Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films

Kholtobina, AS; Kovaleva, EA; (...); Kuzubov, AA. NANOMATERIALS.

The atomic and electronic structure of vanadium phosphide one- to four-atomic-layer thin films and their composites with zinc oxide substrate are modelled by means of quantum chemistry. Favorable vanadium phosphide to ZnO orientation is defined and found to remain the same for all the structures under consideration. The electronic structure of the composites is analyzed in detail. The features of the charge and spin density distribution are discussed.