Tunable phase stability and contact resistance of monolayer transition metal dichalcogenides contacts with metal
Source abstract
Abstract
Abstract Monolayer transition metal dichalcogenides/metal (MX2/metal) based transistors have been widely studied. However, further development is hindered by the large contact resistance between MX2 and metal contact. In this paper, we demonstrated that interfacial charge transfer between MX2 and metal is the key for tuning contact resistance. With the lattice misfit criterion applied to screen combination of MX2s and metals, it has been found out that both phase stability of MX2 and contact nature between MX2 and metal will be sensitively affected by interfacial charge transfer. Additionally, we have identified seven MX2/metal systems that can potentially form zero Schottky barrier contacts utilizing phase engineering. On base of interfacial charge calculations and contact resistance analysis, we have presented three types of MX2/metal contacts that can be formed with distinguished contact resistance. Our theoretical results not only demonstrate various choice of MX2/metal designs in order to achieve different amounts of interfacial charge transfer as well as manipulate contact resistance, but also shed light on designing ohmic contacts in MX2/metal systems.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Graphene research and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (51)
Show source-provided references
1. Ouyang, B. & Song, J. Strain engineering of magnetic states of vacancy-decorated hexagonal boron nitride. Appl. Phys. Lett. 103, 102401 (2013).10.1063/1.4819266 ↗
2. Ouyang, B. & Song, J. Covalent pathways in engineering h-BN supported graphene. Carbon 98, 449–456 (2016).10.1016/j.carbon.2015.10.100 ↗
3. Song, J., Ouyang, B. & Medhekar, N. V. Energetics and kinetics of Li intercalation in irradiated graphene scaffolds. ACS Appl. Mater. Interfaces 5, 12968–12974 (2013).10.1021/am403685w ↗
4. Ouyang, B., Meng, F. & Song, J. Energetics and kinetics of vacancies in monolayer graphene boron nitride heterostructures. 2D Mater. 1, 035007 (2014).10.1088/2053-1583/1/3/035007 ↗
5. Ouyang, B., Chen, C. & Song, J. Conjugated π electron engineering of generalized stacking fault in graphene and h -BN. Nanotechnology 29, 09LT01 (2018).10.1088/1361-6528/aaa663 ↗
6. Ouyang, B. & Song, J. Tuning magnetic states of planar graphene/h-BN monolayer heterostructures via interface transition metal-vacancy complexes. J. Phys. Chem. C. 120, 23529–23535 (2016).10.1021/acs.jpcc.6b06789 ↗
7. Ouyang, B., Mi, Z. & Song, J. Bandgap transition of 2H transition metal dichalcogenides: predictive tuning via inherent interface coupling and strain. J. Phys. Chem. C. 120, 8927–8935 (2016).10.1021/acs.jpcc.5b12677 ↗
8. Lu, N. et al. MoS2/MX2 heterobilayers: bandgap engineering via tensile strain or external electrical field. Nanoscale 6, 2879–2886 (2014).10.1039/C3NR06072A ↗
9. Mak, K. F., Lee, C., Hone, J., Shan, J. & Heinz, T. F. Atomically thin MoS2: a new direct-gap semiconductor. Phys. Rev. Lett. 105, 136805 (2010).10.1103/PhysRevLett.105.136805 ↗
10. Desai, S. B. et al. MoS2 transistors with 1-nanometer gate lengths. Science 354, 99–102 (2016).10.1126/science.aah4698 ↗
11. Allain, A., Kang, J., Banerjee, K. & Kis, A. Electrical contacts to two-dimensional semiconductors. Nat. Mater. 14, 1195–1205 (2015).10.1038/nmat4452 ↗
12. Radisavljevic, B., Radenovic, A., Brivio, J., Giacometti, V. & Kis, A. Single-layer MoS2 transistors. Nat. Nano. 6, 147–150 (2011).10.1038/nnano.2010.279 ↗
13. Kang, J.., Liu, W.., Sarkar, D.., Jena, D.., & Banerjee, K.. Computational study of metal contacts to monolayer transition-metal dichalcogenidesemiconductors. Phys. Rev. X4, 031005 (2014).10.1103/PhysRevX.4.031005 ↗
14. Gong, C. et al. Metal contacts on physical vapor deposited monolayer MoS2. ACS Nano 7, 11350–11357 (2013).10.1021/nn4052138 ↗
15. Smyth, C. M., Addou, R., McDonnell, S., Hinkle, C. L. & Wallace, R. M. Contact metal–MoS2 interfacial reactions and potential implications on MoS2-based device performance. J. Phys. Chem. C. 120, 14719–14729 (2016).10.1021/acs.jpcc.6b04473 ↗
16. Leong, W. S. et al. Low resistance metal contacts to MoS2 devices with nickel-etched-graphene electrodes. ACS Nano 9, 869–877 (2015).10.1021/nn506567r ↗
17. Bruix, A. et al. Single-layer MoS2 on Au(111): band gap renormalization and substrate interaction. Phys. Rev. B 93, 165422 (2016).10.1103/PhysRevB.93.165422 ↗
18. Cook, M. et al. Influence of interface coupling on the electronic properties of the Au/MoS2 junction. Phys. Rev. B 92, 201302 (2015).10.1103/PhysRevB.92.201302 ↗
19. Zhou, Y. et al. Compliant substrate epitaxy: Au on MoS2. Phys. Rev. B 93, 054106 (2016).10.1103/PhysRevB.93.054106 ↗
20. Popov, I., Seifert, G. & Tománek, D. Designing electrical contacts to MoS2 monolayers: a computational study. Phys. Rev. Lett. 108, 156802 (2012).10.1103/PhysRevLett.108.156802 ↗
21. Wang, Y. et al. Does p-type ohmic contact exist in WSe2-metal interfaces? Nanoscale 8, 1179–1191 (2016).10.1039/C5NR06204G ↗
22. Ouyang, B., Ou, P., Wang, Y., Mi, Z. & Song, J. Phase engineering of MoS2 through GaN/AlN substrate coupling and electron doping. Phys. Chem. Chem. Phys. 18, 33351–33356 (2016).10.1039/C6CP05404H ↗
23. Ouyang, B., Xiong, S., Yang, Z., Jing, Y. & Wang, Y. MoS2 heterostructure with tunable phase stability: strain induced interlayer covalent bond formation. Nanoscale 9, 8126–8132 (2017).10.1039/C7NR02070H ↗
24. Srivastava, S. K. & Avasthi, B. N. Synthesis and characterization of indium intercalation compounds of molybdenum diselenide, In x MoSe2 (0 ≤ x ≤ 1). J. Mater. Sci. 24, 1919–1924 (1989).10.1007/BF02385399 ↗
25. Tang, W., Sanville, E. & Henkelman, G. A grid-based Bader analysis algorithm without lattice bias. J. Phys. Condens. Matter 21, 084204 (2009).10.1088/0953-8984/21/8/084204 ↗
26. Yu, M. & Trinkle, D. R. Accurate and efficient algorithm for Bader charge integration. J. Chem. Phys. 134, 064111 (2011).10.1063/1.3553716 ↗
27. Henkelman, G., Arnaldsson, A. & Jónsson, H. A fast and robust algorithm for Bader decomposition of charge density. Comp. Mater. Sci. 36, 354–360 (2006).10.1016/j.commatsci.2005.04.010 ↗
28. Kanthavel, K., Sumesh, K. R. & Saravanakumar, P. Study of tribological properties on Al/Al2O3/MoS2 hybrid composite processed by powder metallurgy. Alex. Eng. J. 55, 13–17 (2016).10.1016/j.aej.2016.01.024 ↗
29. Li, N., Feng, L.-p., Su, J., Zeng, W., & Liu, Z.-t. Optical and electrical properties of Al:WS2 films prepared by atomic layer deposition and vulcanization. RSC Adv. 6, 64879–64884 (2016).10.1039/C6RA10474F ↗
30. Ye, Y. et al. Electrical generation and control of the valley carriers in a monolayer transition metal dichalcogenide. Nat. Nano. 11, 598 (2016).10.1038/nnano.2016.49 ↗
31. Gardos, M. N. An Analysis of the Ga/In/WSe2 Lubricant Compact. ASLE Trans. 28, 231–238 (1985).10.1080/05698198508981616 ↗
32. Deshpande, M. P., Patel, P. D., Vashi, M. N. & Agarwal, M. K. Effect of intercalating indium in WSe2 single crystals. J. Cryst. Growth 197, 833–840 (1999).10.1016/S0022-0248(98)00896-3 ↗
33. Xiong, S. et al. Size and shape dependent surface free energy of metallic nanoparticles. J. Comput. Theor. Nanosci. 8, 2477–2481 (2011).10.1166/jctn.2011.1982 ↗
34. Xiong, S. et al. Modeling size effects on the surface free energy of metallic nanoparticles and nanocavities. Phys. Chem. Chem. Phys. 13, 10648–10651 (2011).10.1039/c0cp02102d ↗
35. Perdew, J., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).10.1103/PhysRevLett.77.3865 ↗
36. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994).10.1103/PhysRevB.50.17953 ↗
37. Grimme, S., Ehrlich, S. & Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 32, 1456–1465 (2011).10.1002/jcc.21759 ↗
38. Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27, 1787–1799 (2006).10.1002/jcc.20495 ↗
39. Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 132, 154104 (2010).10.1063/1.3382344 ↗
40. Zhong, H. et al. Interfacial properties of monolayer and bilayer MoS2 contacts with metals: beyond the energy band calculations. Sci. Rep. 6, 21786 (2016).10.1038/srep21786 ↗
41. Kormányos, A., Zólyomi, V., Drummond, N. D. & Burkard, G. Spin-orbit coupling, quantum dots, and qubits in monolayer transition metal dichalcogenides. Phys. Rev. X 4, 011034 (2014).
42. Kuc, A. & Heine, T. The electronic structure calculations of two-dimensional transition-metal dichalcogenides in the presence of external electric and magnetic fields. Chem. Soc. Rev. 44, 2603–2614 (2015).10.1039/C4CS00276H ↗
43. Kormányos, A. et al. Monolayer MoS2: trigonal warping, the valley, and spin-orbit coupling effects. Phys. Rev. B 88, 045416 (2013).10.1103/PhysRevB.88.045416 ↗
44. Ouyang, B., Lan, G., Guo, Y., Mi, Z. & Song, J. Phase engineering of monolayer transition-metal dichalcogenide through coupled electron doping and lattice deformation. Appl. Phys. Lett. 107, 191903 (2015).10.1063/1.4934836 ↗
45. Guo, Y. et al. Probing the dynamics of the metallic-to-semiconducting structural phase transformation in MoS2 crystals. Nano Lett. 15, 5081–5088 (2015).10.1021/acs.nanolett.5b01196 ↗
46. Kappera, R. et al. Phase-engineered low-resistance contacts for ultrathin MoS2 transistors. Nat. Mater. 13, 1128–1134 (2014).10.1038/nmat4080 ↗
47. Lin, Y.-C., Dumcenco, D. O., Huang, Y.-S. & Suenaga, K. Atomic mechanism of the semiconducting-to-metallic phase transition in single-layered MoS2. Nat. Nano. 9, 391–396 (2014).10.1038/nnano.2014.64 ↗
48. Medeiros, P. V. C., Tsirkin, S. S., Stafström, S. & Björk, J. Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator. Phys. Rev. B 91, 041116 (2015).10.1103/PhysRevB.91.041116 ↗
49. Medeiros, P. V. C., Stafström, S. & Björk, J. Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding. Phys. Rev. B 89, 041407 (2014).10.1103/PhysRevB.89.041407 ↗
50. Voiry, D., Mohite, A. & Chhowalla, M. Phase engineering of transition metal dichalcogenides. Chem. Soc. Rev. 44, 2702–2712 (2015).10.1039/C5CS00151J ↗
51. Kang, Y. et al. Plasmonic hot electron induced structural phase transition in a MoS2 monolayer. Adv. Mater. 26, 6467–6471 (2014).10.1002/adma.201401802 ↗