Structural and electronic properties of the Graphene/Silicene heterostructure

Recently, it has become very popular to expand the scope of two-dimensional (2D) materials by creating van der Waals heterostructures. Graphene is usually obtained by deposition of graphene on a silicon substrate, which facilitates the creation of a Graphene/Silicene heterostructure. The synthesis of such heterostructures presents great development prospects for a wide range of applications, primarily related to the revision of the physical principles of construction and operation of device structures using graphene in combination with other materials. Such material can be silicene. Weak van der Waals forces act between the atomic planes of graphene and silicene, which suggests that silicene and graphene can be used as ideal substrates for each other while maintaining their internal electronic structure. In this work, an ab initio study of the structural and electronic properties of a vertical Graphene/Silicene heterostructure was carried out, depending on the distance between the atomic planes of graphene and silicene. It has been established that with a change in the distance between the atomic planes containing carbon and silicene atoms, the crystal structure of the Graphene/Silicene system does not change significantly. The band gaps that open up at the Dirac points of silicene and graphene are highly dependent on external conditions such as electric fields and interlayer spacing. This indicates that the Graphene/Silicene heterostructure can be used to produce high-performance field-effect transistors and to create electrodes for high-capacity lithium-ion batteries.

1. Evidence of silicene in honeycomb structures of silicon on Ag(111) / B. Feng, Z. Ding, S. Meng, Y. et. al. // Nano Lett. – 2012. – V. 12. – P. 3507-3511. DOI: 10.1021/nl301047g.

2. Silicene: compelling experimental evidence for graphene like two dimensional silicon / P. Vogt, P. De Padova, C. Quaresima, et. al. // Phys. Rev. Lett. – 2012. – V. 108. – P. 155501. DOI: 10.1103/PhysRevLett.108.155501.

3. Muksunov, N. Y. Electronic properties of hybrid graphene/silicene nanocomposite / N. Y. Muksunov, E. P. Sharin //AIP Conference Proceedings. – AIP Publishing LLC, 2022. – 2528. – №. 1. – P. 020041.

4. Two- and one-dimensional honeycomb structures of silicon and germanium / S. Cahangirov, M. Topsakal, E. Akturk et. al. // Phys. Rev. Lett. – 2009. – V. 102. – P. 236804. DOI:10.1103/PhysRevLett.102.236804.

5. Ezawa, M. Valley-polarized metals and quantum anomalous hall effect in silicene / M. Ezawa // Phys. Rev. Lett. – 2012. – V. 109. – P. 055502. DOI:10.1103/PhysRevLett.109.055502.

6. Liu, C.-C. Quantum spin hall effect in silicene and two-dimensional germanium / C.-C. Liu, W. Feng, Y. Yao // Phys. Rev. Lett. – 2011. – V. 107. – P. 076802. DOI:10.1103/PhysRevLett.107.076802.

7. Silicene on zirconium carbide (111) / T. Aizawa, S. Suehara, S. Otani //The Journal of Physical Chemistry C. – 2014. – Vol. 118, no. 40. – P. 23049-23057.

8. Buckled silicene formation on Ir (111) / L. Meng, Y. Wang, L. Zhang, et. al. // Nano letters. 2013. – Vol. 13, no. 2. – P. 685-690.

9. Experimental evidence for epitaxial silicene on diboride thin films / A. Fleurence, R. Friedlein, et. al. // Physical review letters. – 2012. – Vol. 108, no. 24. – P. 245501.

10. Silicene: compelling experimental evidence for graphenelike two-dimensional silicon / P. Vogt, P. De Padova, C. Quaresima, et. al. // Physical review letters. – 2012. – Vol. 108, no. 15. – P. 155501.

11. Two‐Dimensional Si Nanosheets with Local Hexagonal 104 Structure on a MoS2 Surface / D. Chiappe, E. Scalise, E. Cinquanta, et. al. // Advanced Materials. – 2014. – Vol. 26, no. 13. – P. 2096-2101.

12. Silicene field-effect transistors operating at room temperature / Tao L. et. al. // Nature nanotechno- logy. – 2015. – Vol. 10. – №. 3. – P. 227-231.

13. Galashev A. E. Application of defective silicene and graphene for lithium-ion battery anode: computer experiment / A. E. Galashev, O. R. Rakhmanova, Y. P. Zaikov // Solid State Physics. – 2016, vol. 58, issue 9. – P. 1786–1793.

14. Neek-Amal, M. Realization of Free-Standing Silicene Using Bilayer Graphene / M. Neek-Amal, A. Sadeghi, G.R. Berdiyorov et. al. //Appl. Phys. Lett. – 2013. – Vol. 103. – P. 261904. DOI: 10.1063/1.4852636.

15. Sharin, E. P. Electronic properties of boron doped single-layer graphene / E. P. Sharin, R. S. Tikhonov // AIP Conference Proceedings. – 2018. – 2041. – P. 020020–1–4. https://doi.org/10.1063/1.5079351

16. Sharin, E. P. Effect of doping on the electronic properties of graphene / E. P. Sharin, K. V. Evseev // Magnetic resonance in solids. – 2019. – 21. – P. 1–7.

17. Spencer, M. Silicene: Structure, Properties and Applications / M. Spencer, T. Morishita. – Springer. – 2016. – 283 p.

18. Hu, W. Structural, Electronic, and Optical Properties of Hybrid Silicene and Graphene Nanocomposite / W. Hu, Z. Li, J.J. Yang // Chem. Phys. – 2013. – V. 139. – P. 154704. DOI: 10.1063/1.4824887.

19. URL: https://jp-minerals.org/vesta/en/

20. Qin, R. First-principles calculations of mechanical and electronic properties of silicene under strain / R. Qin, C.-H. Wang, W. Zhu, et. al. // AIP Adv. – 2012. – Vol. 2. – P. 022159. DOI: 10.1063/1.4732134.