Electronic surface and heterostructure: Band offsets in ternary wurtzite and zincblende III-nitrides

Yi Chia Tsai, Can Bayram

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The band structures of wurtzite and zincblende III-nitrides are aligned by the electron affinities and the band gaps calculated using a unified hybrid density-functional theory. Based on the Anderson's electron-affinity rule, the conduction (and valence) band offsets of 1.60 (1.15), 2.47 (0.30), and 4.07 (1.45) eV have been extracted for wurtzite GaN/InN, AlN/GaN, and AlN/InN interfaces, where the conduction (and valence) band offsets of 1.85 (0.89), 1.32 (0.43), and 3.17 (1.32) eV have been procured for zincblende GaN/InN, AlN/GaN, and AlN/InN interfaces, respectively. The valence band edges of both wurtzite and zincblende ternary III-nitrides could be linearly interpolated because the dominant anion compositions at the valence band maximum have a weak dependence on the cation mole fractions. Contrarily, the large bowings on the conduction band edges are attributed to the cation-like nature. Both wurtzite and zincblende AlGaN behaves differently from InGaN and AlInN because (1) the conduction band edges at Γ-valley are composed of anion orbitals, which account for the linear relationship between the conduction band edges and the cation mole fractions, and (2) the conduction band edges of zincblende AlxGa1-xN shift from Γ- to X-valley when x > 0.65, which results in an anion-to- cation transition and leads to a large conduction-band-edge bowing.

Original languageEnglish (US)
Title of host publicationGallium Nitride Materials and Devices XVI
EditorsHiroshi Fujioka, Hadis Morkoc, Ulrich T. Schwarz
PublisherSPIE
ISBN (Electronic)9781510642072
DOIs
StatePublished - 2021
EventGallium Nitride Materials and Devices XVI 2021 - Virtual, Online, United States
Duration: Mar 6 2021Mar 11 2021

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
Volume11686
ISSN (Print)0277-786X
ISSN (Electronic)1996-756X

Conference

ConferenceGallium Nitride Materials and Devices XVI 2021
Country/TerritoryUnited States
CityVirtual, Online
Period3/6/213/11/21

Keywords

  • Band Alignment
  • Density-Functional Theory
  • III-Nitrides
  • Quantum Wells
  • Zincblende
  • Zincblende GaN

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering

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