A First Principle Investigation of Band Alignment in Emerging III-Nitride Semiconductors

  • Ahmad Al Sulami

Student thesis: Master's Thesis


For more than seventy years, semiconductor devices have functioned as the cornerstone for technological advancement, and as the defining transition into the information age. The III-Nitride family of semiconductors, in particular, underwent an impressive maturation over the past thirty years, which allowed for efficient light- emitting devices, photo-detectors, and power electronic devices. As researchers try to push the limits of semiconductor devices, and in particular, as they aim to design ultraviolet light emitters and high threshold power devices, the search for new materials with high band gaps, high breakdown voltages, unique optical properties, and variable lattice parameters is becoming a priority. Two interesting candidates that can help in achieving the aforementioned goals are the wurtzite BAlN and BGaN alloy systems, which are currently understudied due to difficulties associated with their growth in epitaxial settings. In our research, we will investigate the band alignment between BAlN and BGaN alloys, and other wurtzite III-Nitride semiconductors from first principle simulations. Through an understanding of band alignment types and a quantification of the band offset values, researchers will be able to foresee the applicability of a particular interface. As an example, a type-I band alignment with a high conduction band offset and a low valence band offset is a potential electron blocking layer to be implemented in standard LED designs. This first principle investigation will be aided by simulations using Density Functional Theory (DFT) as implemented in the Vienna Ab Initio Simulation Package (VASP) environment. In addition, we will detail an experiment from the literature that uses X- ray Photoelectron Spectroscopy on multiple samples to infer and quantify the band alignment between different materials of interest to us. We aim in this study to anticipate the band alignment in interfaces involving materials at the cutting edge of research. Our hope is to set a theoretical ground for future experimental studies on this same matter in parallel to the current efforts to improve the quality and stability of wurtzite BAlN and BGaN alloy crystals.
Date of AwardApr 2020
Original languageEnglish (US)
SupervisorXiaohang Li (Supervisor)


  • III-Nitride
  • Band Alignment
  • Semiconductors
  • Boron
  • Density Functional Theory

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