Structural and electronic properties of TiO2 doped with Nb atoms

Ataei, Seyedeh Samaneh

Journal of Modern Research Physics

EN FA

Volume 10, Issue 2 (Autumn and Winter 2026) JMRPh 2026, 10(2): 62-68 | Back to browse issues page

Mendeley

Zotero

RefWorks

Ataei S S. Structural and electronic properties of TiO2 doped with Nb atoms. JMRPh 2026; 10 (2) :62-68
URL: http://jmrph.khu.ac.ir/article-1-295-en.html

Structural and electronic properties of TiO2 doped with Nb atoms

Seyedeh Samaneh Ataei ^*

Department of physics, kharazmi university

Abstract: (4 Views)

The experimental measurements show a considerable increase of photoabsorption in the visible region and the conductivity in TiO2 through 3% Niobium incorporation. In the present work, we theoretically study the electronic and structural properties of Niobium doped TiO2 (at a concentration of about 3% with 2 Nb atoms) using ab-initio calculations based on solving the Kohn-Sham equations in the framework of Density Functional Theory. Our results show that substitutional Nb create a distortion of the crystal lattice around the defect and leads to increasing the distance between atoms and introducing electronic states localized mainly on adjacent Ti atoms. The calculated results related to the electronic density of states of the doped systems show the presence of electronic midgap states located at about 1 eV above the valence band edge. These electronic midgap states may result in an enhanced photoabsorption in low energy regions (e.g. in the visible light region). As the electronic properties play an important role in describing the material features our results would be used in electronic transport and energy applications.

Keywords: TiO2, impurity, electronic properties, DFT

Full-Text [PDF 648 kb] (1 Downloads)

Type of Study: Research |
Received: 2026/04/21 | Accepted: 2026/05/18 | Published: 2026/03/20 | ePublished: 2026/03/20

References

1. [1] A. Fujishima and K. Honda, "Electrochemical photolysis of water at a semiconductor electrode", Nature 238, 37, 1972. [DOI:10.1038/238037a0] [PMID] []

2. [2] L. Kavan, M. Gratzel, S. E. Gilbert, C. Klemenz and H. J. Scheel, "Electrochemical and photoelectrochemical investigation of single crystal of anatase", J. Am. Chem, Soc 118, 6716, 1996. [DOI:10.1021/ja954172l]

3. [3] M. Gratzel, "Photoelectrochemical Cells", Nature 414, 338, 2001. [DOI:10.1038/35104607] [PMID]

4. [4] U. Diebold, "The surface science of titanium dioxide", Surf. Sci. Rep. 48, 53, 2003. [DOI:10.1016/S0167-5729(02)00100-0]

5. [5] X. B. Chen, L. Liu, P. Y. Yu and S. S. Mao, "Increasing solar absorption for photocatalysis with black hydrogenated titanium dioxide nanocrystals", Science 331, 746, 2011. [DOI:10.1126/science.1200448] [PMID]

6. [6] Z. Wang, C. Yang, T. Lin, H. Yin, P. Chen, D. Wan, et al, "H-doped black titania with very high solar absorption and excellent photocatalysis enhanced by localized surface plasmon resonance", Adv. Funct. Mater 23, 5444, 2013. [DOI:10.1002/adfm.201300486]

7. [7] S. S. Ataei, S. J. Hashemifar and M. Mohammadizadeh, "First principles insights into role of hydrogen atom in black titania", Computational Materials Science 139, 84, 2017. [DOI:10.1016/j.commatsci.2017.07.014]

8. [8] T. Hitosugi, H. Kamisaka, K. Yamashita, H. Nogawa, Y. Furubayashi, S. Nakao, et al, "Electronic band structure of transparent conductor: Nb-doped anatase TiO2", Applied Physics Express 1, 111203, 2008. [DOI:10.1143/APEX.1.111203]

9. [9] P. M. Weiser, W. Zimmermann, J. Bonkerud, L. Vines and E. V. Monakhov, "Donors and polaronic absorption in rutile TiO2 single crystals", J. Appl. Phys. 128, 145701, 2020. [DOI:10.1063/5.0027434]

10. [10] G. Sahasrabudhe, J. Krizan, S. L. Bergman, R. J. Cava and J. Schwartz, "Million fold increase of the conductivity in TiO2 rutile through 3% Niobium incorporation", Chem. Mater 28, 3630, 2016. [DOI:10.1021/acs.chemmater.6b02031]

11. [11] B. Morgan, D. O. Scanlon and G. W. Watson, "Small polarons in Nb and Ta doped rutile and anatase TiO2 ", J. Mater. Chem. 19, 5175, 2009. https://doi.org/10.1039/b908869e [DOI:10.1039/b905028k]

12. [12] K. C. L. Bauerfeind, J. Laun, M. Frisch, R. Kraehnert and T. Bredow, "Metal substitution in rutile TiO2 : segregation energy and conductivity", Journal of Electronic Materials 51, 609, 2022. [DOI:10.1007/s11664-021-09318-4]

13. [13] H. Y. Lee and J. Robertson, "Doping and compensation in Nb-doped anatase and rutile TiO2", J. Appl. Phys. 113, 213706, 2013. https://doi.org/10.1063/1.4799153 https://doi.org/10.1063/1.4798372 https://doi.org/10.1063/1.4803515 https://doi.org/10.1063/1.4800499 https://doi.org/10.1063/1.4804177 https://doi.org/10.1063/1.4790362 https://doi.org/10.1063/1.4808475 https://doi.org/10.1063/1.4798350 https://doi.org/10.1063/1.4793089 https://doi.org/10.1063/1.4794359 https://doi.org/10.1063/1.4795848 https://doi.org/10.1063/1.4795789 https://doi.org/10.1063/1.4801903 https://doi.org/10.1063/1.4794283 [DOI:10.1063/1.4795799]

14. [14] K. Yang, Y. Dai, B. Huang and Y. P. Feng, "First principles GGA+U study of the different conducting properties in pentavalent ion doped doped anatase and rutile TiO2", J. Phys. D: Appl. Phys. 47, 275101, 2014. https://doi.org/10.1088/0022-3727/47/44/445101 https://doi.org/10.1088/0022-3727/47/34/345003 https://doi.org/10.1088/0022-3727/47/8/085106 https://doi.org/10.1088/0022-3727/47/4/045108 https://doi.org/10.1088/0022-3727/47/31/315101 [DOI:10.1088/0022-3727/47/27/275101]

15. [15] P. Giannozi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, et al, "QUANTUM ESPRESSO, a modular and open source software project for quantum simulation of materials", J. Phys. Condens. Matter 21, 395502, 2009. [DOI:10.1088/0953-8984/21/39/395502] [PMID]

16. [16] S. X. Zhang, D. C. Kundaliya, W. Yu, S. Dhar, S. Y. Young, L. G. Salamanca-Riba, et al, J. Appl. Phys. 102, 013701, 2007. https://doi.org/10.1063/1.2787166 https://doi.org/10.1063/1.2809343 https://doi.org/10.1063/1.2787150 https://doi.org/10.1063/1.2794704 https://doi.org/10.1063/1.2818046 https://doi.org/10.1063/1.2815663 https://doi.org/10.1063/1.2817255 https://doi.org/10.1063/1.2817641 https://doi.org/10.1063/1.2811862 https://doi.org/10.1063/1.2826742 https://doi.org/10.1063/1.2750407 https://doi.org/10.1063/1.2818365 https://doi.org/10.1063/1.2805647 https://doi.org/10.1063/1.2800172 https://doi.org/10.1063/1.2802529 [DOI:10.1063/1.2800174]

17. [17] D. T. Cromer and K. Herrington, J. Am. Chem. Soc. 77, 4708, 1955. [DOI:10.1021/ja01623a004]

Send email to the article author

Rights and permissions
	This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.