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

Main Article Content

Rezhaw A. Qadr
Dlear R. Saber
https://orcid.org/0000-0002-8228-8743
Shujahadeen B. Aziz

Abstract

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.

Article Details

How to Cite
1.
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: https://ijp.uobaghdad.edu.iq/index.php/physics/article/view/991
Section
Articles

References

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: https://doi.org/10.1016/j.matpr.2020.10.238

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: https://doi.org/10.1016/j.physb.2018.02.026

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: https://doi.org/10.1007/s00894-012-1510-4

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: https://doi.org/10.1016/B978-0-12-819723-3.00033-0

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: https://doi.org/10.1088/0034-4885/72/12/126501

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: https://doi.org/10.1595/205651320X15694993568524

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: https://doi.org/10.1016/j.mejo.2008.06.085

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: https://doi.org/10.1016/B978-0-12-818900-9.00010-3

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: https://doi.org/10.1080/10584587.2017.1331104

Rahman F., Zinc oxide light-emitting diodes: a review. Optical Engineering, 2019. 58(1): pp. 1-20. DOI: https://doi.org/10.1117/1.OE.58.1.010901

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: https://doi.org/10.1016/j.physe.2019.113602

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: https://doi.org/10.1016/j.optcom.2013.01.073

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: https://doi.org/10.1016/j.rser.2016.11.273

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: https://doi.org/10.1016/j.ceramint.2016.03.238

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: https://doi.org/10.1016/j.jallcom.2013.11.066

Aroutiounian V., Zinc Oxide Gas Sensors. Journal of Contemporary Physics, 2020. 55(4): pp. 323-333. DOI: https://doi.org/10.3103/S1068337220040040

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: https://doi.org/10.1039/C9TC01581G

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: https://doi.org/10.1016/j.optmat.2006.09.011

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: https://doi.org/10.1088/0256-307X/26/7/077801

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: https://doi.org/10.1016/j.mssp.2013.04.015

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: https://doi.org/10.1007/s11082-016-0430-4

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: https://doi.org/10.1016/j.rinp.2019.102649

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: https://doi.org/10.1524/zkri.220.5.567.65075

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: https://doi.org/10.1103/RevModPhys.64.1045

Perdew J.P., Burke K., and Ernzerhof M., Generalized gradient approximation made simple. Physical review letters, 1996. 77(18): pp. 3865-3868. DOI: https://doi.org/10.1103/PhysRevLett.77.3865

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: https://doi.org/10.1016/j.commatsci.2012.07.031

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: https://doi.org/10.1142/S0217984913502047

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: https://doi.org/10.1039/C8TA11250A

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: https://doi.org/10.1103/PhysRevB.16.1748

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: https://doi.org/10.1103/PhysRevB.52.R14316

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: https://doi.org/10.1016/j.ijleo.2021.167555

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: https://doi.org/10.1016/j.vacuum.2019.109127

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: https://doi.org/10.1021/jp811507r

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: https://doi.org/10.1016/j.ssc.2012.03.016

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: https://doi.org/10.1016/j.vacuum.2021.110062

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: https://doi.org/10.3390/ma14030604