Electronic structure and spatial distribution of the spin density of shallow nitrogen donors in the SiC lattice

Abstract

The discovery of unique magnetooptical properties of paramagnetic centers in silicon carbide, which make it possible to control spins of small arrays of centers of atomic sizes to single centers at room temperatures, using the techniques of optical detection of the magnetic resonance, posed a number of problems, among which one of the main ones is the creation of conditions under which spin relaxation effects are minimized. As studies of properties of spin nitrogen-vacancy centers in diamond showed, the main contribution to spin relaxation is made by the interaction with nitrogen donors, being a major impurity in diamond. A similar problem exists for silicon carbide, since nitrogen donors are also basic background impurities. The objective of this work is to study the spatial distribution of the spin density of nitrogen donors in two basic silicon carbide polytypes, i.e., 4H-SiC and 6H-SiC, to use this information for minimizing the interaction of nitrogen donors with paramagnetic centers in silicon carbide. The results of the study are analyzed by magnetic resonance methods; the spin density distribution on the nearest coordination spheres of nitrogen donors occupying carbon sites in silicon carbide is determined. It is concluded that paramagnetic centers in the 4H-SiC polytype, including silicon vacancies, can be more stable to the interactions with unpaired donor electrons, since electrons are not localized on the coordination sphere closest to the paramagnetic center in this case.