Investigating the chemical and physical aspects: optical and electrical properties of TiO2, TiO2: Fe, and Fe/ TiO2 (111) through DFT analysis
Chemical Papers - 2023
Tóm tắt
The development of a thin film titanium dioxide (TiO2) depends on an understanding of complex electronic structure and charge transport properties. The utilization of simulation studies will help us understand the complicated system at the atomic level. Here, utilizing Hubbard's modified first-principles density functional theory (DFT + U), a theoretically created thin film TiO2 (111) interface model is provided. Generalized gradient approximation with Perdew-Burke-Ernzerhof assistance (GGA + PBE) was used to model structural properties, while Hubbard's modified (GGA + U) exchange correlation functional was used to simulate optoelectronic properties. The addition, i.e., doping and adsorption, of Fe to the TiO2 rutile (111) surface transfers its bandgap energy from 2.95 eV to a metallic nature, thereby enhancing its responsiveness to visible light by lowering the energy required for electron transitions. The enhanced visible light absorption and efficient charge separation worked together to significantly improve the hybrid photo catalyst’s photocatalytic performance. The research utilized the DFT method along with the (GGA + U) technique to evaluate both the band structure and density of states (DOS). The analysis of the electronic structure shows that the band gap for the pristine but for the doped and adsorbed systems the nature of the materials changes to metallic. The DOS calculations indicate hybridization between O-orbitals and Fe-orbitals in the vicinity of the conduction band minimum for both channels due to the doped system, and for the maximum in the case of the adsorbed system, the impurity introduces an energy level that lowers the band gap. The research carried out computations to determine the band structure and density of states for (TiO2) doped with Fe and Fe-adsorbed. The results demonstrate that the doped and adsorption is considered to be a more advantageous approach than the pristine because of the maximum absorption in visible region. When the Fe atoms are adsorbed on TiO2 (111), there is a maximum increase in the adsorption energy. The study examines the photo activity mechanism by investigating the impact of Fe on the semiconductor's absorption edge. This type of semiconductor, with Fe adsorbed on TiO2 (111), has potential applications in the fields of photovoltaic, photocells, and electronics.
Từ khóa
Tài liệu tham khảo
Abbas Z, Jabeen N, Hussain A, Kabir F, Alshahrani T, Raza HH, Muhammad S, Azam S, Gorczyca I (2021) Effect of Nb, Ta and V replacements on electronic, optical and elastic properties of NbCu 3 Se 4: a GGAþU study. J Solid State Chem 301:122338
Aita Y, Komatsu M, Yin S, Sato T (2004) Phase-compositional control and visible light photocatalytic activity of nitrogen-doped titania via solvothermal process. J Solid State Chem 177:3235–3238
Ali T, Tripathi P, Azam A, Raza W, Ahmed AS, Ahmed A, Muneer M (2017) Photocatalytic performance of Fe-doped TiO2 nanoparticles under visible-light irradiation. Mater Res Express 4(1):015022
Anisimov VI, Zaanen J, Andersen OK (1991) Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys Rev B 44:943–954
Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, Oxford, UK
Bessekhouad Y, Robert D, Weber J-V, Chaoui N (2004) Effect of alkaline-doped TiO2 on photocatalytic efficiency. J Photochem Photobiol A 167:49–57
Blaha P, Schwarz K, Madsen GKH, Kvasnicka D, Luitz J, Laskowski R, Tran F, Marks LD (2018) WIEN2k: an augmented plane wave plus local orbitals program for calculating crystal properties. Vienna University of Technology, Vienna, Austria
Blaha P, Schwarz K, Tran F, Laskowski R, Madsen GKH, Marks LD (2020) WIEN2k: an APW+ lo program for calculating the properties of solids. J Chem Phys 152:074101
Brudnik A, Bucko M, Radecka M, Trenczek-Zajac A, Zakrzewska K (2007) Microstructure and optical properties of photoactive TiO2: N thin films. Vacuum 82:936–941
Carp O, Huisman CL, Reller A (2004) Photoinduced reactivity of titanium dioxide. Prog Solid State Chem 32:33–177
Demeestere K, Dewulf J, Witte BD, Beeldens A, Langenhove HV (2008) Heterogeneous photocatalytic removal of toluene from air on building materials enriched with TiO2. Build Environ 43:406–414
Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP (1998) Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA+U study. Phys Rev B 57(3):1505–1509
Dvoranova D, Brezova V, Mazur M, Malati MA (2002) Investiga- tions of metal-doped titanium dioxide photocatalysts. Appl Catal B 37:91–105
Fan X, Chen X, Zhu S, Li Z, Yu T, Ye J, Zou Z (2008) The structural, physical and photocatalytic properties of the meso- porous Cr-doped TiO2. J Mol Catal A Chem 284:155–160
Gu DE, Yang BC, Hu YD (2007) A novel method for preparing V-doped titanium dioxide thin film photocatalysts with high photocatalytic activity under visible light irradiation. Catal Lett 118:254–259
Higashimoto S, Tanihata W, Nakagawa Y, Azuma M, Ohue H, Sakata Y (2008) Effective photocatalytic decomposition of VOC under visible-light irradiation on N-doped TiO2 modified by vanadium species. Appl Catal A 340:98–104
Hirasawa M, Seto T, Orii T, Aya N, Shimura H (2002) Synthesis of size-selected TiOx nanoparticles. Appl Surf Sci 197–198:661–665
Hoffmann MR, Martin ST, Choi W, Bahnemannt DW (1995) Environmental applications of semiconductor photocatalysis. Chem Rev 95:69–96
Hsieh CT, Fan WS, Chen WY, Lin JY (2009) Absorption and visible-light-derived photocatalytic kinetics of organic dye on Co-doped titania nanotubes prepared by hydrothermal synthesis. Sep Purif Technol 67:312–318
Jian-hua C, Xiao-lin W, Zhu-qing G (2005) Mechanism and behaviors of Cr3? -doped TiO2. J Cent South Univ Technol 12:59–64
Kanna M, Wongnawa S (2008) Mixed amorphous and nanocrystalline TiO2 powders prepared by sol–gel method: characterization and photocatalytic study. Mater Chem Phys 110:166–175
Karsai F, Tran F, Blaha P (2017) On the importance of local orbitals using second energy derivatives for d and f electrons. Comput Phys Commun 220:230–238
Khakpash N, Simchi A, Koohi P (2008) Gas phase synthesis of SnOx nanoparticles and characterization. J Alloys Compd 470:289–293
Kim M-S, Hong K-M, Chung JG (2003) Removal of Cu (II) from aque- ous solutions by adsorption process with anatase-type titanium di- oxide. Water Res 37:3524–3529
Konaka R, Kasahara E, Dunlap WC, Yamamoto Y, Chien KC, Inoue M (1999) Irradiation of titanium dioxide generates both singlet oxygen and superoxide anion. Free Radic Biol Med 27:294–300
Lee J-C, Kim M-S, Kim B-W (2002) Removal of paraquat dissolved in a photoreactor with TiO2 immobilized on the glass-tubes of UV lamps. Water Res 36:1776–1782
Ling Q, Sun J, Zhou Q (2008) Preparation and characterization of visible-light-driven titania photocatalyst co-doped with boron and nitrogen. Appl Surf Sci 254:3236–3241
Linsebigler AL, Lu G, Yates JT (1995) Photocatalysis on TiO2 sur- faces: principles, mechanisms, and selected results. Chem Rev 95:735–758
Liu C, Tang X, Mo C, Qiang Z (2008) Characterization and activity of visible-light-driven TiO2 photocatalyst codoped with nitrogen and cerium. J Solid State Chem 181:913–919
Lucarini V, Saarinen JJ, Peiponen KE, Vartiainen EM (2005) Kramers–Kronig relations in optical materials research. Springer Science & Business Media, Cham, p 110
Melghit K, Al-Rabaniah SS, Al-Amri I (2008) Low temperature preparation and characterization of nanospherical anatase TiO2 and its photocatalytic activity on Congo red degradation under sunlight. Ceram Int 34:479–483
Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13(12):5188–5192
Nassar NN (2010) Rapid removal and recovery of Pb (II) from wastewa- ter by magnetic nanoadsorbents. J Hazard Mater 184:538–546
Pedraza-Avella JA, Acevedo-Pena P, Pedraza-Rosas JE (2008) Photocatalytic oxidation of cyanide on TiO2: an electrochemical approach. Catal Today 133–135:611–618
Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X, Burke K (2008) Restoring the density-gradient expansion for exchange in solids and surfaces. Phys Rev Lett 100:136406
Sakai YW, Obata K, Hashimoto K, Iriea H (2008) Enhancement of visible light-induced hydrophilicity on nitrogen and sulfur- codoped TiO2 thin films. Vacuum 83:683–687
Sano T, Puzenat E, Guillard C, Geantet C, Matsuzawa S (2008) Degradation of C2H2 with modified- TiO2 photocatalysts under visible light irradiation. J Mol Catal A Chem 284:127–133
Schossberger F (1942) Über die Umwandlung des Titandioxyds. Zeitschrift Kristallographie 104:358–374
Shao G (2009) Red shift in manganese- and iron-doped TiO2: a DFT+U analysis. J Phys Chem C 113(16):6800–6808
Silveyra R, Saenz LDLT, Flores WA, Martinez VC, Elguezabal AA (2005) Doping of TiO2 with nitrogen to modify the interval of photocatalytic activation towards visible radiation. Catal Today 107–108:602–605
Singh DJ, Nordström L (2006) Planewaves, pseudopotentials and the LAPW method, 2nd edn. Springer, Berlin, Germany
Soni K, Jain V and Lakshmi N (2020) AIP Conference Proceedings 2265 030350
Syarif DG, Miyashita A, Yamaki T, Sumita T, Choi Y, Itoh H (2002) Preparation of anatase and rutile thin films by controlling oxygen partial pressure. Appl Surf Sci 193:287–292
Uheida A, Salazar-Alvarez G, Björkman E, Yu Z, Muhammed M (2006) Fe3O4 and γ-Fe2O3 nanoparticles for the adsorption of Co2+ from aqueous solution. J Colloid Interface Sci 298:501–507
Wang Z-M, Yang G, Biswas P, Bresser W, Boolchand P (2001) Processing of iron-doped titania powders in flame aerosol reactors. Powder Technol 114:197–204
Wang Q, Yan Y, Ren X, Shu W, Jia Z, Zhang X, Huang Y (2013) The electronic optical properties of quaternary BxGa1-xAs1-ySby alloys with low boron concentration: a first-principles study. J Alloy Compd 563:18–21
Wetchakun N, Phanichphant S (2008) Effect of temperature on the degree of anatase-rutile transformation in titanium dioxide nanoparticles synthesized by the modified sol-gel method. Curr Appl Phys 8:343–346
Wu JCS, Chen CH (2004) A visible-light response vanadium-doped titania nanocatalyst by sol–gel method. J Photochem Photobiol A 163:509–515
Wu Z, Cohen RE (2006) More accurate generalized gradient approximation for solids. Phys Rev B 73(23):6
Yang P, Lu C, Hua N, Du Y (2002) Titanium dioxide nanoparticles co-doped with Fe3+ and Eu3+ Ions for photocatalysis. Mater Lett 57:794–801
Yang X, Cao C, Hohn K, Erickson L, Maghirang R, Hamal D, Klabunde K (2007) Highly visible-light active C- and V-doped TiO2 for degradation of acetaldehyde. J Catal 252:296–302
Yin JB, Zhao XP (2004) Preparation and enhanced electrorheological activity of TiO2 doped with chromium ion. Chem Mater 16:321–328