EXPERIMENTAL AND COMPUTATIONAL STUDY OF NITROGEN-DOPED TiO2 AS A PHOTOELECTRODE

Sitti Ahmiatri Saptari; Elvan Yuniarti; Lamin Rene  Loua

doi:10.21009/SPEKTRA.082.03

Authors

Sitti Ahmiatri Saptari Prodi Fisika, FST, UIN Syarif Hidayatullah Jakarta, Indonesia
Elvan Yuniarti Prodi Fisika, FST, UIN Syarif Hidayatullah Jakarta, Indonesia
Lamin Rene Loua Researcher, EcoSolutions Research Group, The Gambia

DOI:

https://doi.org/10.21009/SPEKTRA.082.03

Keywords:

TiO2, N doping, photoelectrode, computing

Abstract

TiO₂ has been widely used as a dye-sensitized solar cell (DSSC) photoelectrode, and attempts have been made to improve the performance of the photoelectrode by adding doping. This study aims to synthesize nitrogen (N) doped TiO₂as a photoelectrode. The research was carried out experimentally and computationally using X-Ray Diffraction (XRD) test equipment, Fourier Transform Infra-Red (FTIR), and quantum espresso software using the Density Functional Theory (DFT) method. XRD results showed that TiO₂ has an anatase phase, and variations in the addition of nitrogen (doped N) of 10% w/w, 20% w/w, and 30% w/w did not produce a phase change. The FTIR results of N-doped TiO₂ and TiO₂ provide information on the functional groups of the samples. The wave number absorption area 1626 cm^-1 indicates the presence of N-H bonds with a bending vibration mode. In addition, it can be seen that there is an N-H bond with a stretching vibration mode at wave number 3436 cm^-1. Computational calculations searched the band gap energy of each variation of N doping, and each obtained was 3.2 eV; 2.54 eV; 2.35 eV; and 1.64 eV. The results of this study indicate that the N-doped TiO₂photoelectrode is expected to produce better DSSC efficiency because the addition of N-doped to TiO₂ causes a decrease in the bandgap energy. The N doping effect causes a new energy level. The new energy level must be positioned close to the existing valence and conduction bands. As a result, the energy required for electrons to transition from the valence band to the conduction band is reduced, effectively reducing the energy gap between the two. This change in electronic structure facilitates more effortless movement of electrons, driving increased conductivity.

References

[1] Nasikhudin et al., “Study on Photocatalytic Properties of TiO2 Nanoparticle in various pH condition,” Journal of Physics: Conference Series, vol. 1011, p. 012069, 2018.
[2] S. A. Mahmoud, B. S. Mohamed and H. M. Killa, “Synthesis of Different Sizes TiO2 and Photovoltaic Performance in Dye-Sensitized Solar Cells,” Frontiers in Materials, vol. 8, p. 714835, 2021.
[3] G. A. Illarionov et al., “Memristive TiO2: Synthesis, Technologies and Applications,” Frontiers in Chemistry, vol. 8, p. 724, 2020.
[4] E. Maryani et al., “The Effect of TiO2 additives on the antibacterial properties (Escherichia coli and Staphylococcus aureus) of glaze on ceramic tiles,” IOP Conference Series: Materials Science and Engineering, vol. 980, no. 1, p. 012011, 2020.
[5] S. Sharma et al., “Fueling a hot debate on the application of TiO2 nanoparticles in sunscreen,” Materials (Basel), vol. 12, no. 14, p. 2317, 2019.
[6] D. R. Eddy et al., “Heterophase Polymorph of TiO2 (Anatase, Rutile, Brookite, TiO2 (B)) for Efficient Photocatalyst: Fabrication and Activity,” Nanomaterials, vol. 13, no. 4, p. 704, 2023.
[7] A. A. F. Husain et al., “A review of transparent solar photovoltaic technologies,” Renewable and sustainable energy reviews, vol. 94, pp. 779-791, 2018.
[8] T. Fang et al., “Effect of Germanium on the TiO2 Photoanode for Dye Sensitized Solar Cell Applications. A Potential Sintering Aid,” IOP Conference Series: Materials Science and Engineering, vol. 358, no. 1, p. 012015, 2018, doi: 10.1088/1757-899X/358/1/012015.
[9] M. F. Maulana et al., “Dye Sensitized Solar Cell (DSSC) Efficiency Derived from Natural Source,” Jurnal Fisika dan Aplikasinta, vol. 17, no. 3, pp. 68-73, 2021.
[10] J. R. De Lile et al., “Do HOMO-LUMO energy levels and band gaps provide sufficient understanding of Dye-sensitizer activity trends for water purification?,” ACS Omega, vol. 5, no. 25, pp. 15052-15062, 2020.
[11] H. Dong et al., “An overview on limitations of TiO2-based particles for photocatalytic degradation of organic pollutants and the corresponding countermeasures,” Water Research, vol. 79, pp. 128-146, 2015.
[12] G. Batdemberel et al., “Effect of High-Energy Vibrating Ball Milling in the Reduction of the Crystallite Size of TiO2 Particles,” Journal of Materials Science and Chemical Engineering, vol. 9, no. 11, pp. 7-14, 2021.
[13] S. A. Ansari, M. Khan and O. Ansari, “Nitrogen-doped titanium dioxide (N-doped TiO2) for visible light photocatalysis,” New Journal of Chemistry, vol. 40, no. 4, pp. 3000-3009, 2016.
[14] W. Navarra et al., “Density Functional Theory Study and Photocatalytic Activity of ZnO/N-Doped TiO2 Heterojunctions,” The Journal of Physical Chemistry C, vol. 126, no. 16, pp. 7000-7011, 2022.
[15] A. D. Rosanti, A. R. Wardani and E. U. Latifah, “Pengaruh Variasi Konsentrasi Urea Terhadap Fotoaktivitas Material Fotokatalis N/TiO2 Untuk Penjernihan Limbah Batik Tenun Ikat Kediri,” Jurnal Kimia Riset, vol. 5, no. 1, pp. 55-66, 2020.
[16] M. H. Samat et al., “Structural and electronic properties of TiO2 polymorphs with effective on-site coulomb repulsion term: DFT+U approaches,” Materials Today: Proceedings, vol. 17, pp. 472-483, 2019.
[17] P. V. Bakre, S. G. Tilve and R. N. Shirsat, “Influence of N sources on the photocatalytic activity of N-doped TiO2,” Arabian Journal of Chemistry, vol. 13, no. 11, pp. 7637-7651, 2020.
[18] S. Karim, P. Pardoyo and A. Subagio, “Sintesis dan Karakterisasi TiO2 Terdoping Nitrogen (N-Doped TiO2) dengan Metode Sol–Gel,” Jurnal Kimia Sains Dan Aplikasi, vol. 19, no. 2, pp. 63-67, 2016.
[19] J. Gomes et al., “N-TiO2 photocatalysts: A review of their characteristics and capacity for emerging contaminants removal,” Water (Switzerland), vol. 11, no. 2, p. 373, 2019.
[20] H. Liu et al., “High-thermoelectric performance of TiO2-x fabricated under high pressure at high temperatures,” Journal of Materiomics, vol. 3, no. 4, pp. 286-292, 2017.
[21] H. J. Goldsmid, “Improving the thermoelectric figure of merit,” Science and Technology of Advanced Materials, vol. 22, no. 1, pp. 280-284, 2021.
[22] O. I. Francis and A. Ikenna, “Review of Dye-Sensitized Solar Cell (DSSCs) Development,” Natural Science, vol. 13, no. 12, pp. 496-509, 2021.
[23] Z. Xiang et al., “Improving energy conversion efficiency of dye-sensitized solar cells by modifying TiO2 photoanodes with nitrogen-reduced graphene oxide,” ACS Sustainable Chemistry & Engineering, vol. 2, no. 5, pp. 1234-1240, 2014.
[24] A. Romadhoni et al., “of TiO2 -N as Filler in Polyethersulfone Membranes for Laundry Waste Treatment,” Jurnal Sains dan Seni ITS, vol. 8, no. 2, pp. C7-C11, 2019.