Analysis and atomic simulation of electron structures and defects in ZnO nano-crystal for its optimal doping with Al

Mohammadnejad, Shahram; Rezaie, Mahdiyar Nouri

Abstract

Electrical and structural properties of zinc oxide (ZnO) unit cell and aluminum doped ZnO (AZO) super cell have been studied using density functional theory (DFT) and SIESTA package. According to the calculation of the formation energies for vacancy of Zn and O, it is observed that vacancy of O atom in Zn-rich and vacancy of Zn in O-rich conditions are more probable and stable. For AZO structure, it has been acquired that Zn atom tends to be substituted by Al in Zn-rich and O-rich conditions and creates n-type semiconductor. Finally, the electron density of states (DOS) and defects energies for the structures have been investigated.

Citation

Mohammadnejad, S., & Rezaie, M. N. (2017). Analysis and atomic simulation of electron structures and defects in ZnO nano-crystal for its optimal doping with Al. In 2017 IEEE 4th International Conference on Knowledge-Based Engineering and Innovation (KBEI). https://doi.org/10.1109/kbei.2017.8324947

• Conference Name: 2017 IEEE 4th International Conference on Knowledge-Based Engineering and Innovation (KBEI)
• Conference Location: Tehran, Iran
• Start Date: Dec 22, 2017
• Online Publication Date: Mar 26, 2018
• Publication Date: 2017
• Deposit Date: Dec 15, 2023
• Publisher: Institute of Electrical and Electronics Engineers
• Book Title: 2017 IEEE 4th International Conference on Knowledge-Based Engineering and Innovation (KBEI)
• ISBN: 9781538626412
• DOI: https://doi.org/10.1109/kbei.2017.8324947
• Public URL: https://durham-repository.worktribe.com/output/2027494