Vol. 1 No. 1 (2024): Volume 1, Issue 1, Year 2024
Articles

A Dual Approach Involving Empirical Charecterization and DFT Calculation to Elucidate the Impact of Mn Doping on ZnO Nanoparticles

Adithya S. Kamath
Department of Physics, Amrita School of Physical Sciences Coimbatore, Amrita Vishwa Vidyapeetham, Tamil Nadu, India
Kaustubh Banerjee
Department of Physics, Amrita School of Physical Sciences Coimbatore, Amrita Vishwa Vidyapeetham, Tamil Nadu, India
Kathirvel P
GRD Centre for Materials Research, Department of Physics, PSG College of Technology, Coimbatore, Tamil Nadu 641004, India
Lakshmi Mohan
Department of Physics, Amrita School of Physical Sciences Coimbatore, Amrita Vishwa Vidyapeetham, Tamil Nadu, India

Published 2024-07-30

Keywords

  • ZnO,
  • Mn-doping,
  • DFT,
  • First Principle

How to Cite

S. Kamath, A., Banerjee, K., P, K., & Mohan, L. (2024). A Dual Approach Involving Empirical Charecterization and DFT Calculation to Elucidate the Impact of Mn Doping on ZnO Nanoparticles. Proceedings of the Asian Research Association, 1(1), 126-138. https://doi.org/10.54392/ara24114

Abstract

This work used a twofold method to investigate the effects of manganese (Mn) doping on zinc oxide (ZnO) nanoparticles. Density Functional Theory (DFT)-based theoretical computations and experimental characterisation are combined in this study. The first emphasis is on the analysis of experimental data from ZnO nanoparticles doped with Mn that were generated by a straightforward co-precipitation process. The purpose of this analysis is to disclose the impact of Mn doping in relation to pure ZnO nanoparticles. DFT calculations are used to offer a theoretical basis for the observed behavior, complementing the experimental results. The study employs typical DFT methods for energy convergence, structural optimization, band-gap computations and Density of States (DoS) analysis. The purpose of these calculations is to clarify the structural and electrical characteristics of ZnO's wurtzite crystal structure. The study includes a Hubbard-U adjustment in recognition of the widely acknowledged underestimating of bandgap values by standard DFT. The bandgap predictions for the Mn-doped ZnO nanoparticles are improved with the help of this adjustment.The samples prepared where characterised for its morphological, optical, structural and dielectric analysis. The X-ray diffraction data confirmed hexagonal wurtzite structure. The SEM and EDAX were used to confirm composition and morphology and hexagonal disc-like structures were observed. The PL showed intense green and faint blue emissions. The dielectric studies were performed, and Mn-doping showed clear influence in results.

References

  1. N. M. Rohith, P. Kathirvel, S. Saravanakumar, L. Mohan, Influence of Ag doping on the structural, optical, morphological and conductivity characteristics of ZnO nanorods, Optik (Stuttg), 172, (2018) 940–952. https://doi.org/10.1016/j.ijleo.2018.07.045
  2. Ü. Özgür, Y.I. Alivov, C. Liu, A. Teke, M.A. Reshchikov, S. Doğan, V. Avrutin, S.J. Cho, A.H. Morkoç, A comprehensive review of ZnO materials and devices, Journal of Applied Physics, 98(4), (2005) 1–103. https://doi.org/10.1063/1.1992666
  3. K. Harun, N.A. Salleh, B. Deghfel, M. K. Yaakob, A. A. Mohamad, DFT + U calculations for electronic, structural, and optical properties of ZnO wurtzite structure: A review, Results in Physics, 16, (2020) 102829. https://doi.org/10.1016/j.rinp.2019.102829
  4. M.V. Gallegos, C.R. Luna, M.A. Peluso, L.C. Damonte, J.E. Sambeth, P.V. Jasen, Effect of Mn in ZnO using DFT calculations: Magnetic and electronic changes, Journal of Alloys and Compounds, 795, (2019) 254–260. https://doi.org/10.1016/j.jallcom.2019.05.044
  5. P. Debye, Zerstreuung von Röntgenstrahlen, Annalen der Physik, 351(6), (1915) 809–823. https://doi.org/10.1002/andp.19153510606
  6. N.W. Gregory, Elements of X-Ray Diffraction, Journal of the American Chemical Society, 79(7), (1957) 1773–1774. https://doi.org/10.1021/ja01564a077
  7. U. Seetawan, S. Jugsujinda, T. Seetawan, C. Euvananont, C. Junin, C. Thanachayanont, P. Chainaronk V. Amornkitbamrung, Effect of annealing temperature on the crystallography, particle size and thermopower of bulk ZnO, Solid State Sciences, 13(8), (2011) 1599–1603. https://doi.org/10.1016/j.solidstatesciences.2011.06.007
  8. P. Kubelka, New contributions to the optics of intensely light-scattering materialsJournal of the Optical Society of America, 38(5), (1948) 448–457. https://doi.org/10.1364/JOSA.38.000448
  9. R. A. (Robert A. Smith, ‘Semiconductors’, p. 523, 1978.
  10. W. Mönch, (2001) Semiconductor Surfaces and Interfaces, Springer Series in Surface Sciences, Springer Berlin. https://doi.org/10.1007/978-3-662-04459-9
  11. S. Sagadevan, K. Pal, Z.Z. Chowdhury, M.E. Hoque, Structural, dielectric and optical investigation of chemically synthesized Ag-doped ZnO nanoparticles composites, Journal of Sol-Gel Science and Technology, 83(2), (2017) 394–404. https://doi.org/10.1007/s10971-017-4418-8
  12. S.K. Barik, R.N.P. Choudhary, A.K. Singh, AC impedance spectroscopy and conductivity studies of Ba0.8Sr0.2TiO3 ceramics, Advanced Materials Letters, 2(6), (2011) 419–424. https://doi.org/10.5185/amlett.2011.2228
  13. R. Tripathi, A. Kumar, C. Bharti, T.P. Sinha, Dielectric relaxation of ZnO nanostructure synthesized by soft chemical method, Current Applied Physics, 10(2), (2010) 676–681. https://doi.org/10.1016/j.cap.2009.08.015