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Title: Interfacial bonding and electronic structure of GaN/GaAs interface: A first-principles study

Understanding of GaN interfacing with GaAs is crucial for GaN to be an effective interfacial layer between high-k oxides and III-V materials with the application in high-mobility metal-oxide-semiconductor field effect transistor (MOSFET) devices. Utilizing first principles calculations, here, we investigate the structural and electronic properties of the GaN/GaAs interface with respect to the interfacial nitrogen contents. The decrease of interfacial N contents leads to more Ga dangling bonds and As-As dimers. At the N-rich limit, the interface with N concentration of 87.5% shows the most stability. Furthermore, a strong band offsets dependence on the interfacial N concentration is also observed. The valance band offset of N7 with hybrid functional calculation is 0.51‚ÄČeV. The electronic structure analysis shows that significant interface states exist in all the GaN/GaAs models with various N contents, which originate from the interfacial dangling bonds and some unsaturated Ga and N atoms. These large amounts of gap states result in Fermi level pinning and essentially degrade the device performance.
Authors:
; ; ; ; ; ;  [1] ;  [2]
  1. College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071 (China)
  2. College of Materials Science, Hebei Technology University, Tianjin 300401 (China)
Publication Date:
OSTI Identifier:
22399404
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 13; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CARRIER MOBILITY; CONCENTRATION RATIO; DIMERS; ELECTRONIC STRUCTURE; FERMI LEVEL; GALLIUM ARSENIDES; GALLIUM NITRIDES; INTERFACES; LAYERS; MOSFET; NITROGEN; PHASE STABILITY; SEMICONDUCTOR MATERIALS