The Twelve-Line 1.682 eV Luminescence Center in Diamond and the Vacancy-Silicon Complex

Abstract

Ab initio cluster methods are used to investigate vacancy-impurity complexes in diamond. We assign the 1.682 eV, twelve-line optical band to a vacancy-Si complex which has a very unusual, possibly unique structure with a Si atom at the center of a split vacancy. The method also successfully accounts for the 1.945, 2.156, and 2.985 eV optical transitions in trigonal vacancy-N defects and estimates of radiative lifetimes are given.