The full-potential linearized augmented plane wave (FLAPW) method developed by Freeman’s group at NU can treat a single slab geometry for electronic structure calculations of films in collaboration with Mason and Marks. The FLAPW calculations yield 5.62 eV and 4.78 eV work functions for NiO (001) and ZnO (1010) films, respectively. This information is very important for various applications such as organic light emitting diodes and solar cells. The surface of NiO films, which is important for determining work function, may show different magnetic and electronic properties compared to the bulk NiO. The calculated work functions for NiO and ZnO films are in good agreement with the available experimental data, 5.40 eV and 4.53 eV, respectively.
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