In:
Materials Science Forum, Trans Tech Publications, Ltd., Vol. 717-720 ( 2012-5), p. 205-210
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 fractionally form a complex with carbon vacancy in hexagonal SiC even under thermal equilibrium. If the metal impurity is implanted into SiC or when many carbon impurities exist during the growth of SiC then complex formation between 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 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.
Type of Medium:
Online Resource
ISSN:
1662-9752
DOI:
10.4028/www.scientific.net/MSF.717-720
DOI:
10.4028/www.scientific.net/MSF.717-720.205
Language:
Unknown
Publisher:
Trans Tech Publications, Ltd.
Publication Date:
2012
detail.hit.zdb_id:
2047372-2