Investigating Structural Properties and Bandgap Effect of Doping Zinc Oxide with Hafnium: A DFT Approach
DOI:
https://doi.org/10.47672/ejps.3013Keywords:
Density-Functional Theory (DFT), , First Principal Calculations, , Alloys,, Electronic Structure, , DOS Band StructureAbstract
Purpose: This study used the density functional theory (DFT) to investigate the characteristics of Hf-doped ZnO in a hexagonal structural phase.
Methodology: First-principles calculations were employed in studying the structural, electronic, and optical properties of Hf-doped ZnO at the Zn site. The progression of the physical properties of the daughter nuclei in the Zn0.5Hf0.5O alloy was also comprehensively examined using the full-potential linearized augmented-plane-wave (FP-LAPW) method within DFT.
Findings: Variations in the lattice parameters of the ZnO and Zn_0.5 Hf_0.5 O alloy as well as the calculated 84.3 % difference in Bulk moduli values for these materials are indications of local structural distortions in the ZnO lattice and the production of secondary Hf phases. A 50 % doping of ZnO with Hf shifted the system’s equilibrium volume to about 425 〖a.u〗^3 indicating that the Hf-doped system has lower resistance to volume deformation. The Density of States (DOS) values and contributions from individual orbitals indicate that ZnO is a material of bandgap value 0.61 eV and behaves as a semiconductor, whereas the alloy 〖(Zn〗_0.5 Hf_0.5 O) is a conductor with a high DOS(3.18 states/eV) and strong electronic activity likely to display high electrical conductivity due to electronic transitions.
Recommendation: The obtained values of the refractive index n and extinction coefficient k indicate that Hf doping significantly modifies the optical properties of ZnO, alters its dielectric response, refractive index, extinction coefficient, and optical absorption, and that incorporating Hf into the ZnO lattice can impact on its electronic structure and electronic transitions for possible optoelectronics applications.
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