First-principles Investigation on the Electrical and Structural Characteristics of VO₂ (M) and VO₂ (R)

Abstract:

VO₂ is promising sensing material for gas selection, and it has appealed to great attention. The structures of VO₂ (M) and VO₂ (R) crystal have been studied through the first principles. We investigated band structure, the density of states (DOS) and charge density difference of phases of VO₂, the results show that when VO₂ (M) is transformed into VO₂ (R), the structure changes from semiconductor to conductor. The special property is expected to be used in gas sensors, lithium batteries, catalysis, supercapacitors and other fields. The basic findings of this calculation will be conducive to better comprehending of the characteristics and performance of VO₂ crystal as a gas sensor material.

• Periodical: Materials Science Forum (Volume 1027)
• Pages: 64-68
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.1027.64
• Online since: April 2021
• Authors: Wei Wei, Ke Xu*, Ning Bo Liao
• Keywords: DFT, Sensing, VO₂

References

[1] S. Agarwal, P. Rai, E. N. Gatell, E. Llobet, F. Güell, M. Kumar and K. Awasthi, Sensors Actuators B: Chem., 2019, 292, 24-31.

DOI: 10.1016/j.snb.2019.04.083

[2] G. Tofighi, D. Degler, B. Junker, S. Müller, H. Lichtenberg, W. Wang, U. Weimar, N. Barsan and J.-D. Grunwaldt, Sensors Actuators B: Chem., 2019, 292, 48-56.

DOI: 10.1016/j.snb.2019.02.107

[3] D. Li, Y. Tang, D. Ao, X. Xiang, S. Wang and X. Zu, International Journal of Hydrogen Energy, 2019, 44, 3985-3992.

[4] J.-H. Kim, A. Mirzaei, H. W. Kim and S. S. Kim, Sensors Actuators B: Chem., 2019, 126693.

[5] B.-J. Kim, Y. W. Lee, B.-G. Chae, S. J. Yun, S.-Y. Oh, H.-T. Kim and Y.-S. Lim, Applied physics letters, 2007, 90, 023515.

[6] L. M. Housel, C. D. Quilty, A. Abraham, C. R. Tang, A. H. McCarthy, G. D. Renderos, P. Liu, E. S. Takeuchi, A. C. Marschilok and K. J. Takeuchi, Chemistry of Materials, 2018, 30, 7535-7544.

DOI: 10.1021/acs.chemmater.8b02665

[7] D. Guo, C. Ling, C. Wang, D. Wang, J. Li, Z. Zhao, Z. Wang, Y. Zhao, J. Zhang and H. Jin, ACS applied materials & interfaces, 2018, 10, 28627-28634.

DOI: 10.1021/acsami.8b08908

[8] S. Wang, W. Wei, T. Huang, M. Yuan, Y. Yang, W. Yang, R. Zhang, T. Zhang, Z. Chen and X. Chen, Advanced Engineering Materials, 2019, 1900947.

[9] M. Liu, W. Fu, Y. Yang, T. Li and Y. Wang, Applied Physics Letters, 2018, 112, 093104.

[10] H. Yin, K. Yu, Z. Zhang, M. Zeng, L. Lou and Z. Zhu, Electroanalysis, 2011, 23, 1752-1758.

[11] A. Simo, B. Mwakikunga, B. T. Sone, B. Julies, R. Madjoe and M. Maaza, international journal of hydrogen energy, 2014, 39, 8147-8157.

DOI: 10.1016/j.ijhydene.2014.03.037

[12] R. Chen, L. Miao, C. Liu, J. Zhou, H. Cheng, T. Asaka, Y. Iwamoto and S. Tanemura, Scientific reports, 2015, 5, 14087.

[13] L. Mai, B. Hu, T. Hu, W. Chen and E. Gu, The Journal of Physical Chemistry B, 2006, 110, 19083-19086.

[14] S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. I. Probert, K. Refson and M. C. Payne, Zeitschrift für Kristallographie-Crystalline Materials, 2005, 220, 567-570.

DOI: 10.1524/zkri.220.5.567.65075

[15] M. Ernzerhof and G. E. Scuseria, The Journal of chemical physics, 1999, 110, 5029-5036.

[16] J. P. Perdew, K. Burke and M. Ernzerhof, Physical review letters, 1996, 77, 3865.

[17] Y. Wu, L. Fan, W. Huang, S. Chen, S. Chen, F. Chen, C. Zou and Z. Wu, Physical Chemistry Chemical Physics, 2014, 16, 17705-17714.

[18] D. Lee, H. Kim, J. W. Kim, I. J. Lee, Y. Kim, H.-J. Yun, J. Lee and S. Park, Applied Surface Science, 2017, 396, 36-40.

DOI: 10.1016/j.apsusc.2016.11.047