FirstPrinciples Calculations of N- And P-type Doping in Wurtzite and Zincblende GaN

Yi Chia Tsai, Can Bayram

Research output: Chapter in Book/Report/Conference proceedingConference contribution


The formation energies, activation energies, and self-compensation effects of silicon (Si), germanium (Ge), carbon (C), beryllium (Be), and magnesium (Mg) in wurtzite (wz-) and zincblende (zb-) GaN are explored through a unified hybrid density-functional theory. The common donors (Si and Ge) are promising donors for both wz- and zb-GaN due to small activation energies (< 30 meV). The popular acceptor alternatives (C and Be) have smaller activation energies of 490 and 134 meV in zb-GaN relative to that of 590 and 205 meV wz-GaN, respectively. However, neither C nor Be is expected to outperform Mg as the former suffers from considerable activation energy, and a strong self-compensation effect limits the latter. Mg's activation energy in zb-GaN is 153 meV, which is lower than that of 226 meV in wz-GaN. For the selfcompensation effects, C, Si, and Ge favor the interstitial incorporation in wz-GaN than zb-GaN, while Be and Mg behave oppositely. This is attributed to the coherence between the orbital symmetry and the geometrical symmetry of the interstitial site.

Original languageEnglish (US)
Title of host publicationOxide-Based Materials and Devices XII
EditorsDavid J. Rogers, David C. Look, Ferechteh H. Teherani
ISBN (Electronic)9781510642096
StatePublished - 2021
EventOxide-Based Materials and Devices XII 2021 - Virtual, Online, United States
Duration: Mar 6 2021Mar 11 2021

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
ISSN (Print)0277-786X
ISSN (Electronic)1996-756X


ConferenceOxide-Based Materials and Devices XII 2021
Country/TerritoryUnited States
CityVirtual, Online


  • Activation Energy
  • First-Principles Calculations
  • Formation Energy
  • Ndoping
  • P-doping
  • Self-Compensation
  • Zincblende GaN

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering


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