The electronic properties of transition metal hydrogen complexes in silicon

摘要

The electrical levels of various combinations of transition metal-H_n defects in Si are calculated using spin-polarised local density functional cluster theory with an empirical correction. The shifts of these levels with H can be understood through a displacement and splitting of the gap T_2 manifold of states due to the impurity. Passive defects are identified. direct c 1999 Elsevier Science S.A. All rights reserved.