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Journal of Materials Science

, Volume 53, Issue 12, pp 9064–9075 | Cite as

Density functional theory study of electronic structure of defects and the role on the strain relaxation behavior of MoS2 bilayer structures

  • Jin Wang
  • Avinash M. Dongare
Computation
First Online:
Received:
Accepted:

Abstract

Recent capability of chemical vapor deposition (CVD) to grow large-area and high-quality monolayer and few-layered molybdenum disulfide (MoS2) structures renders intrinsic defects such as vacancies that alter the electronic properties of these structures. As a result, density functional theory (DFT) calculations are carried out to investigate the electronic structure of various types of CVD-grown vacancy defects and the role on the strain relaxation behavior of bilayer MoS2. DFT calculations suggest that additional charge states are activated in the gap between the valence band and conduction band for the atoms neighboring the defects in the layer and in the layer above the defects. In addition, the DFT results indicate that the presence of local defects lower energy barriers for strain relaxation of bilayer MoS2 attributed to sliding between the layers. These results demonstrate the modifications of the electronic properties of 2D structures and the strain due to the presence of defects.

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Notes

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Conflict of interest

There are no conflicts of interest.

Supplementary material

10853_2018_2220_MOESM1_ESM.docx (2.2 mb)
Supplementary material 1 (DOCX 2289 kb)

References

  1. 1.
    Splendiani A et al (2010) Emerging photoluminescence in monolayer MoS2. Nano Lett 10:1271–1275CrossRefGoogle Scholar
  2. 2.
    Butler SZ et al (2013) Progress, challenges, and opportunities in two-dimensional materials beyond graphene. ACS Nano 7:2898–2926CrossRefGoogle Scholar
  3. 3.
    Chhowalla M et al (2013) The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets. Nat Chem 5:263–275CrossRefGoogle Scholar
  4. 4.
    Mak KF, Lee C, Hone J, Shan J, Heinz TF (2010) Atomically thin MoS2: a new direct-gap semiconductor. Phys Rev Lett 105:136805CrossRefGoogle Scholar
  5. 5.
    Ramasubramaniam A, Naveh D, Towe E (2011) Tunable band gaps in bilayer transition-metal dichalcogenides. Phys Rev B 84:205325CrossRefGoogle Scholar
  6. 6.
    Kou L et al (2012) Tuning magnetism and electronic phase transitions by strain and electric field in zigzag MoS2 nanoribbons. J Phys Chem Lett 3:2934–2941CrossRefGoogle Scholar
  7. 7.
    Johari P, Shenoy VB (2012) Tuning the electronic properties of semiconducting transition metal dichalcogenides by applying mechanical strains. ACS Nano 6:5449–5456CrossRefGoogle Scholar
  8. 8.
    Dong L et al (2015) Edge effects on band gap energy in bilayer 2H-MoS2 under uniaxial strain. J Appl Phys 117:244303CrossRefGoogle Scholar
  9. 9.
    Shen T, Penumatcha AV, Appenzeller J (2016) Strain engineering for transition metal dichalcogenides based field effect transistors. ACS Nano 10:4712–4718CrossRefGoogle Scholar
  10. 10.
    Qiu H et al (2012) Electrical characterization of back-gated bi-layer MoS2 field-effect transistors and the effect of ambient on their performances. Appl Phys Lett 100:123104CrossRefGoogle Scholar
  11. 11.
    Wang H et al (2012) Integrated circuits based on bilayer MoS2 transistors. Nano Lett 12:4674–4680CrossRefGoogle Scholar
  12. 12.
    Desai SB et al (2016) MoS2 transistors with 1-nanometer gate lengths. Science 354:99–102CrossRefGoogle Scholar
  13. 13.
    Liu H, Wong SL, Chi D (2015) CVD growth of MoS2-based two-dimensional materials. Chem Vap Depos 21:241–259CrossRefGoogle Scholar
  14. 14.
    Shi Y, Li H, Li L-J (2015) Recent advances in controlled synthesis of two-dimensional transition metal dichalcogenides via vapour deposition techniques. Chem Soc Rev 44:2744–2756CrossRefGoogle Scholar
  15. 15.
    Zhou W et al (2013) Intrinsic structural defects in monolayer molybdenum disulfide. Nano Lett 13:2615–2622CrossRefGoogle Scholar
  16. 16.
    Enyashin AN, Bar-Sadan M, Houben L, Seifert G (2013) Line defects in molybdenum disulfide layers. J Phys Chem C 117:10842–10848CrossRefGoogle Scholar
  17. 17.
    Ghorbani-Asl M, Enyashin AN, Kuc A, Seifert G, Heine T (2013) Defect-induced conductivity anisotropy in MoS2 monolayers. Phys Rev B 88:245440CrossRefGoogle Scholar
  18. 18.
    Feng L-P, Su J, Chen S, Liu Z-T (2014) First-principles investigations on vacancy formation and electronic structures of monolayer MoS2. Mater Chem Phys 148:5–9CrossRefGoogle Scholar
  19. 19.
    Feng L-P, Su J, Liu Z-T (2014) Effect of vacancies on structural, electronic and optical properties of monolayer MoS2: a first-principles study. J Alloys Compd 613:122–127CrossRefGoogle Scholar
  20. 20.
    Gan Y, Zhao H (2014) Chirality effect of mechanical and electronic properties of monolayer MoS2 with vacancies. Phys Lett A 378:2910–2914CrossRefGoogle Scholar
  21. 21.
    Noh J-Y, Kim H, Kim Y-S (2014) Stability and electronic structures of native defects in single-layer MoS2. Phys Rev B 89:205417CrossRefGoogle Scholar
  22. 22.
    Santosh KC, Roberto CL, Rafik A, Robert MW, Kyeongjae C (2014) Impact of intrinsic atomic defects on the electronic structure of MoS2 monolayers. Nanotechnology 25:375703CrossRefGoogle Scholar
  23. 23.
    Yuan S, Roldán R, Katsnelson M, Guinea F (2014) Effect of point defects on the optical and transport properties of MoS2 and WS2. Phys Rev B 90:041402CrossRefGoogle Scholar
  24. 24.
    Krivosheeva AV et al (2015) Theoretical study of defect impact on two-dimensional MoS2. J Semicond 36:122002CrossRefGoogle Scholar
  25. 25.
    Haldar S, Vovusha H, Yadav MK, Eriksson O, Sanyal B (2015) Systematic study of structural, electronic, and optical properties of atomic-scale defects in the two-dimensional transition metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te). Phys Rev B 92:235408CrossRefGoogle Scholar
  26. 26.
    Komsa H-P, Krasheninnikov AV (2015) Native defects in bulk and monolayer MoS2 from first principles. Phys Rev B 91:125304CrossRefGoogle Scholar
  27. 27.
    Akdim B, Pachter R, Mou S (2016) Theoretical analysis of the combined effects of sulfur vacancies and analyte adsorption on the electronic properties of single-layer MoS2. Nanotechnology 27:185701CrossRefGoogle Scholar
  28. 28.
    González C, Biel B, Dappe Y (2016) Theoretical characterisation of point defects on a MoS2 monolayer by scanning tunnelling microscopy. Nanotechnology 27:105702CrossRefGoogle Scholar
  29. 29.
    Vancsó P et al (2016) The intrinsic defect structure of exfoliated MoS2 single layers revealed by Scanning Tunneling Microscopy. Sci Rep 6:29726CrossRefGoogle Scholar
  30. 30.
    Liu D, Guo Y, Fang L, Robertson J (2013) Sulfur vacancies in monolayer MoS2 and its electrical contacts. Appl Phys Lett 103:183113CrossRefGoogle Scholar
  31. 31.
    Tongay S et al (2013) Defects activated photoluminescence in two-dimensional semiconductors: interplay between bound, charged, and free excitons. Sci Rep 3:2657CrossRefGoogle Scholar
  32. 32.
    McDonnell S, Addou R, Buie C, Wallace RM, Hinkle CL (2014) Defect-dominated doping and contact resistance in MoS2. ACS Nano 8:2880–2888CrossRefGoogle Scholar
  33. 33.
    Nan H et al (2014) Strong photoluminescence enhancement of MoS2 through defect engineering and oxygen bonding. ACS Nano 8:5738–5745CrossRefGoogle Scholar
  34. 34.
    Addou R, Colombo L, Wallace RM (2015) Surface defects on natural MoS2. ACS Appl Mater Interfaces 7:11921–11929CrossRefGoogle Scholar
  35. 35.
    Addou R et al (2015) Impurities and electronic property variations of natural MoS2 crystal surfaces. ACS Nano 9:9124–9133CrossRefGoogle Scholar
  36. 36.
    Parkin WM et al (2016) Raman shifts in electron-irradiated monolayer MoS2. ACS Nano 10:4134–4142CrossRefGoogle Scholar
  37. 37.
    Ye G et al (2016) Defects engineered monolayer MoS2 for improved hydrogen evolution reaction. Nano Lett 16:1097–1103CrossRefGoogle Scholar
  38. 38.
    Mak KF et al (2013) Tightly bound trions in monolayer MoS2. Nat Mater 12:207–211CrossRefGoogle Scholar
  39. 39.
    Mignuzzi S et al (2015) Effect of disorder on Raman scattering of single-layer MoS2. Phys Rev B 91:195411CrossRefGoogle Scholar
  40. 40.
    Mishra R, Zhou W, Pennycook SJ, Pantelides ST, Idrobo J-C (2013) Long-range ferromagnetic ordering in manganese-doped two-dimensional dichalcogenides. Phys Rev B 88:144409CrossRefGoogle Scholar
  41. 41.
    Ramasubramaniam A, Naveh D (2013) Mn-doped monolayer MoS 2: an atomically thin dilute magnetic semiconductor. Phys Rev B 87:195201CrossRefGoogle Scholar
  42. 42.
    Lin Z et al (2016) Defect engineering of two-dimensional transition metal dichalcogenides. 2D Mater 3:022002CrossRefGoogle Scholar
  43. 43.
    McCreary A et al (2016) Effects of uniaxial and biaxial strain on few-layered terrace structures of MoS2 grown by vapor transport. ACS Nano 10:3186–3197CrossRefGoogle Scholar
  44. 44.
    Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953CrossRefGoogle Scholar
  45. 45.
    Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169CrossRefGoogle Scholar
  46. 46.
    Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865CrossRefGoogle Scholar
  47. 47.
    Tkatchenko A, Scheffler M (2009) Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Phys Rev Lett 102:073005CrossRefGoogle Scholar
  48. 48.
    Karmakar D et al (2015) Optimal electron irradiation as a tool for functionalization of MoS2: theoretical and experimental investigation. J Appl Phys 117:135701CrossRefGoogle Scholar
  49. 49.
    Le D, Rawal TB, Rahman TS (2014) Single-layer MoS2 with sulfur vacancies: structure and catalytic application. J Phys Chem C 118:5346–5351CrossRefGoogle Scholar
  50. 50.
    Dong L, Dongare AM, Namburu RR, O’Regan TP, Dubey M (2014) Theoretical study on strain induced variations in electronic properties of 2H-MoS2 bilayer sheets. Appl Phys Lett 104:053107CrossRefGoogle Scholar
  51. 51.
    Levita G, Cavaleiro A, Molinari E, Polcar T, Righi M (2014) Sliding properties of MoS2 layers: load and interlayer orientation effects. J Phys Chem C 118:13809–13816CrossRefGoogle Scholar
  52. 52.
    Tao P, Guo H-H, Yang T, Zhang Z-D (2014) Stacking stability of MoS2 bilayer: an ab initio study. Chin Phys B 23:106801CrossRefGoogle Scholar
  53. 53.
    Cao B, Li T (2015) Interlayer electronic coupling in arbitrarily stacked MoS2 bilayers controlled by interlayer S–S interaction. J Phys Chem C 119:1247–1252CrossRefGoogle Scholar

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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of Materials Science and Engineering, Institute of Materials ScienceUniversity of ConnecticutStorrsUSA

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