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

Journal Article · Tue Apr 07 04:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4916724· OSTI ID:22399404

Cao, Ruyue; Zhang, Zhaofu; Wang, Changhong; Li, Haobo; Dong, Hong; Liu, Hui; Wang, Weichao ^[1]; Xie, Xinjian ^[2]

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1. College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071 (China)
2. College of Materials Science, Hebei Technology University, Tianjin 300401 (China)

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 eV. 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.

• OSTI ID: 22399404
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 13 Vol. 117; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CARRIER MOBILITY
CONCENTRATION RATIO
DIMERS
ELECTRONIC STRUCTURE
FERMI LEVEL
GALLIUM ARSENIDES
GALLIUM NITRIDES
INTERFACES
LAYERS
MOSFET
NITROGEN
PHASE STABILITY
SEMICONDUCTOR MATERIALS