FIRST-PRINCIPLES STUDY OF Sn-DOPING EFFECTS ON THE ELECTRONIC AND OPTICAL PROPERTIES OF ZnO
DOI:
10.29303/ipr.v9i3.618Downloads
Abstract
In this work, the effects of substitutional Sn doping on the electronic and optical properties of ZnO were investigated using first-principles Density Functional Theory (DFT) calculations within the Generalized Gradient Approximation of Perdew–Burke–Ernzerhof (GGA-PBE). A 2 × 2 × 2 wurtzite ZnO supercell was employed, where Sn atoms substituted Zn atoms at concentrations of 6.25, 12.50, and 18.75% on Zn sites. Structural optimization was first carried out to obtain the relaxed atomic configurations before evaluating the electronic and optical responses of the doped systems. The calculated PBE band gap decreases from 0.82 eV for pure ZnO to 0.71, 0.55, and 0.38 eV, respectively, indicating a significant modification of the electronic structure after doping. Density of states (DOS) analysis indicates that Sn-derived electronic states emerge near the conduction-band region, leading to modifications of the band-edge structure and enhanced electronic transitions. Optical calculations further reveal increased low-energy absorption and a shift of the optical response toward the visible-light region after Sn incorporation, suggesting improved light-harvesting capability. Although the absolute band-gap values are underestimated compared with experiment, the observed trend provides meaningful insight into the role of Sn concentration in tuning ZnO properties. These results demonstrate that substitutional Sn doping is an effective strategy for tuning the electronic and optical properties of ZnO and improving its potential for visible-light optoelectronic and photovoltaic applications.
Keywords:
Sn-doped ZnO Density Functional Theory electronic properties optical propertiesReferences
[1] A. Ajagekar and F. You, “Variational quantum circuit learning-enabled robust optimization for AI data center energy control and decarbonization,” Advances in Applied Energy, vol. 14, p. 100179, Jul. 2024.
[2] N. Siva, D. Sakthi, S. Ragupathy, V. Arun, and N. Kannadasan, “Synthesis, structural, optical, and photocatalytic behavior of Sn-doped ZnO nanoparticles,” Materials Science and Engineering: B, vol. 253, p. 114497, Mar. 2020.
[3] R. Shashanka, H. Esgin, V. M. Yilmaz, and Y. Caglar, “Fabrication and characterization of green synthesized ZnO nanoparticle-based dye-sensitized solar cells,” Journal of Science: Advanced Materials and Devices, vol. 5, no. 2, pp. 185–191, Jun. 2020.
[4] B. Flores, M. Guzman, O. Chumpitaz, S. Flores, A. Rodriguez, and J. E. Herrera, “Crystallographic and optical properties of ZnO nanoparticles prepared by two different methods,” Applied Physics A 2025 131:4, vol. 131, no. 4, pp. 1–13, Mar. 2025.
[5] P. Junlabhut, W. Mekprasart, R. Noonuruk, K. Chongsri, and W. Pecharapa, “Characterization of ZnO:Sn nanopowders synthesized by co-precipitation method,” in Energy Procedia, Elsevier Ltd, 2014, pp. 560–565.
[6] R. Pakpahan, S. Siregar, J. Abidin, and Julianto, “SINTESIS NANOPARTIKEL ZnO DIDOPING Sn DENGAN METODE KOPRESIPITASI,” EKSAKTA: Jurnal Penelitian dan Pembelajaran MIPA, vol. 9, no. 1, pp. 121–125, Feb. 2024.
[7] S. Ghosh, S. Chakrabarti, and D. Jana, “Electronic and optical properties of Sn-doped ZnO: a DFT study,” Phys B Condens Matter, vol. 537, pp. 1–6, 2018.
[8] E. Selva Esakki, G. Deepa, P. Vivek, L. Renuga Devi, N. L. Sheeba, and S. Meenakshi Sundar, “Investigation on electrochemical analysis of ZnO nanoparticles and its performance for dye-sensitized solar cells using various natural dyes,” Journal of the Indian Chemical Society, vol. 100, no. 2, p. 100889, Feb. 2023.
[9] M. Kumar et al., “Impact of Sn-doping on the optoelectronic properties of zinc oxide crystal: DFT approach,” PLoS One, vol. 19, no. 1, p. e0296084, Jan. 2024.
[10] S. Yildirimcan, S. Erat, S. Cetinkaya, and M. Aycibin, “A combined theoretical and experimental study on vertically aligned ZnO and ZnO: Sn,” Phys. Lett. A, vol. 516, p. 129640, Aug. 2024.
[11] N. N. Nyangiwe, “Applications of density functional theory and machine learning in nanomaterials: A review,” Next Materials, vol. 8, p. 100683, Jul. 2025.
[12] F. Khammar et al., “Synthesis, characterization, and photocatalytic efficiency of Mg-doped ZnO nanoparticles for basic Fuchsin dye degradation: Experimental and theoretical insights,” Inorg. Chem. Commun., vol. 176, p. 114274, Jun. 2025.
[13] R. S. Dima, D. M. Tshwane, K. Shingange, R. Modiba, N. E. Maluta, and R. R. Maphanga, “Adsorption of NH3 and NO2 Molecules on Sn-Doped and Undoped ZnO (101) Surfaces Using Density Functional Theory,” Processes 2022, Vol. 10, Page 2027, vol. 10, no. 10, p. 2027, Oct. 2022.
[14] M. J. van Setten et al., “Complex amorphous oxides: property prediction from high throughput DFT and AI for new material search,” Mater. Adv., vol. 3, no. 23, pp. 8413–8427, Nov. 2022.
[15] Z. Jin, L. Qiao, C. Guo, Z. He, L. Liu, and M. Rong, “First-priniciple study of electrical and optical properties of (Al,Sn) co-doped ZnO,” Optik (Stuttg)., vol. 127, no. 4, pp. 1988–1992, Feb. 2016.
[16] A. Soussi et al., “First-principles calculations and electrochemical insights into Ga-doping effects on the electronic, morphological, structural, and optical properties of ZnO,” J. Alloys Compd., vol. 1036, p. 182071, Jul. 2025.
[17] N. Naderi, H. Ahmad, and M. F. Ismail, “Improved optoelectrical performance of nanostructured ZnO/porous silicon photovoltaic devices,” Ceram. Int., vol. 50, no. 9, pp. 14849–14855, May 2024.
[18] A. Seidu, M. Egblewogbe, G. Gebreyesus, and G. Nkrumah-Buandoh, “Doping Induced Band-gap widening in Transition-metal doped ZnO Nanocrystals,” MRS Advances 2018 3:42, vol. 3, no. 42, pp. 2643–2652, Apr. 2018.
[19] G. Tse, “The optical and elastic properties of strained ZnO by first-principles calculations,” Computational Condensed Matter, vol. 26, p. e00525, Mar. 2021.
[20] F. S. Saoud, J. C. Plenet, and M. Henini, “Band gap and partial density of states for ZnO: Under high pressure,” J. Alloys Compd., vol. 619, pp. 812–819, Jan. 2015, doi: 10.1016/J.JALLCOM.2014.08.069.
[21] M. Kumar et al., “Impact of Sn-doping on the optoelectronic properties of zinc oxide crystal: DFT approach,” PLoS One, vol. 19, no. 1, p. e0296084, Jan. 2024.
[22] C. Chen, Q. Zhang, W. Li, and D. Wang, “Recent advances in doping engineering of ZnO for optoelectronic applications,” Adv Funct Mater, vol. 29, no. 47, 2019.
[23] N. Munna, R. Islam, M. Bashar, S. Farhad, M. Kamruzzaman, and M. Hossain, “Influence of Sn doping on the optoelectronic properties of ZnO nanoparticles,” Nanoscale Adv, vol. 5, pp. 4996–5004, 2023.
[24] J. Li, Y. Zhang, H. Chen, and Y. Huang, “First-principles study of the electronic structure and optical properties of doped ZnO,” Comput Mater Sci, vol. 17, no. 2, 2020.
[25] Y. Li, C. Zhao, Z. Liu, and W. Zhang, “First-principles insight into Sn-doped ZnO for optoelectronic applications,” J Phys Chem C, vol. 126, no. 12, pp. 5–13, 2022.
[26] A. Sharma, S. Kumar, and G. Varma, “Structural, optical and electronic properties of Sn doped ZnO thin films: Experimental and DFT insights,” Appl Surf Sci, vol. 56, no. 3, pp. 15–26, 2021.
[27] B. Choudhury, D. Saikia, and B. Mazumder, “Tailoring band structure and optical response of Sn-doped ZnO nanostructures: experimental and theoretical approach,” J Alloys Compd, vol. 79, no. 1, pp. 8–20, 2019.
[28] A. V. Babalola et al., “Effect of tin concentrations on the elemental and optical properties of zinc oxide thin films,” Heliyon, vol. 10, no. 1, p. e23190, Jan. 2024.
[29] V. Ganesh, I. S. Yahia, S. AlFaify, and M. Shkir, “Sn-doped ZnO nanocrystalline thin films with enhanced linear and nonlinear optical properties for optoelectronic applications,” Journal of Physics and Chemistry of Solids, vol. 100, pp. 115–125, Jan. 2017.
[30] S. Aksay, S. A. Pehlivanoglu, and T. Hurma, “The structural and optical properties of ZnO: Sn nanostructured films by MW-CBD,” J. Mol. Struct., vol. 1225, p. 129227, Feb. 2021.
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