in semiconductors: Their connection with band lineups and Schottky barriers [Crossref]
- 2003 - Behavior of hydrogen in high dielectric constant oxide gate insulators [Crossref]
- 2021 - Indium gallium oxide alloys: Electronic structure, optical gap, surface space charge, and chemical trends within common-cation semiconductors [Crossref]
- 1986 - Calculation of Schottky barrier heights from semiconductor band structures [Crossref]