Structural prediction of stabilized atomically thin tin layers
Source abstract
Abstract
Abstract The family of group IV two-dimensional materials shows a rich variety of structural, electronic and topological properties. Only graphene is stable in the honeycomb structure, while buckling and dumbbell configurations stabilize silicene and germanene. Here we investigate from first principles the lowest-energy atomic arrangements of atomically-thin tin layers. Our calculations are performed with a very efficient method for global structural prediction, combined with constrains that enforce the desired one-dimensional confinement and include the effect of strain due to the substrate. We discover a series of new structures that span a large range of atomic densities and are considerably more stable than hexagonal single- or double-layer stanene, as well as dumbbell structures. The ground state, a metallic double layer with a square lattice that lies 295 meV/atom below honeycomb stanene and only 149 meV/atom above bulk α-tin, is akin to the atomic arrangement of a layer of romarchite tin oxide. Due to its enhanced stability with respect to honeycomb stanene, we propose that this structure can be easily synthesized on appropriate lattice-matched metallic substrates.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Graphene research and applications · Topological Materials and Phenomena · 2D Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (36)
Show source-provided references
1. Novoselov, K. S. et al. Electric field effect in atomically thin carbon films. Science 306, 666–669 (2004).10.1126/science.1102896 ↗
2. Novoselov, K. S. et al. Two-dimensional gas of massless dirac fermions in graphene. Nature 438, 197 (2005).10.1038/nature04233 ↗
3. Choi, W. et al. Recent development of two-dimensional transition metal dichalcogenides and their applications. Mater. Today 20, 116–130 (2017).10.1016/j.mattod.2016.10.002 ↗
4. Wang, G. et al. Colloquium: Excitons in atomically thin transition metal dichalcogenides. Rev. Mod. Phys. 90, 021001 (2018).10.1103/RevModPhys.90.021001 ↗
5. Liao, M. et al. Superconductivity in few-layer stanene. Nat. Phys. 14, 344–348 (2018).10.1038/s41567-017-0031-6 ↗
6. Takahashi, L. & Takahashi, K. Low temperature pollutant trapping and dissociation over two-dimensional tin. Phys. Chem. Chem. Phys. 17, 21394–21396 (2015).10.1039/C5CP03382A ↗
7. Liu, C.-C., Jiang, H. & Yao, Y. Low-energy effective hamiltonian involving spin-orbit coupling in silicene and two-dimensional germanium and tin. Phys. Rev. B 84, 195430 (2011).10.1103/PhysRevB.84.195430 ↗
8. Fu, B., Abid, M. & Liu, C.-C. Systematic study on stanene bulk states and the edge states of its zigzag nanoribbon. New J. Phys. 19, 103040 (2017).10.1088/1367-2630/aa8c46 ↗
9. Xu, Y. et al. Large-gap quantum spin hall insulators in tin films. Phys. Rev. Lett. 111, 136804 (2013).10.1103/PhysRevLett.111.136804 ↗
10. Vogt, P. et al. Silicene: Compelling experimental evidence for graphenelike two-dimensional silicon. Phys. Rev. Lett. 108, 155501 (2012).10.1103/PhysRevLett.108.155501 ↗
11. Dávila, M. E., Xian, L., Cahangirov, S., Rubio, A. & Lay, G. L. Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene. New J. Phys. 16, 095002 (2014).10.1088/1367-2630/16/9/095002 ↗
12. Zhu, F.-f. et al. Epitaxial growth of two-dimensional stanene. Nat. Mater. 14, 1020–1025 (2015).10.1038/nmat4384 ↗
13. Yuhara, J. et al. Large area planar stanene epitaxially grown on Ag (111). 2D Mater. 5, 025002 (2018).10.1088/2053-1583/aa9ea0 ↗
14. Cahangirov, S., Topsakal, M., Aktürk, E., Şahin, H. & Ciraci, S. Two- and one-dimensional honeycomb structures of silicon and germanium. Phys. Rev. Lett. 102, 236804 (2009).10.1103/PhysRevLett.102.236804 ↗
15. Matusalem, F., Marques, M., Teles, L. K. & Bechstedt, F. Stability and electronic structure of two-dimensional allotropes of group-iv materials. Phys. Rev. B 92, 045436 (2015).10.1103/PhysRevB.92.045436 ↗
16. Zhang, Y., Rubio, A. & Le Lay, G. Emergent elemental two-dimensional materials beyond graphene. J. Phys. D: Appl. Phys. 50, 053004 (2017).10.1088/1361-6463/aa4e8b ↗
17. Cahangirov, S. et al. Atomic structure of the $$\sqrt 3 \times \sqrt 3$$ phase of silicene on Ag (111). Phys. Rev. B 90, 035448 (2014).10.1103/PhysRevB.90.035448 ↗
18. Borlido, P., Rödl, C., Marques, M. A. & Botti, S. The ground state of two-dimensional silicon. 2D Mater. 5, 035010 (2018).10.1088/2053-1583/aab9ea ↗
19. Saxena, S., Chaudhary, R. P. & Shukla, S. Stanene: atomically thick free-standing layer of 2d hexagonal tin. Sci. Rep. 6, 31073 (2016).10.1038/srep31073 ↗
20. Oganov, A. R., Saleh, G. & Kvashnin, A. G. (eds) Computational Materials Discovery (The Royal Society of Chemistry, UK 2019).10.1039/9781788010122 ↗
21. Goedecker, S. Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems. J. Chem. Phys. 120, 9911–9917 (2004).10.1063/1.1724816 ↗
22. Amsler, M. & Goedecker, S. Crystal structure prediction using the minima hopping method. J. Chem. Phys. 133, 224104 (2010).10.1063/1.3512900 ↗
23. Sarmiento-Prez, R., Cerqueira, T. F. T., Körbel, S., Botti, S. & Marques, M. A. L. Prediction of stable nitride perovskites. Chem. Mater. 27, 5957–5963 (2015).10.1021/acs.chemmater.5b02026 ↗
24. Cerqueira, T. F. T. et al. Identification of novel cu, ag, and au ternary oxides from global structural prediction. Chem. Mater. 27, 4562–4573 (2015).10.1021/acs.chemmater.5b00716 ↗
25. Aradi, B., Hourahine, B. & Frauenheim, T. DFTB+, a sparse matrix-based implementation of the DFTB method. J. Phys. Chem. A 111, 5678–5684 (2007).10.1021/jp070186p ↗
26. Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996).10.1103/PhysRevB.54.11169 ↗
27. Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999).10.1103/PhysRevB.59.1758 ↗
28. Togo, A. & Tanaka, I. First principles phonon calculations in materials science. Scr. Mater. 108, 1–5 (2015).10.1016/j.scriptamat.2015.07.021 ↗
29. Perdew, J. P. & Wang, Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45, 13244–13249 (1992).10.1103/PhysRevB.45.13244 ↗
30. He, L. et al. Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations. Phys. Rev. B 89, 064305 (2014).10.1103/PhysRevB.89.064305 ↗
31. Mounet, N. et al. Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds. Nat. Nanotechnol. 13, 246 (2018).10.1038/s41565-017-0035-5 ↗
32. Na, S.-H. & Park, C.-H. First-principles study of structural phase transition of Sn. J. Korean Phys. Soc. 56, 494–497 (2010).10.3938/jkps.56.494 ↗
33. Tang, P. et al. Stable two-dimensional dumbbell stanene: A quantum spin hall insulator. Phys. Rev. B 90, 121408 (2014).10.1103/PhysRevB.90.121408 ↗
34. Borlido, P., Steigemann, C., Lathiotakis, N. N., Marques, M. A. & Botti, S. Structural prediction of two-dimensional materials under strain. 2D Mater. 4, 045009 (2017).10.1088/2053-1583/aa85c6 ↗
35. Huran, A. W., Steigemann, C., Frauenheim, T., Aradi, B. & Marques, M. A. L. Efficient automatized density-functional tight-binding parametrizations: Application to group iv elements. J. Chem. Theory Comput. 14, 2947–2954 (2018).10.1021/acs.jctc.7b01269 ↗
36. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).10.1103/PhysRevLett.77.3865 ↗