Abstract
By using the first principle method based on density functional theory (DFT), a study on the electronic structure and the ferromagnetic stability in C-doped (112¯0) ZnO thin films was conducted. It was found that the thin films have a FM ground state for a majority of configurations. It was also found that C atoms in the thin films have a clear clustering tendency. The ferromagnetism (FM) can be attributed to the coupling between C energy levels. The results showed that oxygen vacancies cannot stabilize the FM coupling of C-doped ZnO thin films. However, zinc vacancies can stabilize the FM coupling of the thin films, which indicates that hole-carriers play a crucial role in the observed FM behavior. In addition, the strain effect on the FM of C-doped ZnO thin films was also analyzed.
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