The ring hexavacancy (V6) has been found by previous theoretical modeling to be a particularly stable defect, but it has not been identified with any observed center to date. Here, we use ab initio calculations to derive the structure and properties of two forms of V6H2 and identify these defects with the trigonal optical centers B41 and B171, which are known to contain two hydrogen atoms in equivalent and inequivalent sites, respectively. It follows from the calculations that V6 should also be optically active and we identify it with the B480 (J line) center. This allows us to place the acceptor level of V6 at Ec−0.04 eV.
- ring hexavacancy
- ab initio calculations
- trigonal optical centers
Hourahine, B., Jones, R., Safonov, A. N., Öberg, S., Briddon, P. R., & Estreicher, S. K. (2000). Identification of the hexavacancy in silicon with the B_4^80 optical center. Physical Review B (Condensed Matter), 61(19), 12594-12597. https://doi.org/10.1103/PhysRevB.61.12594