SỰ HÌNH THÀNH DẠNG MỚI CỦA GERMANENE TRÊN MÀNG ĐƠN LỚP h-BN
Nội dung chính của bài viết
Tóm tắt
Sự hình thành germanene bằng cách lắng đọng từ trạng thái khí lên chất nền là boron nitride được nghiên cứu thông qua mô phỏng bằng phương pháp động lực học phân tử. Dạng germanene mới này có cấu trúc dạng tổ ong tam giác và chúng tôi gọi dạng mới này là 'gernamene tổ ong - tam giác'. Cấu trúc nguyên tử của trh-germanene này được phân tích chi tiết thông qua tính toán số phối vị và phân bố góc liên kết, thống kê vòng, phân bố khoảng cách giữa các nguyên tử, độ nhấp nhô của mô hình. Ngoài ra, các tính toán lý thuyết bằng DFT của chúng tôi xác nhận sự tồn tại của trh-germanene ở cả dạng nhấp nhô và dạng phẳng trên chất nền h-BN, cũng như trong các cấu hình đơn lớp. Trong khi trh-germanene nhấp nhô thể hiện độ ổn định cao hơn so với dạng phẳng tương ứng, thì nó vẫn kém ổn định hơn h-germanene thông thường.
Từ khóa
Germanene có cấu trúc tổ ong tam giác, mô phỏng MD và tính toán DFT, dạng mới của germanene, cấu trúc tổ ong tam giác
Chi tiết bài viết
Tài liệu tham khảo
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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
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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
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