Materials Science Forum, Vol.353-356, 421-426, 2001
Theory of hydrogen in silicon carbide
Interaction of hydrogen atoms is considered with the "perfect" lattice and with isolated vacancies (V)? by means of ab initio model calculations in 3C- and 4H-SiC. We find that interstitial atomic hydrogen acts as a relatively shallow donor in 3C- and as an amphoteric trap in 4H-SiC. Only two H atoms can be accomodated by V(C) and (V(C) + nH) complexes are hole traps (n=1,2). V(Si) can in principle be saturated with W but (V(Si) + nH) complexes are electron traps for n = 1,2. We predict high concentration of mobile, compensating H(i)(+) centers in p-type material. In n-type SiC the stable form of interstitial hydrogen is H(2) (with low solubility) and the dominant hydrogen defects are (V(Si) + nH) traps. H(i) is attracted by shallow accepters and (V(Si) + H) but not by shallow donors or (V(C) + H). Spectroscopic properties of H-related defects have been calculated. We propose that the T5 center is more likely to arise from (V(C) + 2H)(+) than from V(C)(+).
Keywords:compensation;hydrogen concentration;interstitial H;passivation;T5 center;vacancy-hydrogen complex