THE EFFECT OF ELECTRONIC AND MAGNETIC PROPERTIES DUE TO Mg AND Fe DOPED ZnO: DENSITY FUNCTIONAL THEORY (DFT)

• Main Author: Shafira Erlyanti, Adelya
• Format: Final Project
• Language: Indonesia
• Subjects: Fisika
• Online Access: https://digilib.itb.ac.id/gdl/view/37873
• Institution: Institut Teknologi Bandung

ZnO with wurtzite structure is studied by density functional theory (DFT). To study the effect on electronic and magnetic properties of wurtzite ZnO-based systems due to Mg and Fe doped is perform using the generalized gradient approximation (GGA). First, we compare the electronic properties of pure ZnO system using GGA and GGA + U (U-Zn 3d = 10 eV and U-O 2p = 7 eV). The pure system shows the n-type semiconductor behavior with the bandgaps (Eg) of 0.77 and 3.35 eV for GGA and GGA + U methods, respectively. Hence, Eg is comparable with the experimental Eg (~3.37 eV) using the term U. Then, we calculated the wurtzite MgxZn1-xO and FexZn1-xO (x = 3.125%) systems using GGA + U method. As the results, MgxZn1-xO system shows non-magnetic n-type semiconductor behaviors. The nonmagnetic behavior is indicated by the symmetric curve of density of states (DOS). Interestingly, we find the widening Eg up to higher concentration. On the other hand, FexZn1- xO system exhibits the ferromagnetic n-type metallic behaviors. The ferromagnetism is shown by the asymmetric curve of DOS and is mainly contributed by Fe 3d site. The electron’s distribution show half-metallic properties. Our result emphasizes the significant tuning of electronic and magnetic properties of ZnO and opens a possibilty application of FexZn1-xO system in spintronics, DMS and MgxZn1-xO in solar cell, photodetector, and etc. But oxygen’s vacancy in Mg:ZnO and Fe:ZnO are not make a good result for device application.