Articles
  • A first-principles approach to investigating the effects of Be, Mg and Zn on intrinsic n-type GaN systems 
  • Sung-Ho Leea, Jeong Ho Ryua, Yoon-Suk Kimb, Yongsoo Oha and Yong-Chae Chungc,*
  • a AM Lab, Samsung Electro-Mechanics, Suwon, Kyunggi-Do 443-743, South Korea b Department of Computational Materials Physics, University of Vienna, Sensengasse 8/12, A-1090 Wien, Austria cDepartment of Materials Science and Engineering, Hanyang University, Seoul 133-791, South Korea
Abstract
The effects of p-type dopants on the structural and electronic properties of n-type intrinsic GaN systems were investigated using a first-principles approach. Nitrogen vacancies and oxygen substitutions were intentionally used to obtain an n-type intrinsic GaN system. The formation energy of the Be-doped n-type intrinsic GaN system based on nitrogen vacancies depended strongly on concentration, with a maximum energy difference of 4.87 eV. The incorporation of metallic cations (Be, Mg, and Zn) led to the formation of a p-type GaN system with desirable electronic properties that were attributed to charge transfer from partially occupied Ga-, N-, and O-s states to the p states of the metallic cations.

Keywords: First-principles; GaN; LED; Be doping; Mg doping; Zn doping

This Article

  • 2010; 11(2): 273-276

    Published on Apr 30, 2010