Skip to main content
SpringerLink
Log in

Bending deformation modulation of the optoelectronic properties of molybdenum ditelluride doped with nonmetallic atoms X (X = B, C, N, O): a first-principles study

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

Abstract  

Context

A first-principles approach based on density functional theory was used to explore the effect of bending deformation on the electrical structure of molybdenum ditelluride doped with nonmetallic atoms X (X = B, C, N, and O). The study included alternate doping of nonmetallic atoms, as well as a comparison of the effects of intrinsic bending deformation and nonmetallic doping deformation. The results demonstrate that boron atom doping raises the Fermi energy level. Examining the energy band structure indicates that the intrinsic molybdenum ditelluride is a direct band gap semiconductor, which is transformed from a direct band gap to an indirect band gap after doping. We selected boron-doped systems for bending deformation and compared them with the intrinsic systems. With increasing deformation, all systems start to shift from semiconductor to metal. When the deformation reaches 8°, the energy levels fill and the electron energy increases. The intrinsically bent systems transition from direct band gap to indirect band gap and eventually to metal. The indirect band gap semiconductor-to-metal transition process occurs after the bending deformation of the boron-doped atoms. The analytical results show that the absorption and reflection peaks of the molybdenum ditelluride system are blue-shifted after the bending deformation of the boron-doped atoms.

Methods

Under fundamental principles, this research depends on the density functional theory framework (DFT) using the CASTEP module in the Materials-Studio software. The plane-wave pseudopotential approach with modified gradient approximation and the Perdew-Burke-Ernzerhof (PBE) generalized function is used for structure optimization and total energy calculations of the X-doped (X = B, C, N, O) MoTe2 system at different shape variables. Geometry optimization of the 27-atom superlattice MoTe2 was carried out, followed by alternative doping of tellurium atoms in the molybdenum ditelluride with B, C, N, and O. In this paper, the intrinsic bending deformation and B-doping of molybdenum ditelluride were selected for deformation analysis. Intrinsic bending deformations and boron-doped molybdenum ditelluride with bending angles ranging from 2° to 8° were employed for deformation investigation. In Fig. 1, pink is used to represent doped B atoms, orange is used to describe Te atoms, and green is used to represent Mo atoms. For the degree of deformation of molybdenum ditelluride, in this paper, it is expressed by the bending angle, i.e., the angle of the plane of molybdenum ditelluride after bending and deformation of a single layer of molybdenum ditelluride concerning the angle of the plane folded for the deformed plane. How to do it: For ease of presentation, the atomic chains are set to different colors. The purple part on both sides of the figure is bent and deformed, 3–5 atoms are fixed appropriately, and the middle part is deformed. On this basis, the bending deformation of intrinsically doped and boron-doped MoTe2 is comparatively analyzed. The effect of boron-doped atoms on the structure of MoTe2 is systematically investigated to study its structural stability and electronic structure.

a1 and a2 The main and side views of intrinsic MoTe2; b1 and (b2) the main and side views of MoTe2 doped with boron atoms bent by 8°

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. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8
Fig. 9
Fig. 10
Fig. 11

Similar content being viewed by others

Data availability

The datasets supporting the conclusions of this article are included within the article, and further information about the data and materials could be made available to the interested party under a motivated request addressed to the corresponding author.

References

  1. Lindahl N, Midtvedt D, Svensson J, Lindvall N, Isacsson A, Campbell EEB (2012) Determination of the bending rigidity of graphene via electrostatic actuation of buckled membranes. Nano Lett 12(7):3526–3531

    CAS  PubMed  Google Scholar 

  2. Ghosh S, Calizo I, Teweldebrhan D (2008) Extremely high thermal conductivity of graphene: prospects for thermal management applications in nanoelectronic circuits. Appl Phys Lett 92:151911–151913

    Google Scholar 

  3. Geim AK, Novoselov KST (2007) The rise of graphene. Nat Mater 6(3):183–191

    CAS  PubMed  Google Scholar 

  4. Park KH, Lee D, Kim J (2014) Defect-free, size-tunable graphene for high-performance lithium ion battery. Nano Lett 14(8):4306–4313

    CAS  PubMed  Google Scholar 

  5. Takada K, Sakurai H, Takayama-Muromachi E (2003) Superconductivity in two-dimensional CoO2 layers. Nature 422(6927):53–55

    CAS  PubMed  Google Scholar 

  6. Puthussery J, Seefeld S, Berry N (2011) Colloidal iron pyrite (FeS2) nanocrystal inks for thin-film photovoltaics. J Am Chem Soc 133(4):716–719

    CAS  PubMed  Google Scholar 

  7. Lee C, Li Q, Kalb W (2010) Frictional characteristics of atomically thin sheets. Science 328:76–80

    CAS  PubMed  Google Scholar 

  8. Tan CL, Cao XH, Wu XJ, He QY, Yang J, Zhang X, Chen JZ, Zhao W, Han SK, Nam GH, Sindoro M, Zhang H (2017) Recent advances in ultrathin two dimensional nanomaterials. Chem Rev 117:6225–6331

    CAS  PubMed  Google Scholar 

  9. Zhang WX, Huang ZS, Zhang WL, Li YR (2014) Two-dimensional semiconductors with possible high room temperature mobility. Nano Res 7:1731–1737

    CAS  Google Scholar 

  10. Huo NJ, Yang SX, Wei ZM, Li SS, Xia JB, Li JB (2014) “Photoresponsive and gas sensing field-effect transistors based on multilayer WS2 nanoflakes. Sci Rep 4:5209

    CAS  PubMed  PubMed Central  Google Scholar 

  11. Chhowalla M, Shin HS, Eda G, Li LJ, Loh KP, Zhang H (2013) “The chemistry of two-dimensional layered transition metal dichalcogenide. Nanosheets Nat Chem 5:263–275

    PubMed  Google Scholar 

  12. Ataca C, Sahin H, Ciraci S (2012) Stable, Single-layer MX2 transition-metal oxides and dichalcogenides in a honeycomb-like structure. J Phys Chem C 116:8983–8999

    CAS  Google Scholar 

  13. Pan H, Zhang YW (2012) Edge-dependent structural, electronic and magnetic properties of MoS2 nanoribbons. J Mater Chem 22:7280–7290

    CAS  Google Scholar 

  14. Yin ZY, Li H, Li H, Jiang L, Shi YM, Sun YH, Lu G, Zhang Q, Chen XD, Zhang H (2012) Single-layer MoS2 phototransistors. ACS Nano 6:74–80

    CAS  PubMed  Google Scholar 

  15. Li Y, Zhang XX, Chen DC, Xiao S, Tang J (2018) Adsorption behavior of COF2 and CF4 gas on the MoS2 monolayer doped with Ni: a first-principles study. Appl Surf Sci 443:274–279

    CAS  Google Scholar 

  16. Zhang X, Tan QH, Wu JB (2016) Review on the Raman spectroscopy of different types of layered materials. Nanoscale 8:6435–6450

    CAS  PubMed  Google Scholar 

  17. Cha J, Sung D, Min KA, Hong S (2018) Van der Waals density functional theory study of molecular adsorbates on MoX2 (X = S, Se or Te). J Korean Phys Soc 73:100–104

    CAS  Google Scholar 

  18. Feng ZH, Xie Y, Chen JC, Yu YY, Zheng SJ, Zhang R, Li QN, Chen XJ, Sun CL, Zhang H, Pang W, Liu J, Zhang DH (2017) Highly sensitive MoTe2 chemical sensor with fast recovery rate through gate biasing. Mater 4(2):025018

    Google Scholar 

  19. Xu X, Li X, Liu K (2018) Thermodynamics and kinetics synergetic phase-engineering of chemical vapor deposition grown single crystal MoTe2Nanosheets. Cryst Growth Des 18(5):2844–2850

    CAS  Google Scholar 

  20. Behzad S, Chegel R (2024) Tailoring thermoelectric properties through carbon doping and magnetic field variation: a comparative study in 2D h-BN and h-SiC. Chin J Phys 87:398–414

    CAS  Google Scholar 

  21. Chegel R (2023) Remarkable thermopower property enhancement in two-dimensional SiC via B and N doping and magnetic field. J Alloys Compd 967:171682

    CAS  Google Scholar 

  22. Chegel R (2023) Magneto-electronic and thermopower properties of B, N and Si doped monolayer graphene. Diamond Relat Mater 137:110154

    CAS  Google Scholar 

  23. Ma Y, Dai Y, Guo M (2011) Electronic and magnetic properties of perfect, vacancy-doped, and nonmetal adsorbed MoSe2, MoTe2 and WS2 monolayers. Phys Chem Chem Phys 13(34):15546–15553

    CAS  PubMed  Google Scholar 

  24. Wang M-M, Zhang J-M, Ali A, Wei X-M, Huang Y-H (2021) The structure, electronic, magnetic and optical properties of the Co-X (X = B, C, N, O or F) codoped single-layer WS2. Physica E 15(134):114917

    Google Scholar 

  25. Solomenko A, Balabai R, Radchenko T, Tatarenko V (2022) Functionalization of quasi-two-dimensional materials: chemical and strain-induced modifications, Prog. Phys. Met 23:147–238

    CAS  Google Scholar 

  26. Dai Z, Liu L, Zhang Z (2019) Strain engineering of 2D materials: issues and opportunities at the interface. Adv Mater 31:1805417

    CAS  Google Scholar 

  27. Cooper RC, Lee C, Marianetti CA (2013) Nonlinear elastic behavior of two-dimensional molybdenum disulfide. Phys Rev B 87(3):035423

    Google Scholar 

  28. Neto AHC, Guinea F, Peres NMR (2009) The electronic properties of graphene. Rev Mod Phys 81(1):109–162

    Google Scholar 

  29. Novoselov KS (2011) Nobel lecture: graphene: materials in the flatland. Rev Mod Phys 83(3):837–849

    CAS  Google Scholar 

  30. Butler SZ, Hollen SM, Cao L (2013) Progress, challenges, and opportunities in two-dimensional materials beyond graphene. ACS Nano 7(4):2898–2926

    CAS  PubMed  Google Scholar 

  31. Xu M, Liang T, Shi M (2013) Graphene-like two-dimensional materials. Chem Rev 113(5):3766–3798

    CAS  PubMed  Google Scholar 

  32. Wu G, Lou H, Liu K (2020) The study of bending properties of monolayer MoS2 in non-collinear electrodes using first principles theory. Phys Chem Chem Phys 22(38):21888–21892

    CAS  PubMed  Google Scholar 

  33. Mu G-Y, Liu G-L, Zhang G-Y (2020) Bending deformation regulates the electronic and optical properties of black phosphorene. Int J Mod Phys B 34(20):2050191

    CAS  Google Scholar 

  34. Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MIJ, Refson K, Payne MC (2005) First principles methods using CASTEP. Z Kristall 220:567–570

    CAS  Google Scholar 

  35. Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45(23):13244–13249

    CAS  Google Scholar 

  36. Hybertsen MS, Louie SG (1986) Electron correlation in semiconductors and insulators: band gaps and quasiparticle energies. Phys Rev B 34:5390–5413

    CAS  Google Scholar 

  37. Yang K, Cui Z, Li E et al (2023) Modulation of the magnetic, electronic, and optical behaviors of WS2 after metals adsorption: a first-principles study. Chem Phys 571:111903

    CAS  Google Scholar 

  38. Kan M, Nam HG, Lee YH, Sun Q (2015) Phase stability and Raman vibration of the molybdenum ditelluride (MoTe2) monolayer. Phys Chem Chem Phys 17:14866–14871

    CAS  PubMed  Google Scholar 

  39. Feng Z, Xie Y, Chen J, Yu Y, Zheng S, Zhang R, Li Q, Chen X, Sun C, Zhang H, Pang W, Liu J, Zhang D (2017) Highly sensitive MoTe2 chemical sensor with fast recovery rate through gate biasing. 2d Mater 4(2):025018

    Google Scholar 

  40. Guo H, Yang T, Yamamoto M, Zhou L, Ishikawa R, Ueno K, Tsukagoshi K, Zhang Z, Dresselhaus MS, Saito R (2015) Double resonance Raman modes in monolayer and few layer MoTe2. Phys Rev B 91(20):205415

    Google Scholar 

  41. Nakaharai S, Yamamoto M, Ueno K, Lin Y, Li S, Tsukagoshi K (2015) Electrostatically reversible polarity of ambipolar α-MoTe2 transistors. ACS Nano 9(6):5976–5983

    CAS  PubMed  Google Scholar 

  42. Szary M, Florjan DM, Babelek JA (2022) Sheet doping for improved sensitivity of HCl on MoTe2. Surf Sci 716:121964

    CAS  Google Scholar 

  43. Dai Y, Liu G, He J, Ni J, Zhang G (2023) Torsional deformation modulation of the electronic structure and optical properties of molybdenum ditelluride systems doped with halogen atoms X (X = F, Cl, Br, I): a first-principles study. J Mol Model 29(11):356

    CAS  PubMed  Google Scholar 

  44. Rui-hua MA, Shan-shan LIU, Xia XIN, Hui-ying ZHOU, Meng-qi REN, Dong-lan WU (2020) Study on the electric structure and optical electrical characteristic of MoTe2. J Jing gang shan Univ: Nat Sci Ed 41(1):10–15 ((in Chinese))

    Google Scholar 

Download references

Funding

This work was supported by the Department of Science & Technology of Liaoning Province (grant number 2023-MSLH-266).

Author information

Authors and Affiliations

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

    Ying Dai, Guili Liu, Jianlin He & Zhonghua Yang

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

    Guoying Zhang

Authors
  1. Ying Dai
    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. Jianlin He
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Zhonghua Yang
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Guoying Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

L, as the corresponding teacher, made the main directions of the paper. D, as the first author, wrote the main manuscript text. H, Y, and Z checked the chart and conceived the direction of their papers. All authors read and approved the final manuscript.

Corresponding author

Correspondence to Guili Liu.

Ethics declarations

Ethical approval

This article does not contain any studies involving animals performed by any of the authors.

Consent to participate

Informed consent was obtained from all individual participants included in the study.

Consent for publication

All the authors mentioned in the manuscript have given consent for submission and subsequent publication of the manuscript.

Competing interests

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

Dai, Y., Liu, G., He, J. et al. Bending deformation modulation of the optoelectronic properties of molybdenum ditelluride doped with nonmetallic atoms X (X = B, C, N, O): a first-principles study. J Mol Model 30, 94 (2024). https://doi.org/10.1007/s00894-024-05895-3

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00894-024-05895-3

Keywords

Search

Navigation