FORMATION OF NEW FORM OF GERMANENE ON h-BN SUBSTRATE
Main Article Content
Abstract
Formation of the new germanene by deposition from the gaseous-like state onto the 2D hexagonal boron nitride substrate is studied via molecular dynamics simulations. This new form of germanene has a triangular honeycomb structure, and we call this new form ‘triangular honeycomb germanene’ (trh-germanene). The atomic structure of this trh-germanene is analyzed in detail by considering the coordination number and bond-angle distributions, ring statistics, interatomic distance distribution, buckling, and/or rippling of the sample. In addition, our density functional theory (DFT) calculations validate the existence of trh-germanene in both buckled and flat forms on the h-BN substrate, as well as in free-standing configurations. While the buckled trh-germanene exhibits greater stability than its flat counterpart, it remains less stable than conventional
h-germanene.
Keywords
germanene with triangular honeycomb structure, MD simulation and DFT calculations, New form of germanene, Triangular honeycomb structure
Article Details
References
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Bechstedt, F., Gori, P., & Pulci, O. (2021). Beyond graphene: Clean, hydrogenated and halogenated silicene, germanene, stanene, and plumbene. Progress in Surface Science, 96(3), 100615. https://doi.org/10.1016/j.progsurf.2021.100615
Cai, Y., Chuu, C.-P., Wei, C. M., & Chou, M. Y. (2013). Stability and electronic properties of germanene on graphene. Physical Review B, 88(24), 245408. https://doi.org/10.1016/j.rinp.2021.104545
Dimoulas, A. (2015). Silicene and germanene for microelectronics. Microelectronic Engineering, 131, 68–78. https://doi.org/10.1016/j.mee.2014.08.013
Ezawa, M., Salomon, E., De Padova, P., Solonenko, D., Vogt, P., Davila, M. E., Molle, A., Angot, T., & Le Lay, G. (2018). Fundamentals and functionalities of silicene, germanene, and stanene, La Rivista del Nuovo Cimento, 41(4), 175–224. https://doi.org/10.1393/ncr/i2018-10145-y
Grassano, D., Pulci, O., Shubnyi, V. O., Sharapov, S. G., Gusynin, V. P., Kavokin, A. V., & Varlamov, A. A. (2018). Detection of topological phase transitions through entropy measurements: the case of germanene. Physical Review B, 97(20), 205442. https://doi.org/10.1103/PhysRevB.97.205442
Humphrey, W., Dalke, A., & Schulten, K. (1996). VMD—Visual molecular dynamics. Journal of Molecular Graphics, 14(1), 33–38. https://doi.org/10.1016/0263-7855(96)00018-5
Kaloni, T. P., Schreckenbach, G., Freund, M. S., & Schwingenschlögl, U. (2016). Current developments in silicene and germanene. Physica Status Solidi (RRL) - Rapid Research Letters, 10(2), 133. https://doi.org/10.1002/pssr.201510338
Kinaci, A., Haskins, J. B., Sevik, C., & Çağın, T. (2012). Thermal conductivity of BN-C nanostructures. Physical Review B—Condensed Matter and Materials Physics, 86(11), 115410. https://doi.org/10.1103/PhysRevB.86.115410
Kubo, O., Kinoshita, S., Sato, H., Miyamoto, K., Sugahara, R., Endo, S., Tabata, H., Okuda, T., & Katayama, M. (2021). Kagome-like structure of germanene deposited on Al(111). Physical Review B, 104(8), 085404. https://doi.org/10.1103/PhysRevB.104.085404
Le Roux, S., & Petkov, V. (2010). ISAACS: Integrated software for atomic structure analysis from X-ray scattering. Journal of Applied Crystallography, 43(1), 181–185.
Li, L., Lu, S.-z., Pan, J., Qin, Z., Wang, Y.-q., Wang, Y., Cao, G., Du, S., & Gao, H.-J. (2014). Buckled germanene formation on Pt(111). Advanced Materials, 26(28), 4820–4824. https://doi.org/10.1002/adma.201400909
Mahdizadeh, S. J., & Akhlamadi, G. (2017). Optimized Tersoff empirical potential for germanene. Journal of Molecular Graphics and Modelling, 72, 1–5. https://doi.org/10.1016/j.jmgm.2016.11.009
Malcolm, J. D., & Nicol, E. J. (2016). Frequency-dependent polarizability, plasmons, and screening in the two-dimensional pseudospin-1 dice lattice. Physical Review B, 93(16), 165433. https://doi.org/10.1103/PhysRevB.93.165433
Matthes, L., & Bechstedt, F. (2014). Influence of edge and field effects on topological states of germanene nanoribbons from self-consistent calculations. Physical Review B, 90(16), 165431. https://doi.org/10.1103/PhysRevB.90.165431
Moreira, M. D., Miwa, R. H., & Venezuela, P. (2004). Electronic and structural properties of germanium self-interstitials. Physical Review B, 70(11), 115215. https://doi.org/10.1103/PhysRevB.70.115215
Nguyen, H. G., Tran, T. T. H., Le, N. N., Nguyen, T. N., & Vo, V. H. (2018). Formation of graphene on BN substrate by vapor deposition method and size effects on its structure. Physica B: Condensed Matter, 534, 26–33. https://doi.org/10.1016/j.physb.2017.12.066
Nguyen, H. G., Tran, T. T. H., & Vo, V. H. (2019). Structural and thermodynamic properties of two-dimensional confined germanene: a molecular dynamics and DFT study. Materials Research Express, 6(8), 086411. https://doi.org/10.1088/2053-1591/ab1d12
Nguyen, H. G., Vo, V. H., & Tran, T. T. H. (2020). Melting of two-dimensional perfect crystalline and polycrystalline germanene. Physica E: Low-dimensional Systems and Nanostructures, 119, 114021. https://doi.org/10.1016/j.physe.2020.114021
Ni, Z., Minamitani, E., Ando, Y., & Watanabe, S. (2017). Germanene and stanene on two-dimensional substrates: Dirac cone and Z2 invariant. Physical Review B, 96(7), 075427. https://doi.org/10.1103/PhysRevB.96.075427
Nijamudheen, A., Bhattacharjee, R., Choudhury, S., & Datta, A. (2015). Electronic and chemical properties of germanene: the crucial role of buckling. The Journal of Physical Chemistry C, 119(7), 3802–3809. https://doi.org/10.1021/jp511488m
Plimpton, S. (1995). Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics, 117(1), 1–19. https://doi.org/10.1006/jcph.1995.1039
Sante, D., Wu, X., Fink, M., Hanke, W., & Thomale, R. (2019). Triplet superconductivity in the Dirac semimetal germanene on a substrate. Physical Review B, 99(20), 201106. https://doi.org/10.1103/PhysRevB.99.201106
Vo, V. H., & Nguyen, H. G., (2019). Compression-induced square-triangle solid-solid phase transition in 2D simple monatomic system, Physica E: Low-dimensional Systems and Nanostructures, 113, 35-42. https://doi.org/10.1016/j.physe.2019.05.001
Vo, V. H., Tran, N. T. T., Nguyen, H. G. & To, Q. D. (2020). A new allotrope of two-dimensional FeC compound. Computational Materials Science, 181, https://doi.org/109730. 10.1016/j.commatsci.2020.109730
Wang, M., Liu L., Liu C., & Yao Y. (2016). van der Waals Heterostructures of Germanene, Stanene and Silicene with Hexagonal Boron Nitride and Their Topological Domain Walls. Physical Review B, 93,155412. https://doi.org/10.1103/PhysRevB.93.155412