Enhanced Dielectric and Conductive Properties of ZnO via Transition Metal Doping a Computational Study for Advanced Materials
Rasool Akhtar Alias OSAMA, Hannah LEVENE, Graham WOOD, Peter LOMAX, Rebecca CHEUNG
Abstract. The study employs first-principles calculations to investigate the doping of transition metals in the crystal structure of ZnO. The dielectric and conductive properties of the material are enhanced by the addition of these dopants. The changes of properties of ZnO in modeling is carried out by the use of Material Studio and simulation in CASTEP. In this study, the atoms of Manganese (Mn) and Indium (In) are replaced by the atoms of Zinc (Zn). Some of the aspects that we are interested in are the X-ray diffraction spectra, band structure and optical properties, including conductivity and dielectric function. The presented computational study is promising and can be used as an excellent source of information in experimental studies in the future.
Keywords
Doped ZnO, Band Structure, Optics, Computational Study, XRD Spectra, Elastic Constants
Published online 11/8/2026, 5 pages
Copyright © 2026 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: Rasool Akhtar Alias OSAMA, Hannah LEVENE, Graham WOOD, Peter LOMAX, Rebecca CHEUNG, Enhanced Dielectric and Conductive Properties of ZnO via Transition Metal Doping a Computational Study for Advanced Materials, Materials Research Proceedings, Vol. 73, pp 18-22, 2026
DOI: https://doi.org/10.21741/9781644904459-4
The article was published as article 4 of the book Mechanics of Advanced Materials and Structures
Content from this work may be used under the terms of the Creative Commons Attribution 3.0 license. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
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