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A new two-dimensional MgICl Janus monolayer for optoelectronic applications

  • Regular Article - Computational Methods
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Abstract

Using first-principles calculations based on density functional theory (DFT), the structural, optoelectronic, and transport properties of the MgICl Janus monolayer have been investigated. The stability is validated by the ab-initio molecular dynamics (AIMD), cohesive energy, and phonon spectrum. We found that Janus MgICl monolayer is a direct band-gap semiconductor with an energy gap of 3.35 eV (PBE) and 4.87 eV (HSE), and is energetic and dynamically stable. The dielectric matrix has been calculated within the random phase approximation (RPA). The optical-absorption coefficient is found to be very less in the visible region, and the calculated refractive index values are very near to that of water. The reflectivity is found to be less than 10% in the visible region which further increases in the UV region. The electrical conductivity of the Janus MgICl using Boltzmann transport theory, and the effective mass of electrons and holes have been calculated; the results present good electrical conductivity and small values of effective mass owing to high mobility. These theoretical investigations suggest that the Janus MgICl is a thermodynamically stable and promising material for use in the solar cells as a transparent conductor material.

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References

  1. K.S. Novoselov, A.K. Geim, S.V. Morozov, D.A. Jiang, Y. Zhang, S.V. Dubonos, I.V. Grigorieva, A.A. Firsov, Science 306, 666–669 (2004). https://doi.org/10.1126/science.1102896

    Article  ADS  Google Scholar 

  2. K.K. Kim, A. Hsu, X. Jia, S.M. Kim, Y. Shi, M. Hofmann, D. Nezich, J.F. Rodriguez-Nieva, M. Dresselhaus, T. Palacios et al., Nano Lett. 12(1), 161–166 (2012). https://doi.org/10.1021/nl203249a

    Article  ADS  Google Scholar 

  3. Y. Stehle, H.M. Meyer III., R.R. Unocic, M. Kidder, G. Polizos, P.G. Datskos, R. Jackson, S.N. Smirnov, I.V. Vlassiouk, Chem. Mater. 27(23), 8041–8047 (2015). https://doi.org/10.1021/acs.chemmater.5b03607

    Article  Google Scholar 

  4. C. Cong, J. Shang, X. Wu, B. Cao, N. Peimyoo, C. Qiu, L. Sun, T. Yu, Adv. Opt. Mater. 2(2), 131–136 (2014). https://doi.org/10.1002/adom.201300428

    Article  Google Scholar 

  5. J.-K. Huang, J. Pu, C.-L. Hsu, M.-H. Chiu, Z.-Y. Juang, Y.-H. Chang, W.-H. Chang, Y. Iwasa, T. Takenobu, L.-J. Li, ACS Nano 8(1), 923–930 (2014). https://doi.org/10.1021/nn405719x

    Article  Google Scholar 

  6. X. Wang, Y. Gong, G. Shi, W.L. Chow, K. Keyshar, G. Ye, R. Vajtai, J. Lou, Z. Liu, E. Ringe et al., ACS Nano 8(5), 5125–5131 (2014). https://doi.org/10.1021/nn501175k

    Article  Google Scholar 

  7. K.M. McCreary, A.T. Hanbicki, J.T. Robinson, E. Cobas, J.C. Culbertson, A.L. Friedman, G.G. Jernigan, B.T. Jonker, Adv. Funct. Mater. 24(41), 6449–6454 (2014). https://doi.org/10.1002/adfm.201401511

    Article  Google Scholar 

  8. J. Gou, Q. Zhong, S. Sheng, W. Li, P. Cheng, H. Li, L. Chen, K. Wu, 2D Mater. 3(4), Article 045005 (2016). https://doi.org/10.1088/2053-1583/3/4/045005

    Article  Google Scholar 

  9. M.E. Dávila, G. Le Lay, Sci. Rep. 6(1), 1–9 (2016). https://doi.org/10.1038/srep20714

    Article  Google Scholar 

  10. L. Tao, E. Cinquanta, D. Chiappe, C. Grazianetti, M. Fanciulli, M. Dubey, A. Molle, D. Akinwande, Nat. Nanotechnol. 10(3), 227–231 (2015). https://doi.org/10.1038/nnano.2014.325

    Article  ADS  Google Scholar 

  11. A.H. Woomer, T.W. Farnsworth, J. Hu, R.A. Wells, C.L. Donley, S.C. Warren, ACS Nano 9(9), 8869–8884 (2015). https://doi.org/10.1021/acsnano.5b02599

    Article  Google Scholar 

  12. I. Allaoui, A. Benyoussef, A. EL Kenz, Comput. Condens. Matter (2020). https://doi.org/10.1016/j.cocom.2020.e00488

    Article  Google Scholar 

  13. I. Allaoui, A. Benyoussef, A.E. Kenz, Solid State Sci. 121, 106736 (2021). https://doi.org/10.1016/j.solidstatesciences.2021.106736

    Article  Google Scholar 

  14. D.H. Fairbrother, J.G. Roberts, S. Rizzi, G.A. Somorjai, Langmuir 13(7), 2090–2096 (1997). https://doi.org/10.1021/la960680c

    Article  Google Scholar 

  15. I.T. Lima, R. Gargano, S. Guerini, E.N. Paura, New J. Chem. 43(20), 7778–7783 (2019). https://doi.org/10.1039/C9NJ01762C

    Article  Google Scholar 

  16. I.T. Lima, R. Vasconcelos, R. Gargano, E.N. Paura, New J. Chem. 44(21), 8833–8839 (2020). https://doi.org/10.1039/D0NJ01264E

    Article  Google Scholar 

  17. F. Lu, W. Wang, X. Luo, X. Xie, Y. Cheng, H. Dong, H. Liu, W.-H. Wang, Appl. Phys. Lett. 108, 132104 (2016). https://doi.org/10.1063/1.4945366

    Article  ADS  Google Scholar 

  18. S. Qian, J. Gao, G. Liu, Modern Phys. 11(5), 99–108 (2021). https://doi.org/10.12677/MP.2021.115013

    Article  Google Scholar 

  19. J. Zhang, S. Jia, I. Kholmanov, L. Dong, D. Er, W. Chen, H. Guo, Z. Jin, V.B. Shenoy, L. Shi et al., ACS Nano 11(8), 8192–8198 (2017). https://doi.org/10.1021/acsnano.7b03186

    Article  Google Scholar 

  20. L. Dong, J. Lou, V.B. Shenoy, ACS Nano 11, 8242–8248 (2017). https://doi.org/10.1021/acsnano.7b03313

    Article  Google Scholar 

  21. J. Wang, H. Shu, T. Zhao, P. Liang, N. Wang, D. Cao, X. Chen, Phys. Chem. Chem. Phys. 20, 18571–18578 (2018). https://doi.org/10.1039/c8cp02612b

    Article  Google Scholar 

  22. X. Ma, X. Wu, H. Wang, Y. Wang, Mater. Chem. 6, 2295–2301 (2018). https://doi.org/10.1039/C7TA10015A

    Article  Google Scholar 

  23. M. Alam, H.S. Waheed, H. Ullah, M.W. Iqbal, Y.-H. Shin, M.J.I. Khan, H.I. Elsaeedy, R. Neffati, Phys. B 625, 413487 (2022). https://doi.org/10.1016/j.physb.2021.413487

    Article  Google Scholar 

  24. D.M. Hoat, D.K. Nguyen, D. García-Toral, V. Van On, J.F. Rivas-Silva, G.H. Cocoletzi, Phys. E. 137, 115023 (2022). https://doi.org/10.1016/j.physe.2021.115023

    Article  Google Scholar 

  25. P. Giannozzi, S. Baroni, N. Bonini et al., J. Phys. Condens. Matter 21, 395502 (2009). https://doi.org/10.1088/0953-8984/21/39/395502

    Article  Google Scholar 

  26. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976). https://doi.org/10.1103/PhysRevB.13.5188

    Article  ADS  MathSciNet  Google Scholar 

  27. J.D. Head, M.C. Zerner, Chem. Phys. Lett. 122, 264–270 (1985). https://doi.org/10.1016/0009-2614(85)80574-1

    Article  ADS  Google Scholar 

  28. H. Judith, S. Laurids, K. Georg, Phys. Rev. B 81, 115126 (2010). https://doi.org/10.1103/PhysRevB.81.115126

    Article  Google Scholar 

  29. J. Heyd, G.E. Scuseria, M. Ernzerhof, J. Chem. Phys. 118, 8207–8215 (2003). https://doi.org/10.1063/1.1564060

    Article  ADS  Google Scholar 

  30. M. Cardona, J. Electron. Mater. 22, 27–37 (1993). https://doi.org/10.1007/BF02665721

    Article  ADS  Google Scholar 

  31. G.K.H. Madsen, D.J. Singh, Comput. Phys. Commun. 175(1), 67–71 (2006). https://doi.org/10.1016/j.cpc.2006.03.007

    Article  ADS  Google Scholar 

  32. A. Marini, C. Hogan, M. Grüning, D. Varsano, Comput. Phys. Commun. 180, 1392–1403 (2009). https://doi.org/10.1016/j.cpc.2009.02.003

    Article  ADS  Google Scholar 

  33. M. Talati, P.K. Jha, Phys. Rev. E 73, 011901 (2006). https://doi.org/10.1103/PhysRevE.73.011901

    Article  ADS  Google Scholar 

  34. P.K. Jha, S.P. Sanyal, Physica C 261, 259–262 (1996). https://doi.org/10.1016/0921-4534(96)00148-7

    Article  ADS  Google Scholar 

  35. H.R. Mahida, A. Patel, D. Singh, Y. Sonvane, P. B. Thakor, R. Ahuja, https://doi.org/10.1016/j.spmi.2021.107132

  36. R. John, B. Merlin, J. Phys. Chem. Solids (2017). https://doi.org/10.1016/j.jpcs.2017.06.026

    Article  Google Scholar 

  37. H.D. Bui, H.R. Jappor, N.N. Hieu, Superlattice. Microst. 125, 1–7 (2019). https://doi.org/10.1016/j.spmi.2018.10.020

    Article  ADS  Google Scholar 

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Authors and Affiliations

  1. Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science-Mohammed, V University, B.P. 1014, Rabat, Morocco

    Isam Allaoui & Abdallah El Kenz

  2. Hassan II Academy of Science and Technology, Rabat, Morocco

    Abdelilah Benyoussef

  3. Superior School of Technology (EST-Khenifra), University of Sultan Moulay Slimane, PB 170, 54000, Khenifra, Morocco

    Mohamed Khuili

  4. CRMEF of Beni Mellal, Khenifra, Morocco

    Mohamed Khuili

Authors
  1. Isam Allaoui
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  2. Abdelilah Benyoussef
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  3. Abdallah El Kenz
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  4. Mohamed Khuili
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Contributions

IA: visualization, methodology, writing—original draft, and writing—review and editing. MK: conceptualization, methodology, visualization, review, and formal analysis. AEK and AB: review and editing, conceptualization, and formal analysis.

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Correspondence to Isam Allaoui.

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Allaoui, I., Benyoussef, A., El Kenz, A. et al. A new two-dimensional MgICl Janus monolayer for optoelectronic applications. Eur. Phys. J. B 96, 34 (2023). https://doi.org/10.1140/epjb/s10051-023-00502-5

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