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Self-consistent Green's function method for dilute nitride conduction band structure.

Masoud Seifikar1, Eoin P O'Reilly, Stephen Fahy

  • 1Tyndall National Institute, Lee Maltings, Dyke Parade, Cork, Ireland Department of Physics, University College Cork, Cork, Ireland.

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|August 19, 2014
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Summary
This summary is machine-generated.

We used a self-consistent Green's function approach to study dilute nitride alloys like GaN(x)As(1-x). Including a full distribution of Nitrogen states accurately models the band structure, matching experimental results.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Physics

Background:

  • Dilute nitride alloys such as GaN(x)As(1-x) exhibit unique electronic properties due to the incorporation of nitrogen.
  • Understanding the band structure and density of states is crucial for their application in electronic devices.
  • Previous theoretical models have faced challenges in accurately capturing the effects of nitrogen incorporation.

Purpose of the Study:

  • To develop and apply a self-consistent Green's function (SCGF) approach to model the electronic band structure of GaN(x)As(1-x) alloys.
  • To investigate the impact of different models for nitrogen (N) states on the calculated band dispersion and density of states.
  • To compare theoretical predictions with experimental observations and previous computational methods.

Main Methods:

  • Utilizing a self-consistent Green's function (SCGF) method based on the Anderson many-impurity model.
  • Employing two distinct models for nitrogen states: a two-band model with a single energy level (E_N) and a model incorporating a full distribution of N states via inter-site interactions.
  • Calculating the band dispersion and density of states near the conduction band edge.

Main Results:

  • The SCGF two-band model accurately reproduces density of states (DOS) projected onto extended and localized states, consistent with supercell calculations.
  • The SCGF two-band model initially predicted a density of states gap above E_N, differing from prior non-self-consistent calculations.
  • Incorporating the full distribution of N states in the SCGF calculation successfully eliminated this gap, aligning with experimental findings.

Conclusions:

  • The self-consistent Green's function approach provides a robust framework for studying dilute nitride alloys.
  • Accurately modeling the distribution of nitrogen states is essential for reproducing the experimentally observed band structure.
  • This work highlights the importance of considering N-N interactions for a realistic description of GaN(x)As(1-x) electronic properties.