Theoretical Investigations of Electronic and Optical Properties of Vanadium Doped Wurtzite Zinc Oxide from First Principle Calculation Method

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Rezhaw A. Qadr
Dlear R. Saber
Shujahadeen B. Aziz


In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the bandgap energy decreases from 3.331 to 2.043 eV as seen by the band diagram. PDOS diagram was utilized to get the insight of the electronic structure of the atoms and the amount to which all energy bands contribute to a particular orbit of the atoms. As the V content grew, so did the PDOS for all of the states. The manipulation of bandgaps was carried out in a way that narrowing the bandgaps occurs, resulting in a redshift of the absorption spectrum in the IR region. At lower photon energies, the imaginary and real parts dielectric functions have increased. The effectiveness of V atoms on transmissivity especially in the low energy region of the V-doped ZnO perovskite has been verified compared to the other theoretical results.

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Qadr RA, Saber DR, Aziz SB. Theoretical Investigations of Electronic and Optical Properties of Vanadium Doped Wurtzite Zinc Oxide from First Principle Calculation Method. IJP [Internet]. 2022 Jun. 1 [cited 2022 Jun. 29];20(2):38-52. Available from:


Sharma D.K., Shukla S., Sharma K.K., and Kumar V., A review on ZnO: Fundamental properties and applications. Materials Today: Proceedings, 2022. 49(8): pp. 1-8. DOI:

Hou Q., Xi D., Li W., Jia X., and Xu Z., First-principles research on the optical and electrical properties and mechanisms of In-doped ZnO. Physica B: Condensed Matter, 2018. 537: pp. 258-266. DOI:

Song D.M., Wang T.H., and Li J.C., First principles study of periodic size dependent band gap variation of Cu doped ZnO single-wall nanotube. Journal of molecular modeling, 2012. 18(12): pp. 5035-5040. DOI:

Wong C.P.P., Juan J.C., Lai C.W., Johan M.R., and Lee K.M., Zinc Oxide Nanomaterials-Based Supercapacitors. Encyclopedia of Energy Storage, 2020. 4: pp. 374-381. DOI:

Janotti A. and Van de Walle C.G., Fundamentals of zinc oxide as a semiconductor. Reports on progress in physics, 2009. 72(12): pp. 1-29. DOI:

Vyas S., A short review on properties and applications of ZnO based thin film and devices. Johnson Matthey Technology Review, 2020. 64(2): pp. 202-218. DOI:

Sahal M., Hartiti B., Ridah A., Mollar M., and Mari B., Structural, electrical and optical properties of ZnO thin films deposited by sol–gel method. Microelectronics Journal, 2008. 39(12): pp. 1425-1428. DOI:

Jangir L.K., Kumari Y., and Kumari P., Zinc oxide-based light-emitting diodes and lasers, in Nanostructured Zinc Oxide. 2021, Elsevier. p. 351-374. DOI:

Luan Z., Sun D., Tan C., Tian X., and Huang Y., First-principles calculations of electronic structure and optical properties of Be-doped ZnO monolayer. Integrated Ferroelectrics, 2017. 179(1): pp. 84-94. DOI:

Rahman F., Zinc oxide light-emitting diodes: a review. Optical Engineering, 2019. 58(1): pp. 1-20. DOI:

Chen H., Qu Y., Sun L., Peng J., and Ding J., Band structures and optical properties of Ag and Al co-doped ZnO by experimental and theoretic calculation. Physica E: Low-dimensional Systems Nanostructures, 2019. 114: pp. 1-6. DOI:

Wang Q.-B., Zhou C., Wu J., and Lü T., A GGA+ U study of the optical properties of vanadium doped ZnO with and without single intrinsic vacancy. Optics Communications, 2013. 297: pp. 79-84. DOI:

Vittal R. and Ho K.-C., Zinc oxide based dye-sensitized solar cells: A review. Renewable Sustainable energy reviews, 2017. 70: pp. 920-935. DOI:

Tan C., Sun D., Xu D., Tian X., and Huang Y., Tuning electronic structure and optical properties of ZnO monolayer by Cd doping. Ceramics International, 2016. 42(9): pp. 10997-11002. DOI:

Xia C., Wang F., and Hu C., Theoretical and experimental studies on electronic structure and optical properties of Cu-doped ZnO. Journal of alloys compounds, 2014. 589: pp. 604-608. DOI:

Aroutiounian V., Zinc Oxide Gas Sensors. Journal of Contemporary Physics, 2020. 55(4): pp. 323-333. DOI:

Xie A., Yang D., Li X., and Zeng H., Lattice restraint induced ultra-large bandgap widening of ZnO nanoparticles. Journal of Materials Chemistry C, 2019. 7(29): pp. 8969-8974. DOI:

Maensiri S., Masingboon C., Promarak V., and Seraphin S., Synthesis and optical properties of nanocrystalline V-doped ZnO powders. Optical Materials, 2007. 29(12): pp. 1700-1705. DOI:

Li-Wei W., Zheng X., Li-Jian M., Teixeira V., Shi-Geng S., and Xu-Rong X., Influence of concentration of vanadium in zinc oxide on structural and optical properties with lower concentration. Chinese Physics Letters, 2009. 26(7): pp. 1-4. DOI:

Gherouel D., Dabbous S., Boubaker K., and Amlouk M., Vanadium doping patterns in ZnO lattices in the lattice compatibility theory framework. Materials science in semiconductor processing, 2013. 16(6): pp. 1434-1438. DOI:

Abaira R., El Ghoul J., Fabbri F., Matoussi A., ElMir L., and Salviati G., Synthesis and enhanced effect of vanadium on structural and optical properties of zinc oxide. Optical Quantum Electronics, 2016. 48(2): pp. 1-10. DOI:

Dai J., Suo Z., Li Z., and Gao S., Effect of Cu/Al doping on electronic structure and optical properties of ZnO. Results in Physics, 2019. 15: pp. 1-7. DOI:

Clark S.J., Segall M.D., Pickard C.J., Hasnip P.J., Probert M.I., Refson K., and Payne M.C., First principles methods using CASTEP. Zeitschrift für kristallographie-crystalline materials, 2005. 220(5-6): pp. 567-570. DOI:

Payne M.C., Teter M.P., Allan D.C., Arias T., and Joannopoulos a.J., Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Reviews of modern physics, 1992. 64(4): pp. 1045–1097. DOI:

Perdew J.P., Burke K., and Ernzerhof M., Generalized gradient approximation made simple. Physical review letters, 1996. 77(18): pp. 3865-3868. DOI:

Song D. and Li J., First principles study of band gap of Cu doped ZnO single-wall nanotube modulated by impurity concentration and concentration gradient. Computational materials science, 2012. 65: pp. 175-181. DOI:

Peng Y., Wei S., Xia C., and Jia Y., Electronic structures and magnetism in Cu-doped ZnO monolayer. Modern Physics Letters B, 2013. 27(28): pp. 1-9. DOI:

Hu K., Wu M., Hinokuma S., Ohto T., Wakisaka M., Fujita J.-i., and Ito Y., Boosting electrochemical water splitting via ternary NiMoCo hybrid nanowire arrays. Journal of Materials Chemistry A, 2019. 7(5): pp. 2156-2164. DOI:

Pack J.D. and Monkhorst H.J., " Special points for Brillouin-zone integrations"—a reply. J Physical Review B, 1977. 16(4): pp. 1748-1749. DOI:

Vogel D., Krüger P., and Pollmann J., Ab initio electronic-structure calculations for II-VI semiconductors using self-interaction-corrected pseudopotentials. Physical Review B, 1995. 52(20): pp. 316-319. DOI:

Razeghi M., Fundamentals of solid state engineering. 2006: Springer.

Khalil R.A., Hussain M.I., Fatima R., Hussain F., Rana A.M., Hegazy H., and Mera A., Effect of dopants on the structural, optoelectronic and magnetic properties of pristine AgGaO3 perovskite: A first principles study. Optik, 2021. 244: pp. 1-11. DOI:

Liu Y., Hou Q., Sha S., and Xu Z., Electronic structure, optical and ferromagnetic properties of ZnO co-doped with Ag and Co according to first-principles calculations. Vacuum, 2020. 173: pp. 1-34. DOI:

Li L., Wang W., Liu H., Liu X., Song Q., and Ren S., First principles calculations of electronic band structure and optical properties of Cr-doped ZnO. The Journal of Physical Chemistry C, 2009. 113(19): pp. 8460-8464. DOI:

Guo J., Zhou W., Xing P., Yu P., Song Q., and Wu P., Structural, magnetic and optical properties of vanadium doped zinc oxide: Systematic first-principles investigations. Solid state communications, 2012. 152(11): pp. 924-928. DOI:

Li Z., Li J., Lei J., Xiong M., Wang N., and Zhang S., First-principles study of structure, electrical and optical properties of Al and Mo co-doped ZnO. Vacuum, 2021. 186: pp. 1-10. DOI:

Mondal A.K., Mohamed M.A., Ping L.K., Mohamad Taib M.F., Samat M.H., Mohammad Haniff M.A.S., and Bahru R., First-principles studies for electronic structure and optical properties of p-type calcium doped α-Ga2O3. Materials, 2021. 14(3): pp. 1-11. DOI: