DFT Study of the Properties of Monolayer and Bilayer Hexagonal InN Nanosheets Compared to the Wurtzite Phase

  • Ali Y. Abd Alrhman Department of Physics, College of Education for Pure Sciences, University of Kirkuk, Kirkuk, Iraq
  • Issa Z. Hassan Department of Physics, College of Education for Pure Sciences, University of Kirkuk, Kirkuk, Iraq
  • Abdulkarim Ziedan Khalf Department of Physics, College of Education for Pure Sciences, University of Kirkuk, Kirkuk, Iraq
Keywords: DFT, InN, Monolayer, Electronic Band Structure, Optical Properties, Hybrid Functional

Abstract

Due to the wide range of potential applications for III-nitride nanostructures in nanodevices, this study aimed to investigate the structural, optical, and electronic properties of bulk Wurtzite indium nitride (InN) compared to those of two-dimensional monolayer and bilayer structures using Density Functional Theory (DFT). The study found that the energy gap for bulk Indium Nitride was 0.076 eV when using the GGA-PBE exchange-correlation functional, while it was 0.85 eV when the hybrid functional (HSE03) was used, indicating a direct energy gap. As the thickness of the material decreased to the monolayer InN, the energy gap increased to 0.402 eV with the GGA-PBE functional and 1.354eV with the hybrid functional (HSE03) and the energy gap increased to 0.729 eV with the GGA-PBE functional and 1.801 eV with the hybrid functional (HSE03), transitioning to an indirect type. This is attributed to the higher accuracy of the hybrid functional (HSE03) compared to the GGA-PBE functional. Overall, the findings demonstrate that the energy gap increases as the thickness of InN decreases, transitioning from direct to indirect bandgap. Additionally, a shift in the absorption spectrum from infrared to ultraviolet radiation is observed. Consequently, it can be concluded that the energy gap of InN can be tuned and controlled by adjusting the material's thickness, depending on the requirements of the desired application.

Downloads

Download data is not yet available.

References

R. Kumar, G. Mariappan, and A. Ashok Kumar, “Nano Fiber and Nano Particles for Various Functional Product developments,” 2022.

K. S. Novoselov, D. Jiang, F. Schedin, T. J. Booth, V. V. Khotkevich, S. V. Morozov and A. K. Geim, Proc. Natl. Acad. Sci. U. S. A., vol. 102, pp. 10451, 2005.

M. Yarmohammadi, RSC Adv., vol. 7, pp. 10650, 2017.

H. Şahin, S. Cahangirov, M. Topsakal, E. Bekaroglu, E. Akturk, R. T. Senger and S. Ciraci, Phys. Rev. B: Condens. Matter Mater. Phys., vol. 80, p. 155453, 2009.

P. T. T. Le, M. Davoudiniya and M. Yarmohammadi, Phys. Chem. Chem. Phys., vol. 21, p. 238, 2019.

M. Yarmohammadi, J. Magn. Magn. Mater., vol. 426, pp. 621, 2017.

M. Yarmohammadi, AIP Adv., vol. 6, p. 085008, 2016.

J. Shim, H.-Y. Park, D.-H. Kang, J.-O. Kim, S.-H. Jo, Y. Park and J.-H. Park, Adv. Electron. Mater., vol. 3, no. 4, p. 1600364, 2017.

Q. A. Vu and W. J. Yu, J. Korean Phys. Soc., vol. 73, pp. 1–15, 2018.

G. R. H. Abdullah and I. Z. Hassan, “A computational study of the properties of pure, adsorbed, and doped zinc oxide with copper and nickel atoms,” Central Asian Journal of Theoretical and Applied Science, vol. 5, no. 6, pp. 592–603, 2024.

S. S. Varghese, S. H. Varghese, S. Swaminathan, K. K. Singh and V. Mittal, Electronics, vol. 4, no. 3, pp. 651–687, 2015.

S. Zhai, X. Jiang, D. Wu, L. Chen, Y. Su, H. Cui and F. Wu, Surf. Interfaces, vol. 37, p. 102735, 2023.

H. Wu, Y. Xia, C. Zhang, S. Xie, S. Wu and H. Cui, Mol. Phys., vol. 121, no. 3, p. e2163715, 2023.

Z. Nie, C. Wang, R. Xue, G. Xie and H. Xiong, Appl. Surf. Sci., vol. 608, p. 155119, 2023.

H. M. Awad and I. Z. Hassan, “A Computational Study of the Effect of Adsorbed Nickel on the Hydrogen Storage Capacity in the Solid State on the Surface of Molybdenum Disulfide,” Central Asian Journal of Theoretical and Applied Science, vol. 5, no. 6, pp. 555–562, 2024.

B. Mendoza-Sánchez and Y. Gogotsi, Adv. Mater., vol. 28, no. 29, pp. 6104–6135, 2016.

D. Deng, K. Novoselov, Q. Fu, N. Zheng, Z. Tian and X. Bao, Nat. Nanotechnol., vol. 11, no. 3, pp. 218–230, 2016.

J. Di, C. Yan, A. D. Handoko, Z. W. Seh, H. Li and Z. Liu, Mater. Today, vol. 21, no. 7, pp. 749–770, 2018.

A. Yamamoto, M. Tsujino, M. Ohkubo and A. Hashimoto, Sol. Energy Mater. Sol. Cells, vol. 35, pp. 53–60, 1994.

A. Yamamoto, M. R. Islam, T.-T. Kang and A. Hashimoto, Phys. Status Solidi C, vol. 7, no. 5, pp. 1309–1316, 2010.

S. Zhao, B. Le, D. Liu, X. Liu, M. Kibria, T. Szkopek, H. Guo and Z. Mi, Nano Lett., vol. 13, no. 11, pp. 5509–5513, 2013.

A. G. Bhuiyan, A. Hashimoto and A. Yamamoto, J. Appl. Phys., vol. 94, no. 5, pp. 2779–2802, 2003.

R. Ahmed and I. Hassan, "Study of the electronic properties of pure nanostructured hexagonal Zinc Oxide by DFT method," Al-Kitab Journal for Pure Sciences, vol. 7, no. 2, pp. 78–88, Oct. 2023.

H. Schlegel, "Geometry optimization," vol. 1, no. 5, pp. 790–809, 2011.

C. Stampfl and C. G. Van de Walle, Phys. Rev. B, vol. 59, pp. 5521–5535, 1999.

R. Graine, R. Chemam, F. Z. Gasmi, R. Nouri, H. Meradji and Khenata, Int. J. Mod. Phys. B, vol. 29, p. 1550028, 2015.

K. Kim, W. R. Lambrecht and B. Segall, Phys. Rev. B, vol. 53, pp. 16310, 1996.

B. Paulus, F. H. Shi and H. Stoll, J. Phys.: Condens. Matter, vol. 9, pp. 2745–2758, 1997.

J. H. Edgar, *Properties of Group-III Nitrides*, EMIS Datareviews Series, IEE, London, 1994.

P. Carrier and S. H. Wei, J. Appl. Phys., vol. 97, p. 033707, 2005.

J. Wu, et al., Appl. Phys. Lett., vol. 80, pp. 3967–3969, 2002.

V. Wang, Z. Q. Wu, Y. Kawazoe and W. T. Geng, J. Phys. Chem. C, 2018.

T. V. Vu et al., RSC Adv., vol. 10, no. 18, pp. 10731–10739, 2020.

B. Pécz, G. Nicotra, F. Giannazzo, R. Yakimova, A. Koos, and A. Kakanakova-Georgieva, Adv. Mater., vol. 33, no. 1, p. e2006660,2021

Published
2025-05-26
How to Cite
Alrhman, A. Y. A., Hassan, I. Z., & Khalf, A. Z. (2025). DFT Study of the Properties of Monolayer and Bilayer Hexagonal InN Nanosheets Compared to the Wurtzite Phase. Central Asian Journal of Theoretical and Applied Science, 6(3), 263-274. https://doi.org/10.51699/cajotas.v6i3.1564
Section
Articles