Study of Structural and Electronic Properties of Rutile Titanium Dioxide (TiO2) Using Density Functional Theory (DFT)

Basima Farzam

doi:10.55544/jrasb.4.1.7

Authors

Basima Farzam Department of General Technical and Professional Subjects, Faculty of Engineering, Faryab University, Maymana, Faryab 1801, AFGHANISTAN

DOI:

https://doi.org/10.55544/jrasb.4.1.7

Keywords:

Rutile titanium dioxide, LDA exchange-correlation function, Density functional theory (DFT)

Abstract

The study aims to investgate the structural and electronic properties of Rutile TiO₂due to its wide range of applications, and is a promising material for the mass market for low-cost, high-efficiency and optic-electronic devices because of its outstanding properties, inherent n-type conductivity, low toxicity, and availability[1]. All these modern applications call for better understanding of its properties, but there is a lake of investgation on the structural, elacronic and elastic properties of R-TiO₂ using LDA exchange-correlation function[2]. In this project, band structure, the density of state, and structural optimizations of rutile titanium dioxide were studied and analysed using the Quantum-Esprssso package and LDA exchange-correlation function[3], [4]. By performing this calculation, the estimated lattice parameter 'a' for rutile titanium dioxide using LDA method is 4.5653Aͦ and 'c' is 3.1422 Å, which are relatively close to experimental results which are 4.593 Aͦ and 2.9 Å. Also, According to the results, rutile titanium dixoide(R-TiO₂) has a direct band gap semiconducting property with an energy gap of 1.50eV using LDA exchange correlation function.

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References

H. Tian, F. Xin, X. Tan, and W. Han, “High lithium electroactivity of boron-doped hierarchical rutile submicrosphere TiO2,” J. Mater. Chem. A, vol. 2, no. 27, pp. 10599–10606, 2014, doi: 10.1039/c4ta01438c.

M. Radecka, “Structural properties of TiO2 nanomaterials,” J. Mol. Struct., 2017, doi: 10.1016/j.molstruc.2017.12.064.

M. S. Waghmode, A. B. Gunjal, J. A. Mulla, N. N. Patil, and N. N. Nawani, “Studies on the titanium dioxide nanoparticles : biosynthesis , applications and remediation,” SN Appl. Sci., vol. 1, no. 4, pp. 1–9, 2019, doi: 10.1007/s42452-019-0337-3.

G. Giuliani and G. Vignale, “Density functional theory,” Quantum Theory Electron Liq., pp. 327–404, 2010, doi: 10.1017/cbo9780511619915.008.

V. I. Lakshmanan, A. Bhowmick, and M. Abdul Halim, “Titanium dioxide: Production, properties and applications,” Titan. Dioxide Chem. Prop. Appl. Environ. Eff., no. June, pp. 75–130, 2014.

J. R. Chelikowsky, “Structural and Electronic Properties of Titanium Dioxide,” no. January, 2014, doi: 10.1103/PhysRevB.46.1284.

A. Soussi et al., “Electronic and Optical Properties of TiO2 Thin Films : Combined Experimental Electronic and Optical Properties of ¬ TiO 2 Thin Films : Combined Experimental and Theoretical Study,” J. Electron. Mater. no. May, 2021, doi: 10.1007/s11664-021-08976-8.

A. Soussi et al., “Electronic and optical properties of TiO2 thin films: combined experimental and theoretical study,” J. Electron. Mater., vol. 50, no. 8, pp. 4497–4510, 2021.

“Literature review.”.

T. Mahmood, C. Cao, W. S. Khan, Z. Usman, F. K. Butt, and S. Hussain, “Electronic, elastic, optical properties of rutile TiO 2 under pressure : A DFT study,” vol. 407, pp. 958–965, 2012, doi: 10.1016/j.physb.2011.12.114.

M. Jankulovska, “Study of the electrochemical properties of nanostructured TiO 2 electrodes,” no. July 2015.

H. Zhang, J. F. Ban, and X. Di, “Structural Characteristics and Mechanical and Thermodynamic Properties of Nanocrystalline TiO 2,” 2014.

I. A. González Ramirez, L. A. Alcalá Varilla, and J. A. Montoya, “A DFT study about the effects of exchange-correlation functional on the structural and electronic properties of Anatase,” J. Phys. Conf. Ser., vol. 1219, no. 1, 2019, doi: 10.1088/1742-6596/1219/1/012019.

E. Grabowska, A. Zaleska, J. W. Sobczak, M. Gazda, and J. Hupka, “Boron-doped TiO2: Characteristics and photoactivity under visible light,” Procedia Chem., vol. 1, no. 2, pp. 1553–1559, 2009, doi: 10.1016/j.proche.2009.11.003.

M. H. Samat, N. Adnan, M. F. M. Taib, O. H. Hassan, M. Z. A. Yahya, and A. M. M. Ali, “Structural Electronic and Optical properties study of Brookite TiO2,” Solid State Sci. Technol., vol. 24, no. 2, pp. 107–120, 2016.

A. Gupta and A. Thakur, “An Overview On Structural, Morphological And Optical Properties Of Titanium – Dioxide Nanoparticles,” vol. 07, no. 07, pp. 2815–2818, 2020.

N. Dharmale, S. Chaudhury, R. Mahamune, and D. Dash, “Comparative study on structural , electronic , optical and mechanical properties of normal and high pressure phases titanium dioxide using DFT Comparative study on structural , electronic , optical and mechanical properties of normal and high pressure pha,” 2020.

“Structural and optical characterization of the crystalline phase transformation of electrospinning TiO 2 nanofibres by high temperatures annealing,” vol. 65, no. October, pp. 459–467, 2019.

R. José Pérez Menéndez, “Fiber-Optic Ring Resonator Interferometer,” Interferom. - Recent Dev. Contemp. Appl., pp. 1–22, 2019, doi: 10.5772/intechopen.80569.

A. Fahmi, C. Minot, B. Silvi, and M. Causa, “Theoretical analysis of the structures of titanium dioxide crystals,” Phys. Rev. B, vol. 47, no. 18, p. 11717, 1993.

E. Ekuma and D. Bagayoko, “Ab-initio Electronic and Structural Properties of Rutile Titanium Dioxide,” pp. 1–25.

J. Muscat, V. Swamy, and N. M. Harrison, “First-principles calculations of the phase stability of TiO 2,” Phys. Rev. B, vol. 65, no. 22, p. 224112, 2002.

S. Jensen and D. Kilin, “Anatase (100) thin film surface computational model for photoelectrochemical cell,” Int. J. Quantum Chem., vol. 112, no. 24, pp. 3874–3878, 2012.

G. Copper et al., “First-Principles Study on the Elastic Mechanical Properties and,” 2022.

P. Filippatos, N. Kelaidis, M. Vasilopoulou, D. Davazoglou, and A. Chroneos, “applied sciences Structural, Electronic, and Optical Properties of Group 6 Doped Anatase TiO 2 : A Theoretical Approach,” 2021.

M. M. M. Mikami, S. N. S. Nakamura, O. K. O. Kitao, H. A. H. Arakawa, and X. G. X. Gonze, “First-principles study of titanium dioxide: rutile and anatase,” Jpn. J. Appl. Phys., vol. 39, no. 8B, p. L847, 2000.

H. Chen, X. Li, R. Wan, S. Kao-walter, and Y. Lei, “A DFT study of the electronic structures and optical properties of ( Cr , C ),” Chem. Phys., 2017, doi: 10.1016/j.chemphys.2017.11.021.

D. Yu, W. Zhou, Y. Liu, B. Zhou, and P. Wu, “Density functional theory study of the structural , electronic and optical properties of C-doped anatase TiO 2 ( 101 ) surface,” Phys. Lett. A, vol. 379, no. 28–29, pp. 1666–1670, 2015, doi: 10.1016/j.physleta.2015.04.044.

D. Ziental et al., “Titanium Dioxide Nanoparticles : Prospects and Applications in Medicine.”

M. K. Butt et al., “A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds,” J. Mater. Res. Technol., vol. 9, no. 6, pp. 16488–16496, 2020, doi: https://doi.org/10.1016/j.jmrt.2020.11.055.