Skip to main content
SpringerLink
Log in

Effect of strain on the electronic structure and optical properties of Cr-doped monolayer MoS2

  • Original Paper
  • Published:
Journal of Molecular Modeling Aims and scope Submit manuscript

Abstract

Context

In this paper, the electronic and optical properties of Cr-doped monolayer MoS2 under uniaxial tensile strain are investigated by first-principle calculations. It is shown that uniaxial tensile strain can significantly change the electronic and optical properties of Cr-doped monolayer MoS2, and the bandgap value of the intrinsic MoS2 system gradually decreases with the increase of tensile strain, while the bandgap value of the Cr-doped MoS2 system is relatively stable. However, when the stretching reaches a certain degree, both the intrinsic and doped systems become metallic. From the analysis of the density of states, it is found that new electronic states and energy levels appear in the intrinsic MoS2 system and all Cr-doped monolayer MoS2 systems with the increase of the tensile strain, but the changes in the density of states diagrams of the Cr-doped monolayer MoS2 system are relatively small, which is mainly attributed to the effect of the Cr-doped atoms. The analysis of optical properties displays that the stretched doped system differs from the intrinsic MoS2 system in terms of dielectric function, absorption and reflection, energy loss function, and refractive index. Our results suggest that uniaxial tensile strain can be used as an effective means to modulate the electronic structure and optical properties of Cr-doped monolayer MoS2. These findings provide a theoretical basis for understanding the optoelectronic properties of MoS2 and its doped systems as well as their applications in optoelectronic devices.

Methods

Based on the first principle of density functional theory framework and the CASTEP module in Materials Studio software (Perdew et al. in Phys Rev Lett 77(18):3865–3868, 1996). The structure of Cr atom-doped MoS2 systems and MoS2 systems were optimized using the generalized gradient approximation plane-wave pseudopotential method (GGA) and Perdew-Burke-Ernzerhof (PBE) generalized functions under 3%, 6%, and 9% tensile deformation, and the corresponding formation energy, bond length, electronic structure, and optical properties of the models were analyzed. The Grimme (J Comput Chem 27(15):1787–1799, 2006) vdW correction with 400 eV cutoff was used in Perdew-Burke-Ernzerhof (PBE) functional to optimize the geometry until the forces and energy converged to 0.02 eV/Å and 1.0e-5eV/atom, respectively. For each model structure optimization, the K-point grid was assumed to be 4×4×1, using the Monkhorst-Pack special K-point sampling method. After the MoS2 supercell convergence test, the plane-wave truncation energy was chosen to be 400 eV. Following geometric optimization, the iterative accuracy converged to no less than 1.0×10−5 eV/atom for total atomic energy and less than 0.02 eV/Å for all atomic forces. We created a vacuum layer of 18 Å along the Z-axis to prevent the impact of periodic boundary conditions and weak van der Waals forces between layers on the monolayer MoS2. In this paper, a total of 27 atoms were used for the 3×3×1 supercell MoS2 system, which consists of 18 S atoms and 9 Mo atoms.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8
Fig. 9

Similar content being viewed by others

Data availability

All data generated or analysed during this study are included in this article.

References

  1. Tan C, Cao X, Wu XJ et al (2017) Recent advances in ultrathin two-dimensional nanomaterials. Chem Rev 117(9):6225–6331

    Article  CAS  PubMed  Google Scholar 

  2. Zhang H (2015) Ultrathin two-dimensional nanomaterials. ACS Nano 9(10):9451–9469

    Article  CAS  PubMed  Google Scholar 

  3. Ordejón P, Canadell E, Silva-Guillen JA, Guster B, Hidalgo F, Pruneda M (2016) Layered and two-dimensional materials: electronic properties and structural instabilities from first principles. Acta Cryst A A72:s138

    Article  Google Scholar 

  4. Malyi OI, Sopiha KV, Persson C (2019) Energy, phonon, and dynamic stability criteria of two-dimensional materials. ACS Appl Mater Interfaces 11(28):24876–24884

    Article  CAS  PubMed  Google Scholar 

  5. Chen J, Wang C, Li H et al (2022) Recent advances in surface modifications of elemental two-dimensional materials: structures, properties, and applications. Molecules 28(1):200

    Article  PubMed  PubMed Central  Google Scholar 

  6. Din HU, Idrees M, Albar A, Shafiq M, Ahmad I, Nguyen CV, Amin B (2019) Rashba spin splitting and photocatalytic properties of GeC−MSSe ( M=Mo, W) van der Waals heterostructures. Phys Rev B 100(16):165425

    Article  CAS  Google Scholar 

  7. Din HU, Idrees M, Alam Q, Amin B (2021) Van der Waal heterostructure based on BY(Y As, P) and MX2 (M Mo, W; X S, Se) monolayers. Appl Surf Sci 568:150846

    Article  CAS  Google Scholar 

  8. Din HU, Rehman GM, Idrees M, Nguyen C, Gan L-Y, Ahmad I et al (2018) Electronic structure, optical and photocatalytic performance of novel SiC-MX2(M= Mo, W and X=S, Se) van der Waals heterostructures. Phys Chem Chem Phys 20:24168–24175

    Article  CAS  PubMed  Google Scholar 

  9. Alam Q, Sardar S, Din HU, Khan SA, Idrees M, Amin B, Rehman F (2022) A first principles study of a van der Waals heterostructure based on MS2 (M = Mo, W) and Janus CrSSe monolayers. Nanoscale Adv 4:3557–3565

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  10. Novoselov KS, Jiang D, Schedin F et al (2005) Two-dimensional atomic crystals. Proc Natl Acad Sci USA 102(30):10451–10453

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  11. Shi W, Wang Z (2018) Effect of oxygen doping on the hydrogen evolution reaction in MoS2 monolayer. J Taiwan Inst Chem E 82(1):163–168

    Article  CAS  Google Scholar 

  12. Wang CY, Li SR, Wang SF, Zhao PX, Zhuo RS (2022) First-principles study of the effect of uniaxial strain on monolayer MoS2. Phys E: Low-Dimens Syst Nanostructures 144:115401

    Article  CAS  Google Scholar 

  13. Choi M (2018) Strain-enhanced P doping in monolayer MoS2. Phys Rev Appl 9:024009

    Article  CAS  Google Scholar 

  14. López-Suárez M, Neri I, Rurali R (2016) Band gap engineering of MoS2 upon compression. J Appl Phys 119(16):165105

    Article  Google Scholar 

  15. Han X, Amrane N, Zhang Z, Benkraouda M (2020) First-prin study for band engineering of MoS2 monolayer with Mn doping. Solid State Commun 309:113844

    Article  CAS  Google Scholar 

  16. Luo WM, Shao ZG, Yang M (2019) Photogalvanic effect in nitrogen-doped monolayer MoS2 from first principles. Nanoscale Res Lett 14(1):380

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  17. Zhao X, Chen P, Xia C, Wang T, Dai X (2016) Electronic and magnetic properties of n-type and p-doped MoS2 monolayers. RSC Adv 6:16772–16778

    Article  CAS  Google Scholar 

  18. Devi A, Kumar A, Singh A et al (2020) A comparative spin dependent first principle study of monolayer (2D), armchair and zigzag nanoribbon (1D) of chromium disulfide (CrS2). AIP Conf Proc 2265:030701

    Article  CAS  Google Scholar 

  19. Cao J, Zhou J, Zhang Y, Liu X (2018) Theoretical study of H2 adsorbed on monolayer MoS2 doped with N, Si, P. Microelectronic Eng 190:63–67

    Article  CAS  Google Scholar 

  20. Liu H, Neal AT, Zhu Z, Luo Z, Xu X, Tománek D, Ye PD (2014) Phosphorene: an unexplored 2D semiconductor with a high hole mobility. ACS Nano 8(4):4033–4041

    Article  CAS  PubMed  Google Scholar 

  21. Yoo Y, Yang J-H, Lee J-H (2018) First-principles study on the Poisson’s ratio of transition-metal dichalcogenides. Curr Appl Phys 18(7):799–802

  22. Gan Y, Zhao H (2014) Chirality effect of mechanical and electronic properties of monolayer MoS2 with vacancies. Phys Letters A 378:2910–2914

    Article  CAS  Google Scholar 

  23. Kang J, Sahin H, Peeters FM (2015) Mechanical properties of monolayer sulphides: a comparative study between MoS2, HfS2 and TiS3. Phys Chem Chem Phys 17(41):27742–27749

    Article  CAS  PubMed  Google Scholar 

  24. Jung J, Bark H, Byun D, Lee C, Cho D-H (2019) Mechanical characterization of phase-changed single-layer MoS2 sheets. 2D Materials

  25. Wilson JA, Yoffe AD (1969) The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical, and structural properties. Adv Phys 18:193–335

    Article  CAS  Google Scholar 

  26. Hussain A, Asif QU, Nabi AG, Asim H, Rafique HM (2022) Tuning the electronic properties of molybdenum di-sulphide monolayers via doping using first-principles calculations. Phys Scr 98

  27. Lang Q, Huang Y, Wei J, Wang Y, Guo X, Luo Z, Ding Z (2020) The magnetic, optical and electronic properties of Mn–X(X = O, Se, Te, Po) co-doped MoS2 monolayers via first principle calculation. Materials Research Express 7

  28. Liu G, Liu J, Yan J, Chen Y, Zhu Y, Tian Y (2022) Effect of defect types in monolayer MoS2 on SO2 adsorption. J Korean Phys Soc 81:409–418

    Article  CAS  Google Scholar 

  29. Li Y, Zhou Z, Zhang S, Chen Z (2008) MoS2 nanoribbons: high stability and unusual electronic and magnetic properties. J Am Chem Soc 130(49):16739–16744

    Article  CAS  PubMed  Google Scholar 

  30. Kam KK, Parkinson BA (1982) Detailed photocurrent spectroscopy of the semiconducting group VIB transition metal dichalcogenides. J Phys Chem C 86:463–467

    Article  CAS  Google Scholar 

  31. Xie MD, Tan CG, Zhou P, Lin JG, Sun LZ (2017) Ferrimagnetic half-metallic properties of Cr/Fe δ doped MoS2 monolayer. RSC Adv 7(33):20116–20122

    Article  CAS  Google Scholar 

  32. Hieu NN, Ilyasov VV, Vu TV, Poklonski NA, Phuc HV, Phuong LTT et al (2018) First principles study of optical properties of molybdenum disulfide: From bulk to monolayer. Superlattices Microstruct 115:10–18

    Article  CAS  Google Scholar 

  33. Jones AM, Yu H, Ghimire NJ et al (2013) Optical generation of excitonic valley coherence in monolayer WSe2. Nat Nanotechnol 8(9):634–638

    Article  CAS  PubMed  Google Scholar 

  34. Shi Z, Jin C, Yang W et al (2014) Gate-dependent pseudospin mixing in graphene/boronnitride moiré superlattices. Nat Phys 10(10):743–747

    Article  CAS  Google Scholar 

  35. Qiu D, Kim EK (2015) Electrically tunable and negative schottky barriers in multi-layered graphene/MoS2 heterostructured transistors. Sci Rep 5(67):13743

    Article  PubMed  PubMed Central  Google Scholar 

  36. Chiu MH, Zhang C, Shiu HW et al (2015) Determination of band alignment in the single-layer MoS2/WSe2 heterojunction. Nat Commun 6(1126):524–528

    Google Scholar 

Download references

Funding

This work was supported by the Educational Department of Liaoning Province (grant number LZGD2019003, LQGD2020008)

Author information

Authors and Affiliations

  1. College of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang, People’s Republic of China

    Ran Wei, Guili Liu, Xuewen Gao, Jianlin He, Jingwei Zhao & Yuling Chen

  2. School of Physics, Shenyang Normal University, Shenyang, People’s Republic of China

    Guoying Zhang

Authors
  1. Ran Wei
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Guili Liu
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Xuewen Gao
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Jianlin He
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Jingwei Zhao
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Yuling Chen
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Guoying Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

Ran Wei: Investigation, Methodology, Validation, Visualization, Writing - original draft, Writing - review & editing. Guili Liu: Software, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision. Xuewen Gao: Writing - review & editing. Jianlin He: Writing - review & editing. Jingwei Zhao: Writing - review & editing. Yuling Chen: Writing - review & editing. Guoying Zhang: Writing - review & editing.

Corresponding author

Correspondence to Guili Liu.

Ethics declarations

Ethical approval

Not applicable

Conflict of interest

The authors declare no competing interests.

Additional information

Publisher’s note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Wei, R., Liu, G., Gao, X. et al. Effect of strain on the electronic structure and optical properties of Cr-doped monolayer MoS2. J Mol Model 29, 331 (2023). https://doi.org/10.1007/s00894-023-05735-w

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00894-023-05735-w

Keywords

Search

Navigation