The Quasi‐Molecular Large Unit Cell Model in the Theory of Deep Levels in Imperfect Crystals: Point Defects in Graphitic Boron Nitride

The possibilities of the quasimolecular “large unit cell” approach in the theory of deep energy levels in imperfect solids are discussed and some general principles of its realization are formulated. The success of this approach is illustrated by the application to the defect level problem in graphitic boron nitride (vacancies and impurity carbon atoms at boron and nitrogen lattice sites are considered). The results obtained are compared with available experimental data, and possible defect models are discussed.