Abstract
Changes in the band gap and density of electronic states of titanium dioxide upon doping with transition metals Ni and Cr, as well as codoping with Ni/Cr–TiO2, are studied by the density functional method in the LDA + U approximation. It is shown that, upon doping with TiO2 in the band gap, local levels of impurity states of chromium and nickel arise. Taking into account the parameters of the Coulomb and exchange interactions allow us to obtain the band gap values of 3.14 eV for anatase, 2.93 eV for the TiO2 structure doped with nickel atoms, 2.96 eV for the TiO2 structure doped with chromium atoms, and 2.88 eV for the TiO2 structure codoped with nickel and chromium atoms, which are in good agreement with the experimental values of 3.20, 2.86, 2.98, and 2.45 eV, respectively.
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REFERENCES
Park, M.C., Yoon, W.H., Lee, D.H., Myoung, J.M., Bae, S.H., Lee, S.Y., and Yun, I., Effect of misfit strain on properties of TiO2 films grown by pulsed laser deposition, Mater. Res. Soc. Symp. Proc., 2002, vol. 696, no. 3, p. 25.
Khezerlou, A., Alizadeh-Sani, M., Azizi-Lalabadi, M., and Ehsani, A., Nanoparticles and their antimicrobial properties against pathogens including bacteria, fungi, parasites and viruses, Microb. Pathog., 2018, vol. 123, pp. 505–526.
Asahi, R., Taga, Y., Mannstadt, W., and Freeman, A.J., Electronic and optical properties of anatase TiO2, Phys. Rev. B, 2000, vol. 61, no. 11, pp. 7459–7465.
Amtout, A. and Leonelli, R., Optical properties of rutile near its fundamental band gap, Phys. Rev. B, 1995, vol. 51, no. 11, pp. 6842–6851.
Koelsch, M., Cassaignon, S., Minh, C.T.T., Guillemoles, J.F., and Jolivet, J.P., Electrochemical comparative study of titania (anatase, brookite and rutile) nanoparticles synthesized in aqueous medium, Thin Solid Films, 2004, vol. 451, pp. 86–92.
Daskalaki, V.M., Antoniadou, M., Puma, G.L., Kondarides, D.I., and Lianos, P., Solar light-responsive Pt/CdS/TiO2 photocatalysts for hydrogen production and simultaneous degradation of inorganic or organic sacrificial agents in wastewater, Environ. Sci. Technol., 2010, vol. 44, pp. 7200–7205.
Grätzel, M., Photoelectrochemical cells, Nature (London, U.K.), 2001, vol. 414, pp. 338–344.
Hernández-Alonso, M.D., Fresno, F., Suáreza, S., and Coronado, J.M., Development of alternative photocatalysts to TiO2: Challenges and opportunities, Energy Environ. Sci., 2009, vol. 2, pp. 1231–1257.
Umebayashi, T., Yamaki, T., Itoh, H., and Asai, K., Analysis of electronic structures of 3d transition metal-doped TiO2 based on band calculations, J. Phys. Chem. Solids, 2002, vol. 63, pp. 1909–1920.
Yu, J., Xiang, Q., and Zhou, M., Preparation, characterization and visible-light driven photocatalytic activity of Fe-doped titania nanorods and first-principles study for electronic structures, Appl. Catal., 2009, vol. 90, pp. 595–602.
Hou, X.G., Liu, A.D., Huang, M.D., Liao, B., and Wu, X.L., First-principles band calculations on electronic structures of Ag-doped rutile and anatase TiO2, Chin. Phys. Lett., 2009, vol. 26, no. 7, 077106.
Himmetoglu, B., Floris, A., de Gironcoli, S., and Cococcioni, M., Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems, Int. J. Quantum Chem., 2014, vol. 114, pp. 14–49.
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., Dabo, I., Dal Corso, A., de Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., et al., Quantum ESPRESSO: A modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter, 2009, vol. 21, no. 39, 395502.
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., dal Corso, A., de Gironcoli, S., Delugas, P., et al., Advanced capabilities for materials modelling with quantum ESPRESSO, J. Phys.: Condens. Matter, 2017, vol. 29, 465901.
Nguyen, T.T., Nam, T.V., and Bach, T.C., Influences of metallic doping on anatase crystalline titanium dioxide: From electronic structure aspects to efficiency of TiO2-based dye sensitized solar cell (DSSC), Mater. Chem. Phys., 2014, vol. 144, pp. 114–121.
Dudarev, S.L., Botton, G.A., Savrasov, S.Y., Humphreys, C.J., and Sutton, A.P., Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA + U study, Phys. Rev. B, 1998, vol. 57, no. 3, pp. 1505–1509.
Zhu, T. and Gao, S.P., The stability, electronic structure, and optical property of TiO2 polymorphs, J. Phys. Chem. C, 2014, vol. 118, p. 11385–11396.
Duzhko, V., Timoshenko, V.Y., Koch, F., and Dittrich, T., Photovoltage in nanocrystalline porous TiO2, Phys. Rev. B, 2001, vol. 64, 075204.
Tang, H., Lévy, F., Berger, H., and Schmid, P.E., Urbach tail of anatase TiO2, Phys. Rev. B, 1995, vol. 52, no. 11, pp. 7771–7774.
Howard, C.J., Sabina, T.M., and Dickson, F., Structural and thermal parameters for rutile and anatase, Acta Crystallogr., Sect. B, 1991, vol. 47, pp. 462–468.
Burdett, J.K., Hughbanks, T., Miller, G.J., Richardson, J.W., Smith, Jr., and Smith, J.V., Structural-electronic relationships in inorganic solids: Powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K, J. Am. Chem. Soc., 1987, vol. 109, pp. 3639–3646.
Karthik, K., Kesava Pandian, S., and Victor Jaya, N., Effect of nickel doping on structural, optical and electrical properties of TiO2 nanoparticles by sol-gel method, Appl. Surf. Sci., 2010, vol. 256, pp. 6829–6833.
Ramezani, M., Aghabozorg, H.R., and Sakhaie, F., Preparation and characterization of chromium doped titania hollow nano-spheres, J. Sci. (Islamic Azad Univ.), 2009, vol. 19, no. 72, pp. 77–84.
Soni, P., Murty, V.V.S., and Kushwaha, K.K., The effect of Ni2+ ions on energy band gap of TiO2 nanoparticles for solar cell applications, J. Nanosci. Nanoeng. Appl., 2018, vol. 8, no. 2, pp. 69–74.
Hasan, A.H. and Hasan, F.A., Synthesis of Cr doped TiO2 using sol-gel technique and calculation of its photocatalytic activity, Indian J. Nat. Sci., 2018, vol. 9, no. 51, pp. 15242–15249.
Shaban, M., Ahmed, A.M., Shehata, N., Betiha, M.A., and Rabie, A.M., Ni-doped and Ni/Cr co-doped TiO2 nanotubes for enhancement of photocatalytic degradation of methylene blue, J. Colloid Interface Sci., 2019, vol. 555, pp. 31–41.
Griffith, J.S. and Orgel, L.E., Ligand field theory, Q. Rev. Chem. Soc., 1957, vol. 11, pp. 381–383.
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The study was supported by grants from the Ministry of Innovative Development of the Republic of Uzbekistan, nos. FZ-201906066 and FZ-2020092325.
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Pecherskaya, M.D., Butanov, K.T., Ruzimuradov, O.N. et al. Electronic Structure of Titanium Dioxide Doped with Nickel and Chromium Atoms. Glass Phys Chem 48, 327–332 (2022). https://doi.org/10.1134/S1087659622040101
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DOI: https://doi.org/10.1134/S1087659622040101