DFT calculation of ZnO iron doped optical and optoelectronic properties using quantum espresso

Title : DFT calculation of ZnO iron doped optical and optoelectronic properties using quantum espresso

Abstract:

Incorporation of Fe ions into the ZnO host matrix, leading to the adjustment of optical band gap and photoluminescence properties. To substantiate our experimental findings, we conducted computational analyses using Quantum espresso, first-principle calculations based on density functional theory. The examination focused on the effects of substitutional doping of Fe on the Zn site within a 3×3×1 supercell of the wurtzite ZnO crystal structure, considering different concentration levels (4%) and its impact on structural and electronic properties. Formation energy calculations revealed that the ZnO crystal structure is thermally stable, with enhanced stability achieved through Fe doping [1,2]. The lattice constant of Fe-doped ZnO crystal structures exhibited a slight decrease, resulting in an increased electronic band gap, consistent with our experimental observations. Furthermore, our analysis demonstrated that Fe doping at the cation site in the wurtzite ZnO crystal structure effectively tunes the band gap to a larger value. Fe doping was identified as a significant contributor to the improvement of electronic properties. Finally, antibacterial tests revealed enhanced antibacterial activity of Fe- doped ZnO nanoparticles, suggesting a correlation with the improved structural, optical, and photoluminescence properties observed in our study.

Biography:

Hassan Idriss Abaker Idriss, did his Ph.D in Physics from the Department of Physics, Faculty of Science, Sudan University of Science and Technology (Sustech), in 2017 on Synthesis and characterizations of carbon nanotubes CNT using CVD and SEM. Also; He completed his MSc in Applied physics, University Malaya, Kuala Lumpur Malaysia 2009. He have been conducted his MSc project on nanomaterial morphological studies of Anodic Aluminum oxide (AAO) membrane using fractal methods. During his studies, he have exposed to handle a few instruments such as CVD, SEM, MBE, and some software programs. Besides that, he already collected & learned about several articles related to nanomaterials and other Nanotech’s in general. He worked as TA, Lecturer at International University of Africa IUA since graduate and lastly at Sudan International University SIU; both in Khartoum-Sudan. Besides that he was director and researcher at Africa City of Technology, Center of Nanotechnology in Khartoum Bahri, Sudan.