A Computational Study of the Properties of Pure, Adsorbed, and Doped Zinc Oxide With Copper and Nickel Atoms
Abstract
Zinc oxide (ZnO), a promising n-type semiconductor with hexagonal-layered structure, has attracted significant attention due to its versatile applications in optical and electronic devices, including field-effect transistors, nanogenerators, LEDs, laser diodes, and solar cells. Despite extensive research on pure ZnO, the effects of doping with transition metals like copper (Cu) and nickel (Ni) on its electronic properties remain underexplored. This study investigates the electronic properties of pure ZnO, ZnO doped with Cu and Ni, and ZnO co-doped with Cu and Ni using Density Functional Theory (DFT) and the GGA-PBE approximation (CASTEP). Results reveal that Cu and Ni preferentially adsorb above oxygen sites on the ZnO surface, altering its electronic structure. Pure ZnO exhibited a band gap of 1.68 eV with a bond length of 1.89 Å. Upon Cu adsorption, the gap reduced to 0.11 eV with a bond length of 1.97 Å, while Ni adsorption resulted in a 0.862 eV gap and a 2.03 Å bond length. Doping ZnO with Cu eliminated the band gap, making it conductive with a bond length of 1.888 Å, whereas Ni doping narrowed the gap to 0.369 eV with a bond length of 1.85 Å. These findings underscore the potential of Cu- and Ni-doped ZnO for enhanced electronic applications by tuning the band gap, paving the way for advances in nanoscale device engineering.
Downloads
References
[2] Y. V. Kaneti, et al., "Crystal Plane-Dependent Gas-Sensing Properties of Zinc Oxide Nanostructures: Experimental and Theoretical Studies," Journal of Materials Chemistry A, vol. 16, no. 23, pp. 11471–11480, 2014.
[3] H.-J. Kim and J.-H. Lee, "Highly Sensitive and Selective Gas Sensors Using p-Type Oxide Semiconductors: Overview," Sensors and Actuators B: Chemical, vol. 192, pp. 607–627, 2014.
[4] M. Hjiri, et al., "Al-Doped ZnO for Highly Sensitive CO Gas Sensors," Sensors and Actuators B: Chemical, vol. 196, pp. 413–420, 2014.
[5] M. Hjiri, et al., "CO and NO2 Selective Monitoring by ZnO-Based Sensors," Materials Science in Semiconductor Processing, vol. 3, no. 3, pp. 357–369, 2013.
[6] S. Zhao, et al., "Complex-Surfactant-Assisted Hydrothermal Synthesis of One-Dimensional ZnO Nanorods for High-Performance Ethanol Gas Sensor," Journal of Alloys and Compounds, vol. 286, pp. 501–511, 2019.
[7] H. Yuan, et al., "ZnO Nanosheets Abundant in Oxygen Vacancies Derived from Metal-Organic Frameworks for ppb-Level Gas Sensing," Advanced Functional Materials, vol. 31, no. 11, p. 1807161, 2019.
[8] M. H. Huang, et al., "Room-Temperature Ultraviolet Nanowire Nanolasers," Science, vol. 292, no. 5523, pp. 1897–1899, 2001.
[9] Z. J. Tu, "First-Principles Study on Physical Properties of a Single ZnO Monolayer with Graphene-Like Structure," Journal of Computational and Theoretical Nanoscience, vol. 7, no. 6, pp. 1182–1186, 2010.
[10] S. Ghosh, et al., "Study of ZnO and Ni-Doped ZnO Synthesized by Atom Beam Sputtering Technique," Journal of Applied Physics, vol. 90, pp. 765–769, 2008.
[11] S. Singh, N. Rama, and R. Rao, "Influence of d–d Transition Bands on Electrical Resistivity in Ni Doped Polycrystalline ZnO," Applied Physics Letters, vol. 88, no. 22, 2006.
[12] I. Z. A. Hassan and S. M. J. Nayif, "Computational Study of the Effect of Adsorbed Lithium on Solid-State Hydrogen Storage Capacity of Pristine and Boron-Doped Graphene," Kurdistan Journal of Applied Sciences, vol. 15, no. 4, 2020.
[13] I. Z. Hassan, et al., "DFT Study of Hexagonal Boron Nitride Electronic Properties Using Different Types of Exchange Correlation Functionals," Applied Physics A: Materials Science and Processing, vol. 61, no. 10, pp. 840–845, 2023.
[14] R. Ahmed and I. Hassan, "Study of the Electronic Properties of Pure Nanostructured Hexagonal Zinc Oxide by DFT Method," Al-Kitab Journal for Pure Sciences, vol. 7, no. 2, pp. 78–88, Oct. 2023.
[15] J. Zhang, et al., "Ni-Decorated ZnO Monolayer for Sensing CO and HCHO in Dry-Type Transformers: A First-Principles Theory," Sensors, vol. 10, no. 8, p. 307, 2022.
[16] G. Rao, et al., "Adsorption Mechanism of Graphene-Like ZnO Monolayer Towards CO2 Molecules: Enhanced CO2 Capture," Nanotechnology, vol. 27, no. 1, p. 015502, 2015.
This work is licensed under a Creative Commons Attribution 4.0 International License.
