Predicting two-dimensional topological phases in Janus materials by substitutional doping in transition metal dichalcogenide monolayers
Source abstract
Abstract
Abstract Ultrathin Janus two-dimensional (2D) materials are attracting intense interest currently. Substitutional doping of 2D transition metal dichalcogenides (TMDs) is of importance for tuning and possible enhancement of their electronic, physical and chemical properties toward industrial applications. Using systematic first-principles computations, we propose a class of Janus 2D materials based on the monolayers MX2 (M = V, Nb, Ta, Tc, or Re; X = S, Se, or Te) with halogen (F, Cl, Br, or I) or pnictogen (N, P, As, Sb, or Bi) substitution. Nontrivial phases are obtained on pnictogen substitution of group VB (V, Nb, or Ta), whereas for group VIIB (Tc or Re), the nontrivial phases are obtained for halogen substitution. Orbital analysis shows that the nontrivial phase is driven by the splitting of M-dyz and M-dxz orbitals. Our study demonstrates that the Janus 2D materials have the tunability and suitability for synthesis under various conditions.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Perovskite Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (72)
Show source-provided references
1. Kane, C. L. & Mele, E. J. Quantum spin hall effect in graphene. Phys. Rev. Lett. 95, 1–4 (2005).
2. Kane, C. L. & Mele, E. J. Z2 topological order and the quantum spin hall effect. Phys. Rev. Lett. 95, 3–6 (2005).
3. Hasan, M. Z. & Kane, C. L. Colloquium: topological insulators. Rev. Mod. Phys. 82, 3045–3067 (2010).10.1103/RevModPhys.82.3045 ↗
4. Bansil, A., Lin, H. & Das, T. Colloquium: topological band theory. Rev. Mod. Phys. 88, 1–37 (2016).10.1103/RevModPhys.88.021004 ↗
5. Kou, L., Ma, Y., Sun, Z., Heine, T. & Chen, C. Two-Dimensional Topological Insulators: Progress and Prospects. J. Phys. Chem. Lett. 8, 1905–1919 (2017).10.1021/acs.jpclett.7b00222 ↗
6. Liu, C.-C., Feng, W. & Yao, Y. Quantum spin hall effect in silicene. Phys. Rev. Lett. 107, 076802 (2011).10.1103/PhysRevLett.107.076802 ↗
7. Chuang, F. C. et al. Tunable topological electronic structures in Sb(111) bilayers: a first-principles study. Appl. Phys. Lett. 102, 1–5 (2013).
8. Xu, Y. et al. Large-gap quantum spin hall insulators in tin films. Phys. Rev. Lett. 111, 1–5 (2013).
9. Chuang, F. C. et al. Prediction of large-gap two-dimensional topological insulators consisting of bilayers of group III elements with Bi. Nano Lett. 14, 2505–2508 (2014).10.1021/nl500206u ↗
10. Fu, L. Topological crystalline insulators. Phys. Rev. Lett. 106, 1–4 (2011).10.1103/PhysRevLett.106.106802 ↗
11. Hsieh, T. H. et al. Topological crystalline insulators in the SnTe material class. Nat. Commun. 3, 982 (2012).10.1038/ncomms1969 ↗
12. Wrasse, E. O. & Schmidt, T. M. Prediction of two-dimensional topological crystalline insulator in PbSe monolayer. Nano Lett. 14, 5717–5720 (2014).10.1021/nl502481f ↗
13. Hsu, C. H. et al. Two-dimensional topological crystalline insulator phase in Sb/Bi planar honeycomb with tunable dirac gap. Sci. Rep. 6, 1–7 (2016).10.1038/s41598-016-0001-8 ↗
14. Liu, C. C. et al. Low-energy effective Hamiltonian for giant-gap quantum spin Hall insulators in honeycomb X-hydride/halide (X = N-Bi) monolayers. Phys. Rev. B Condens. Matter Mater. Phys. 90, 195427 (2014).10.1103/PhysRevB.90.085431 ↗
15. Li, L., Zhang, X., Chen, X. & Zhao, M. Giant topological nontrivial band gaps in chloridized gallium bismuthide. Nano Lett. 15, 1296–1301 (2015).10.1021/nl504493d ↗
16. Crisostomo, C. P. et al. Robust large gap two-dimensional topological insulators in hydrogenated III-V buckled honeycombs. Nano Lett. 15, 6568–6574 (2015).10.1021/acs.nanolett.5b02293 ↗
17. Yao, L. Z. et al. Predicted growth of two-dimensional topological insulator thin films of III-V compounds on Si(111) substrate. Sci. Rep. 5, 1–6 (2015).
18. Hsu, C. H. et al. The nontrivial electronic structure of Bi/Sb honeycombs on SiC(0001). New J. Phys. 17, 025005 (2015).10.1088/1367-2630/17/2/025005 ↗
19. Chuang, F. C. et al. Prediction of two-dimensional topological insulator by forming a surface alloy on Au/Si(111) substrate. Phys. Rev. B 93, 1–5 (2016).10.1103/PhysRevB.93.035429 ↗
20. Reis, F. et al. Bismuthene on a SiC substrate. Science 357, 287–290 (2017).10.1126/science.aai8142 ↗
21. Hsu, C. H. et al. Growth of a predicted two-dimensional topological insulator based on InBi-Si(111)- 7 × 7. Phys. Rev. B 98, 2–7 (2018).10.1103/PhysRevB.98.121404 ↗
22. Pierucci, D. et al. Tunable doping in hydrogenated single layered molybdenum disulfide. ACS Nano 11, 1755–1761 (2017).10.1021/acsnano.6b07661 ↗
23. Manzeli, S., Ovchinnikov, D., Pasquier, D., Yazyev, O. V. & Kis, A. 2D transition metal dichalcogenides. Nat. Rev. Mater. 2, 17033 (2017).10.1038/natrevmats.2017.33 ↗
24. Dolui, K., Rungger, I., Das Pemmaraju, C. & Sanvito, S. Possible doping strategies for MoS2 monolayers: an ab initio study. Phys. Rev. B Condens. Matter Mater. Phys. 88, 1–9 (2013).10.1103/PhysRevB.88.075420 ↗
25. Qu, Y., Pan, H. & Kwok, C. T. Hydrogenation-controlled phase transition on two-dimensional transition metal dichalcogenides and their unique physical and catalytic properties. Sci. Rep. 6, 1–13 (2016).10.1038/s41598-016-0001-8 ↗
26. Chen, W., Hou, X., Shi, X. & Pan, H. Two-dimensional janus transition metal oxides and chalcogenides: multifunctional properties for photocatalysts, electronics, and energy conversion. ACS Appl. Mater. Interfaces 10, 35289–35295 (2018).10.1021/acsami.8b13248 ↗
27. Onofrio, N., Guzman, D. & Strachan, A. Novel doping alternatives for single-layer transition metal dichalcogenides. J. Appl. Phys. 122, 185102 (2017).10.1063/1.4994997 ↗
28. Raffone, F., Ataca, C., Grossman, J. C. & Cicero, G. MoS2 enhanced T-phase stabilization and tunability through alloying. J. Phys. Chem. Lett. 7, 2304–2309 (2016).10.1021/acs.jpclett.6b00794 ↗
29. Suh, J. et al. Doping against the native propensity of MoS2: degenerate hole doping by cation substitution. Nano Lett. 14, 6976–6982 (2014).10.1021/nl503251h ↗
30. Zhang, K. et al. Manganese doping of monolayer MoS2: the substrate is critical. Nano Lett. 15, 6586–6591 (2015).10.1021/acs.nanolett.5b02315 ↗
31. Azcatl, A. et al. Covalent nitrogen doping and compressive strain in MoS2 by remote N2 plasma exposure. Nano Lett. 16, 5437–5443 (2016).10.1021/acs.nanolett.6b01853 ↗
32. Zheng, Y. R. et al. Doping-induced structural phase transition in cobalt diselenide enables enhanced hydrogen evolution catalysis. Nat. Commun. 9, 2533 (2018).10.1038/s41467-018-04954-7 ↗
33. Wang, Y. et al. Structural phase transition in monolayer MoTe2 driven by electrostatic doping. Nature 550, 487–491 (2017).10.1038/nature24043 ↗
34. Liu, P. et al. Autoperforation of 2D materials for generating two-terminal memristive Janus particles. Nat. Mater. 17, 1005–1012 (2018).10.1038/s41563-018-0197-z ↗
35. Zhang, J. et al. Janus monolayer transition-metal dichalcogenides. ACS Nano 11, 8192–8198 (2017).10.1021/acsnano.7b03186 ↗
36. Ng, S. W., Noor, N. & Zheng, Z. Graphene-based two-dimensional Janus materials. NPG Asia Mater. 10, 217–237 (2018).10.1038/s41427-018-0023-8 ↗
37. Hsu, C. H. et al. Quantum anomalous Hall insulator phase in asymmetrically functionalized germanene. Phys. Rev. B 96, 1–6 (2017).
38. Crisostomo, C. P. et al. Chemically induced large-gap quantum anomalous Hall insulator states in III-Bi honeycombs. npjComput. Mater. 3, 39 (2017).10.1038/s41524-017-0044-9 ↗
39. Jin, K. H. & Jhi, S. H. Quantum anomalous hall and quantum spin-hall phases in flattened Bi and Sb bilayers. Sci. Rep. 5, 8426 (2015).10.1038/srep08426 ↗
40. Hu, A. M., Wang, L. L., Xiao, W. Z., Xiao, G. & Rong, Q. Y. Electronic structures and magnetic properties in nonmetallic element substituted MoS2 monolayer. Comput. Mater. Sci. 107, 72–78 (2015).10.1016/j.commatsci.2015.05.021 ↗
41. Cheng, Y. C., Zhu, Z. Y., Mi, W. B., Guo, Z. B. & Schwingenschlögl, U. Prediction of two-dimensional diluted magnetic semiconductors: doped monolayer MoS2 systems. Phys. Rev. B Condens. Matter Mater. Phys. 87, 2–5 (2013).
42. Suh, J. et al. Reconfiguring crystal and electronic structures of MoS2 by substitutional doping. Nat. Commun. 9, 199 (2018).10.1038/s41467-017-02631-9 ↗
43. Yue, Q., Chang, S., Qin, S. & Li, J. Functionalization of monolayer MoS2 by substitutional doping: a first-principles study. Phys. Lett. A Gen. Solid State Phys. 377, 1362–1367 (2013).
44. Brown, P. A., Xu, C. & Shuford, K. L. Periodic trends of pnictogen substitution into a graphene monovacancy: a first-principles investigation. Chem. Mater. 26, 5735 (2014).10.1021/cm502754y ↗
45. Guo, S., Wang, Y., Wang, C., Tang, Z. & Zhang, J. Large spin-orbit splitting in the conduction band of halogen (F, Cl, Br, and I) doped monolayer WS2 with spin-orbit coupling. Phys. Rev. B 96, 1–7 (2017).
46. Rasmussen, F. A. & Thygesen, K. S. Computational 2D materials database: electronic structure of transition-metal dichalcogenides and oxides. J. Phys. Chem. C 119, 13169–13183 (2015).10.1021/acs.jpcc.5b02950 ↗
47. Lebègue, S., Björkman, T., Klintenberg, M., Nieminen, R. M. & Eriksson, O. Two-dimensional materials from data filtering and Ab Initio calculations. Phys. Rev. X 3, 1–7 (2013).
48. Ataca, C., Şahin, H. & Ciraci, S. Stable, single layer MX2_2012. J. Phys. Chem. C 116, 8983–8999 (2012).10.1021/jp212558p ↗
49. Hart, L. S. et al. Electronic bandstructure and van der Waals coupling of ReSe2revealed by high-resolution angle-resolved photoemission spectroscopy. Sci. Rep. 7, 1–9 (2017).10.1038/s41598-016-0028-x ↗
50. Zhao, R. et al. Two-dimensional tantalum disulfide: controlling structure and properties via synthesis. 2D Mater. 5, 025001 (2018).10.1088/2053-1583/aaa104 ↗
51. Hajiyev, P., Cong, C., Qiu, C. & Yu, T. Contrast and Raman spectroscopy study of single- and few-layered charge density wave material: 2H-TaSe2. Sci. Rep. 3, 2593 (2013).10.1038/srep02593 ↗
52. Fang, A. et al. Bursting at the seams: rippled monolayer bismuth on NbSe2. Sci. Adv. 4, eaaq0330 (2018).10.1126/sciadv.aaq0330 ↗
53. Wang, H. et al. High-quality monolayer superconductor NbSe2 grown by chemical vapour deposition. Nat. Commun. 8, 394 (2017).10.1038/s41467-017-00427-5 ↗
54. Bark, H. et al. Large-area niobium disulfide thin films as transparent electrodes for devices based on two-dimensional materials. Nanoscale 10, 1056–1062 (2018).10.1039/C7NR07593F ↗
55. Ji, Q. et al. Metallic vanadium disulfide nanosheets as a platform material for multifunctional electrode applications. Nano Lett. 17, 4908–4916 (2017).10.1021/acs.nanolett.7b01914 ↗
56. Boscher, N. D., Blackman, C. S., Carmalt, C. J., Parkin, I. P. & Prieto, A. G. Atmospheric pressure chemical vapour deposition of vanadium diselenide thin films. Appl. Surf. Sci. 253, 6041–6046 (2007).10.1016/j.apsusc.2007.01.002 ↗
57. Wang, Y., Sofer, Z., Luxa, J. & Pumera, M. Lithium exfoliated vanadium dichalcogenides (VS2, VSe2, VTe2) exhibit dramatically different properties from their bulk counterparts. Adv. Mater. Interfaces 3, 1–8 (2016).
58. Tongay, S. et al. Monolayer behaviour in bulk ReS2 due to electronic and vibrational decoupling. Nat. Commun. 5, 1–6 (2014).10.1038/ncomms4252 ↗
59. Chenet, D. A. et al. In-plane anisotropy in mono- and few-layer ReS2 probed by Raman spectroscopy and scanning transmission electron microscopy. Nano Lett. 15, 5667–5672 (2015).10.1021/acs.nanolett.5b00910 ↗
60. Jariwala, B. et al. Synthesis and characterization of ReS2 and ReSe2 layered chalcogenide single crystals. Chem. Mater. 28, 3352–3359 (2016).10.1021/acs.chemmater.6b00364 ↗
61. Fukui, T. & Hatsugai, Y. Quantum spin Hall effect in three dimensional materials: Lattice computation of Z2 topological invariants and its application to Bi and Sb. J. Phys. Soc. Jpn. 76, 1–5 (2007).10.1143/JPSJ.76.053702 ↗
62. Qiao, Z. et al. Quantum anomalous Hall effect in graphene from Rashba and exchange effects. Phys. Rev. B Condens. Matter Mater. Phys. 82, 3–6 (2010).
63. Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558–561 (1993).10.1103/PhysRevB.47.558 ↗
64. Kresse, G. & Furthmu, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).10.1103/PhysRevB.54.11169 ↗
65. Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B Condens. Matter Mater. Phys. 59, 1758–1775 (1999).10.1103/PhysRevB.59.1758 ↗
66. Rajagopal, A. K. & Callaway, J. Inhomogeneous electron gas. Phys. Rev. B 7, 1912–1919 (1973).10.1103/PhysRevB.7.1912 ↗
67. Kohn, W. & Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133 (1965).10.1103/PhysRev.140.A1133 ↗
68. Ceperley, D. M. & Alder, B. J. Ground state of the electron gas by a stochastic model. Phys. Rev. Lett. 45, 566–569 (1980).10.1103/PhysRevLett.45.566 ↗
69. Perdew, J. P. & Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23, 5048–5079 (1981).10.1103/PhysRevB.23.5048 ↗
70. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).10.1103/PhysRevLett.77.3865 ↗
71. Pack, J. D. & Monkhorst, H. J. ‘Special points for Brillouin-zone integrations’—a reply. Phys. Rev. B 16, 1748–1749 (1977).10.1103/PhysRevB.16.1748 ↗
72. Tanaka, I. Scripta materialia first principles phonon calculations in materials science. Scr. Mater. 108, 1–5 (2015).10.1016/j.scriptamat.2015.07.021 ↗