Transition metal defects in cubic and hexagonal polytypes of SiC: Site selection, magnetic and optical properties from AB INITIO calculations

V. Ivády, B. Somogyi, V. Zólyomi, A. Gällström, N. T. Son, E. Janzén, A. Gali

Research output: Conference contribution

2 Citations (Scopus)

Abstract

Relatively little is known about the transition metal defects in silicon carbide (SiC). In this study we applied highly convergent and sophisticated density functional theory (DFT) based methods to investigate important transition metal impurities including titanium (Ti), vanadium (V), niobium (Nb), chromium (Cr), molybdenum (Mo) and tungsten (W) in cubic 3C and hexagonal 4H and 6H polytypes of SiC. We found two classes among the considered transition metal impurities: Ti, V and Cr clearly prefer the Si-substituting configuration while W, Nb, and Mo may form a complex with a carbon vacancy in hexagonal SiC even under thermal equilibrium with similar concentration. If the metal impurity is implanted into SiC or when many carbon impurities exist during the growth of SiC then complex formation between the Si-substituting metal impurity and the carbon vacancy should be considered. This complex pair configuration exclusively prefers the hexagonal-hexagonal sites in hexagonal polytypes and may be absent in the cubic polytype. We also studied transition metal doped nano 3C-SiC crystals in order to check the effect of the crystal field on the d-orbitals of the metal impurity.

Original languageEnglish
Title of host publicationSilicon Carbide and Related Materials 2011, ICSCRM 2011
Pages205-210
Number of pages6
DOIs
Publication statusPublished - máj. 28 2012
Event14th International Conference on Silicon Carbide and Related Materials 2011, ICSCRM 2011 - Cleveland, OH, United States
Duration: szept. 11 2011szept. 16 2011

Publication series

NameMaterials Science Forum
Volume717-720
ISSN (Print)0255-5476

Other

Other14th International Conference on Silicon Carbide and Related Materials 2011, ICSCRM 2011
CountryUnited States
CityCleveland, OH
Period9/11/119/16/11

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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    Ivády, V., Somogyi, B., Zólyomi, V., Gällström, A., Son, N. T., Janzén, E., & Gali, A. (2012). Transition metal defects in cubic and hexagonal polytypes of SiC: Site selection, magnetic and optical properties from AB INITIO calculations. In Silicon Carbide and Related Materials 2011, ICSCRM 2011 (pp. 205-210). (Materials Science Forum; Vol. 717-720). https://doi.org/10.4028/www.scientific.net/MSF.717-720.205