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Enhanced optical absorption of rutile TiO2 through (Sm, C) codoping: a first-principles study

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Abstract

In this Paper, we employ the density functional theory to investigate the electronic and optical properties of rutile TiO\(_2\), Sm doped and (Sm, C) co-doped TiO\(_2\) materials. We use the Tran-Blaha modified Beck Johnson (TB-mBJ) potential. This functional can estimate the band gap of these compounds with more accuracy compared to the generalized gradient approximation (GGA). The obtained electronic band gap of the pristine TiO\(_2\) is \(E_g = 2.76\) eV, which is close to the experimental value \(E_g = 3.0\) eV. We report also that Sm doped and (Sm, C) co-doped TiO\(_2\) are stable in ferromagnetic state. The magnetic moment of samarium is consistent with other literature works. Furthermore, adding samarium atom with 4f states and carbon atom with activated 2p states improve appreciably the optical properties in the visible light range. The corresponding obtained optical band gap value of the (Sm,C) co-doped TiO\(_2\) is an optimal one which evidences that the materials is capable of showing high power conversion efficiency. Additionally, the enhancement of optical absorption under the visible-light of these materials, especially the co-doped one can find suitable applications in optoelectronic devices.

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References

  • Abed, I.: Nonlinear optical properties of zinc oxide doped bismuth thin films using Z-scan technique. Opt. Mater. 56, 40–44 (2016)

    Article  ADS  Google Scholar 

  • Albanese, E.: Ferromagnetism in nitrogen-doped BaO: a self-interaction corrected DFT study. Phys. Chem. Chem. Phys. 19, 3279–3286 (2017)

    Article  Google Scholar 

  • Amraoui, R.: The electronic structure and optical properties of rutile TiO\(_2\) co-doped with nickel and cerium. Chin. J. Phys. 55, 2393–2399 (2017)

    Article  Google Scholar 

  • Anderson, Patric W.: Considerations on double exchange. Phys. Rev. 100, 675–681 (1955)

    Article  ADS  Google Scholar 

  • AnDinh, V.: Exchange interaction and T\(_C\) in alkaline-earth-metal-oxide-based DMS without magnetic impurities: first principle pseudo-SIC and Monte Carlo calculation. J. Phys. Soc. Jpn. 75, 093705–093708 (2006)

    ADS  Google Scholar 

  • Asahi, R.: Visible-light photocatalysis in nitrogen-doped titanium oxides. Science. 293, 269–271 (2001)

  • Bai, Yu.: Titanium dioxide nanomaterials for photovoltaic applications. Chem. Rev. 114, 10095–10130 (2014)

    Article  Google Scholar 

  • Baldini, E.: Strongly bound excitons in anatase TiO\(_2\) single crystals and nanoparticles. Nat. Commun. 8, 1–11 (2017)

  • Basera, P.: Self energy and excitonic effect in (un) doped TiO\(_2\) anatase: a comparative study of hybrid DFT, GW and BSE to explore optical properties. J. Mater. Chem. C 7, 14284–14293 (2019)

    Article  ADS  Google Scholar 

  • Blaha, P.: wien2k, An augmented plane wave+ local orbitals program for calculating crystal properties (2001)

  • Blaha, P.: WIEN2k: an APW+ lo program for calculating the properties of solids. J. Chem. Phys. 152, 074101–074130 (2020)

    Article  Google Scholar 

  • Bouda, H.: Unexpected magnetic behavior of Ga doped CuFe\(_{1\,-\,x}\)Ga\(_x\)O\(_2\) delafossite, x= 0.04: first principle calculation and Monte Carlo simulation. Eur. Phys. J. Plus. 134, 543–551 (2019)

  • Chen, D.: Carbon and nitrogen co-doped TiO\(_2\) with enhanced visible-light photocatalytic activity. Ind. Eng. Chem. Res. 46, 2741–2746 (2007)

    Article  Google Scholar 

  • Chiappara, C.: Investigation of recovery mechanisms in dye sensitized solar cells. Solar Energy 127, 56–66 (2016)

    Article  ADS  Google Scholar 

  • Di Liberto, G.: Nitrogen doping in coexposed (001)-(101) anatase TiO\(_2\) surfaces: a DFT study. Phys. Chem. Chem. Phys. 21, 21497–21505 (2019)

    Article  Google Scholar 

  • Di Valentin, C.: Theory of carbon doping of titanium dioxide. Chem. Mater. 17, 6656–6665 (2005)

    Article  Google Scholar 

  • El Hachimi, A.G.: First-principles study of electronic magnetic and optical properties of black phosphorene adsorbed with Ti and S. Superlatt. Microstruct. 146, 106673–106684 (2020)

  • El Hachimi, A.G.: Enhancing optical absorption in visible light of ZnO co-doped with europium and promethium by first-principles study through modified Becke and Johnson potential scheme. J. Rare Earths 37, 416–421 (2019)

    Article  Google Scholar 

  • Feng, X.: Vertically aligned single crystal TiO\(_2\) nanowire arrays grown directly on transparent conducting oxide coated glass: synthesis details and applications. Nano Lett. 8, 3781–3786 (2008)

    Article  ADS  Google Scholar 

  • Figà, V.: Fluorescence quenching in hybrid solar cells based on electrodeposited ZnO, M. J. Optoelctron. Adv. Mater. 15, 954–959 (2013)

    Google Scholar 

  • Fox, M.: Optical properties of solids. Oxford master series in condensed matter physics. Oxf. Univ. Press NY. 305 (2001)

  • Fujihira, M.: Heterogeneous photocatalytic oxidation of aromatic compounds on TiO\(_2\). Nature 293, 206–208 (1981)

    Article  ADS  Google Scholar 

  • Fujishima, A.: TiO\(_2\) photocatalysis and related surface phenomena. Surf. Sci. Rep. 63, 515–582 (2008)

    Article  ADS  Google Scholar 

  • Gomez, T.: Simulation of natural dyes adsorbed on TiO\(_2\) for photovoltaic applications. Solar Energy 142, 215–223 (2017)

    Article  ADS  Google Scholar 

  • Grätzel, M.: Photoelectrochemical cells. Nature 414(6861), 338–344 (2001)

    Article  ADS  Google Scholar 

  • Hu, H.: Oxygen vacancies mediated in-situ growth of noble-metal (Ag, Au, Pt) nanoparticles on 3D TiO\(_2\) hierarchical spheres for efficient photocatalytic hydrogen evolution from water splitting. Int. J. Hyd. Energy. 45(1), 629–639 (2020)

    Article  Google Scholar 

  • Kenmochi, K.: New class of diluted ferromagnetic semiconductors based on CaO without transition metal elements. Jpn. J. Appl. Phys. 43, L934–L936 (2004)

    Article  ADS  Google Scholar 

  • Khaki, M.R.D.: Application of doped photocatalysts for organic pollutant degradation: a review. J. Environ. Manag. 198, 78–94 (2017)

    Article  Google Scholar 

  • Khan, Shahed UM.: Efficient photochemical water splitting by a chemically modified n-TiO\(_2\). Science. 297, 2243–2245 (2002)

  • Kitai, A.: Principles of solar cells, LEDs and diodes: the role of the PN junction. Wiley, Hoboken (2011)

    Book  Google Scholar 

  • Kokalj, A.: XCrySDena new program for displaying crystalline structures and electron densities. J. Mol. Graph. Model. 17, 176–179 (1999)

    Article  Google Scholar 

  • Kulyk, B.: Materials design of transparent and half-metallic ferromagnets of MgO, SrO and BaO without magnetic elements. J. Phys. Soc. Jpn. 73, 2952–2954 (2004)

    Article  ADS  Google Scholar 

  • Kulyk, B.: Structural properties and temperature behavior of optical absorption edge in polycrystalline ZnO: X (Cu, Ag) films. Acta Phys. Pol. 123, 92–97 (2013)

    Article  ADS  Google Scholar 

  • Kumar, S., Girish.: Review on modified TiO\(_2\) photocatalysis under UV/visible light: selected results and related mechanisms on interfacial charge carrier transfer dynamics. J. Phys. Chem. A. 115, 46, 13211–13241 (2011)

  • Lee, G.-W.: Stereospecific growth of densely populated rutile mesoporous TiO\(_2\) nanoplate films: a facile low temperature chemical synthesis approach. Nanotechnology 21, 105603–105608 (2010)

    Article  ADS  Google Scholar 

  • Lejaeghere, K.: Reproducibility in density functional theory calculations of solids. Science. 351, 6280–6288 (2016)

  • Li, W.: Density functional theory and beyond for band-gap screening: performance for transition-metal oxides and dichalcogenides. J. Chem. Theory Comput. 9, 2950–2958 (2013)

    Article  Google Scholar 

  • Li, Y.: Properties of the ferroelectric visible light absorbing semiconductors: Sn\(_2\)P\(_2\)S\(_6\) and Sn\(_2\)P\(_2\)Se\(_6\). Phys. Rev. Mater. 1, 075402–075406 (2017)

    Article  Google Scholar 

  • Liang, B.: Band gap calculation and photo catalytic activity of rare earths doped rutile TiO\(_2\). J. Rare Earths 27, 461–468 (2009)

    Article  Google Scholar 

  • Madsen, G.K.: Efficient linearization of the augmented plane-wave method. Phys. Rev. B 64, 195134–195142 (2001)

    Article  ADS  Google Scholar 

  • Maheu, C.: UPS and UV spectroscopies combined to position the energy levels of TiO\(_2\) anatase and rutile nanopowders. Phys. Chem. Chem. Phys. 20, 25629–25637 (2018)

    Article  Google Scholar 

  • McNulty, J.F.: On the ferromagnetic ground state of SmN. Phys. Rev. B 93, 054413–054420 (2016)

    Article  ADS  Google Scholar 

  • Oregan, B.: Low, high-efficiency solar cell based on dye-sensitized colloidal TiO\(_2\) film. Nature 353, 737–746 (1991)

    Article  ADS  Google Scholar 

  • Ould Ne, M.L.: Electronic optical, properties and widening band gap of graphene with Ge doping. Opt. Quant. Electron. 49, 218–230 (2017)

    Article  Google Scholar 

  • Peng, F.: Synergistic effects of Sm and C co-doped mixed phase crystalline TiO\(_2\) for visible light photocatalytic activity. Materials 10, 209–222 (2017)

    Article  ADS  Google Scholar 

  • Perdew, J.P.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3865 (1996)

    Article  ADS  Google Scholar 

  • Qin, Y.: Effects of nitrogen doping on vacancy-oxygen complexes in neutron irradiated Czochralski silicon. Mater. Sci. Semicond. Process. 98, 65–69 (2019)

    Article  Google Scholar 

  • Rajoriya, S.: Synthesis and characterization of samarium and nitrogen doped TiO\(_2\) photocatalysts for photo-degradation of 4-acetamidophenol in combination with hydrodynamic and acoustic cavitation. Sep. Purif. Technol. 209, 254–269 (2019)

    Article  Google Scholar 

  • Rasukkannu, M.: Properties of novel non-silicon materials for photovoltaic applications: a first-principle insight. Materials 11, 2006–2022 (2018)

    Article  ADS  Google Scholar 

  • Sai, G.: Electronic structures and optical properties of TiO\(_2\): improved density-functional-theory investigation. Chin. Phys. B 21, 057104–05711 (2012)

    Article  ADS  Google Scholar 

  • Sauvage, F.: Dye-sensitized solar cells employing a single film of mesoporous TiO\(_2\) beads achieve power conversion efficiencies over 10%. Acs Nano. 4, 4420–4425 (2010)

    Article  Google Scholar 

  • Scanlon, D.O.: Band alignment of rutile and anatase TiO\(_2\). Nat. Mater. 12, 798–801 (2013)

    Article  ADS  Google Scholar 

  • Shockley, W.: Detailed balance limit of efficiency of p-n junction solar cells. J. Appl. phys. 32, 510–519 (1961)

    Article  ADS  Google Scholar 

  • Singh, David J.: Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional. Phys. Rev. B 82, 205102–205111 (2010)

    Article  ADS  Google Scholar 

  • Štengl, V.: Preparation and photocatalytic activity of rare earth doped TiO\(_2\) nanoparticles. Mater. Chem. Phys. 114, 217–226 (2009)

    Article  ADS  Google Scholar 

  • Sturge, M.D.: The Jahn-Teller effect in solids. Solid State Phys. 20, 91–211 (1968)

    Article  Google Scholar 

  • Sun, J.: Electronic, transport, and optical properties of bulk and mono-layer PdSe\(_2\). Appl. Phys. Lett. 107, 153902–153902 (2015)

    Article  ADS  Google Scholar 

  • Tang, H.: Photoluminescence in TiO\(_2\) anatase single crystals. Solid State Commun. 87, 847–850 (1993)

    Article  ADS  Google Scholar 

  • Tran, F.: Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102, 226401–226404 (2009)

    Article  ADS  Google Scholar 

  • Uetsuka, H.: Formate adsorption on the (111) surface of rutile TiO\(_2\). J. Phys. Chem. B 108, 13706–13710 (2004)

    Article  Google Scholar 

  • Wang, Y.: First-principles calculations on TiO\(_2\) doped by N, Nd, and vacancy. Solid State Commun. 136(3), 186–189 (2005)

    Article  ADS  Google Scholar 

  • Wang, D.-W.: Optical diode made from a moving photonic crystal. Phys. Rev. Lett. 1100, 093901–093905 (2013)

    Article  ADS  Google Scholar 

  • Wang, Richard B.: Structure and Optical Properties of Small (TiO\(_2\)) n Nanoparticles, n= 21–24. J. Phys. Chem. C 121, 9528–9536 (2017)

    Article  Google Scholar 

  • Waseem, S.: Structural, magnetic and optical investigations of Fe and Ni co-doped TiO\(_2\) dilute magnetic semiconductors. Ceram. Int. 44, 17767–17774 (2018)

    Article  Google Scholar 

  • Wu, P.: Effect of vacancies on oxygen precipitation in germanium-doped Czochralski silicon. J. Appl. Phys. 107(7), 073518–073521 (2010)

    Article  ADS  Google Scholar 

  • Yang, K.: First-principles calculations for geometrical structures and electronic properties of Si-doped TiO\(_2\). Chem. Phys. Lett. 456(1–3), 71–75 (2008)

    Article  ADS  Google Scholar 

  • Yuan, J.: Preparations and photocatalytic hydrogen evolution of N-doped TiO\(_2\) from urea and titanium tetrachloride. Int. J. Hydrogen Energy. 31, 1326–1331 (2006)

    Article  Google Scholar 

  • Zaari, H.: Comparative study between TB-mBJ and GGA+ U on magnetic and optical properties of CdFe\(_2\)O\(_4\). J. Magnet. Magnet. Mater. 393, 183–187 (2015)

    Article  ADS  Google Scholar 

  • Zhang, Y.: Enhancement of electroluminescence from TiO\(_2\)/p+-Si heterostructure-based devices through engineering of oxygen vacancies in TiO\(_2\). Appl. Phys. Lett. 95(25), 252102–252104 (2009)

    Article  ADS  Google Scholar 

  • Zhou, Z.: A first-principles theoretical simulation on the electronic structures and optical absorption properties for O vacancy and Ni impurity in TiO\(_2\) photocatalysts. J. Phys. Chem. Solids 71, 1707–1712 (2010)

    Article  ADS  Google Scholar 

  • Zhu, H.X.: First-principle study of electronic structures and optical properties of chromium and carbon co-doped anatase TiO\(_2\). Ceram. Int. 42, 13900–13908 (2016)

    Article  Google Scholar 

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Acknowledgements

A.G.E.H wants to acknowledge the postdoctoral grant provided by CONACYT with No. A1-S-13294. This research was supported through computational resources provided by FS-UM5R.

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Authors and Affiliations

  1. Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI). Faculty of Sciences, University of Mohammed V, Rabat, Morocco

    A. El Yousfi, H. Bouda & A. El Kenz

  2. Instituto de Energías Renovables, Universidad Nacional Autónoma de México, Priv. Xochicalco s/n, Col. Centro, 62580, Temixco, Morelos, Mexico

    A. G. El Hachimi

  3. School of Physical Sciences, University of the Punjab, P.O. Box 54590, Lahore, Pakistan

    M. A. Arshad

  4. Hassan II Academy of Science and Technology, Rabat, Morocco

    A. Benyoussef

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  1. A. El Yousfi
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  2. H. Bouda
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  3. A. G. El Hachimi
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  4. M. A. Arshad
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Correspondence to H. Bouda or A. G. El Hachimi.

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El Yousfi, A., Bouda, H., El Hachimi, A.G. et al. Enhanced optical absorption of rutile TiO2 through (Sm, C) codoping: a first-principles study. Opt Quant Electron 53, 95 (2021). https://doi.org/10.1007/s11082-021-02735-z

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