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Copper-doped Al12N12 nano-cages: potential candidates for nonlinear optical materials

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Abstract

DFT calculations have been performed to study geometric, electronic and NLO properties of copper-doped Al12N12 nano-cages. Doping of copper significantly reduces HOMO–LUMO gap of the nano-cages. The most prominent change in E g is observed for Cu@R6 (copper at the center of the six-membered ring), where E g is reduced by 52% of the original value. Total and partial densities of states have been plotted for all the structures revealing that a new HOMO has appeared between the original frontier molecular orbitals of Al12N12. Polarizabilities and hyperpolarizabilities show manifold increase (α = 418 au and β 0 = 1.8 × 104 au for Cu@R6) than pure Al12N12. TD-DFT calculations have been performed to obtain crucial excited states to account for the high hyperpolarizability values. The hyperpolarizability trend estimated from the two-level method and DFT calculations correlates nicely. The hyperpolarizability trend is justified nicely from the decreased E g. These findings designate such doped nano-cages as excellent candidates for their potential applications in electronic devices.

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References

  1. D. Kleinman, Phys. Rev 126, 1977 (1962)

    Article  ADS  Google Scholar 

  2. R.-L. Zhong, H.-L. Xu, S. Muhammad, J. Zhang, Z.-M. Su, J. Mater. Chem 22, 2196 (2012)

    Article  Google Scholar 

  3. C. Tu, G. Yu, G. Yang, X. Zhao, W. Chen, S. Li, X. Huang, Phys. Chem. Chem. Phys. 16, 1597 (2014)

    Article  Google Scholar 

  4. S. Muhammad, H. Xu, Z. Su, J. Phys. Chem. A 115, 923 (2011)

    Article  Google Scholar 

  5. Y.-Y. Hu, S.-L. Sun, S. Muhammad, H.-L. Xu, Z.-M. Su, J. Phys. Chem. C 114, 19792 (2010)

    Article  Google Scholar 

  6. E. Shakerzdeh, E. Tahmasebi, H.R. Shamlouei, Synth. Met. 204, 17 (2015)

    Article  Google Scholar 

  7. N.J. Long, C.K. Williams, Angew. Chem. Int. Ed 42, 2586 (2003)

    Article  Google Scholar 

  8. D.F. Eaton, in Materials for Nonlinear Optics (ACS Publications, Washington DC, 1991), p. 128

    Book  Google Scholar 

  9. M. Blanchard-Desce, V. Alain, P. Bedworth, S. Marder, A. Fort, C. Runser, M. Barzoukas, S. Lebus, R. Wortmann, Chem. Eur. J. 3, 1091 (1997)

    Article  Google Scholar 

  10. S.R. Marder, W.E. Torruellas, M. Blanchard-Desce, V. Ricci, G.I. Stegeman, S. Gilmour, J.-L. Brédas, J. Li, G.U. Bublitz, S.G. Boxer, Science 276, 1233 (1997)

    Article  Google Scholar 

  11. A. Plaquet, B. Champagne, F. Castet, L. Ducasse, E. Bogdan, V. Rodriguez, J.-L. Pozzo, New J. Chem 33, 1349 (2009)

    Article  Google Scholar 

  12. M. Schulz, S. Tretiak, V. Chernyak, S. Mukamel, J. Am. Chem. Soc. 122, 452 (2000)

    Article  Google Scholar 

  13. D. Xiao, F.A. Bulat, W. Yang, D.N. Beratan, Nano Lett. 8, 2814 (2008)

    Article  ADS  Google Scholar 

  14. G. de la Torre, P. Vázquez, F. Agulló-López, T. Torres, Chem. Rev 104, 3723 (2004)

    Article  Google Scholar 

  15. C.-G. Liu, W. Guan, P. Song, L.-K. Yan, Z.-M. Su, Inorg. Chem 48, 6548 (2009)

    Article  Google Scholar 

  16. N. Tancrez, C. Feuvrie, I. Ledoux, J. Zyss, L. Toupet, H. Le Bozec, O. Maury, J. Am. Chem. Soc. 127, 13474 (2005)

    Article  Google Scholar 

  17. O. Maury, L. Viau, K. Sénéchal, B. Corre, J.P. Guégan, T. Renouard, I. Ledoux, J. Zyss, H. Le Bozec, Chem. Eur. J. 10, 4454 (2004)

    Article  Google Scholar 

  18. S.H. Lee, J.R. Park, M.Y. Jeong, H.M. Kim, S. Li, J. Song, S. Ham, S.J. Jeon, B.R. Cho, ChemPhysChem 7, 206 (2006)

    Article  Google Scholar 

  19. D. Cornelis, E. Franz, I. Asselberghs, K. Clays, T. Verbiest, G. Koeckelberghs, J. Am. Chem. Soc. 133, 1317 (2011)

    Article  Google Scholar 

  20. G. Yu, X.R. Huang, W. Chen, C.C. Sun, J. Comput. Chem. 32, 2005 (2011)

    Article  Google Scholar 

  21. W. Chen, Z.-R. Li, D. Wu, R.-Y. Li, C.-C. Sun, J. Phys. Chem. B 109, 601 (2005)

    Article  Google Scholar 

  22. W. Chen, Z.-R. Li, D. Wu, Y. Li, R.-Y. Li, C.-C. Sun, J. Phys. Chem. A 109, 2920 (2005)

    Article  ADS  Google Scholar 

  23. W. Chen, Z.-R. Li, D. Wu, Y. Li, C.-C. Sun, F.L. Gu, Y. Aoki, J. Am. Chem. Soc. 128, 1072 (2006)

    Article  Google Scholar 

  24. H.-L. Xu, Z.-R. Li, D. Wu, B.-Q. Wang, Y. Li, F.L. Gu, Y. Aoki, J. Am. Chem. Soc. 129, 2967 (2007)

    Article  Google Scholar 

  25. X.-M. Liu, A.T. Wiswall, J.E. Rutledge, M.P. Akhter, D.M. Cullen, R.A. Reinhardt, D. Wang, Biomaterials 29, 1686 (2008)

    Article  Google Scholar 

  26. S. Muhammad, H. Xu, Y. Liao, Y. Kan, Z. Su, J. Am. Chem. Soc. 131, 11833 (2009)

    Article  Google Scholar 

  27. J. Beheshtian, Z. Bagheri, M. Kamfiroozi, A. Ahmadi, J. Mol. Model. 18, 2653 (2012)

    Article  Google Scholar 

  28. A.A. Peyghan, M. Pashangpour, Z. Bagheri, M. Kamfiroozi, E. Physica, Low Dimens. Syst. Nanostruct. 44, 1436 (2012)

    Article  Google Scholar 

  29. M. Niu, G. Yu, G. Yang, W. Chen, X. Zhao, X. Huang, Inorg. Chem. 53, 349 (2013)

    Article  Google Scholar 

  30. E. Tahmasebi, E. Shakerzadeh, Z. Biglari, Appl. Surf. Sci. 363, 197 (2016)

    Article  ADS  Google Scholar 

  31. K. Ayub, J. Mater. Chem. C 4, 10919 (2016)

    Article  Google Scholar 

  32. J. Iqbal, K. Ayub, RSC Adv. 6, 94228 (2016)

    Article  Google Scholar 

  33. E. Shakerzadeh, N. Barazesh, S.Z. Talebi, Superlattices Microstruct. 76, 264 (2014)

    Article  ADS  Google Scholar 

  34. H.R. Shamlouei, A. Nouri, A. Mohammadi, A.D. Tehrani, E. Physica, Low Dimens. Syst. Nanostruct. 77, 48 (2016)

    Article  Google Scholar 

  35. H. Huang, F. Yan, Y. Kek, C. Chew, G. Xu, W. Ji, P. Oh, S. Tang, Langmuir 13, 172 (1997)

    Article  Google Scholar 

  36. R. Czerwieniec, A. El-Naggar, A. Albassam, I. Kityk, M. Graf, H. Yersin, J. Mater. Sci. Mater. Electron. 26, 8394 (2015)

    Article  Google Scholar 

  37. M.J. Frisch, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R., V.G.Z. Cheeseman, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, J.M.M. S. Dapprich, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J., V.B. Tomasi, M. Cossi, R. Cammi, B. Mennucci, Gaussian 09, Rev C.01. Pittsburg. (2010)

  38. A.S. Rad, K. Ayub, J. Alloys Compd. 678, 317 (2016)

    Article  Google Scholar 

  39. A.S. Rad, K. Ayub, J. Alloys Compd. 672, 161 (2016)

    Article  Google Scholar 

  40. T. Yanai, D.P. Tew, N.C. Handy, Chem. Phys. Lett. 393, 51 (2004)

    Article  ADS  Google Scholar 

  41. P.A. Limacher, K.V. Mikkelsen, H.P. Lüthi, J. Chem. Phys. 130, 194114 (2009)

    Article  ADS  Google Scholar 

  42. A. Alparone, Chem. Phys. Lett. 514, 21 (2011)

    Article  ADS  Google Scholar 

  43. B. Champagne, E.A. Perpete, D. Jacquemin, S.J. van Gisbergen, E.-J. Baerends, C. Soubra-Ghaoui, K.A. Robins, B. Kirtman, J. Phys. Chem. A 104, 4755 (2000)

    Article  Google Scholar 

  44. B. Champagne, E.A. Perpete, S.J. van Gisbergen, E.-J. Baerends, J.G. Snijders, C. Soubra-Ghaoui, K.A. Robins, B. Kirtman, J. Chem. Phys. 109, 10489 (1998)

    Article  ADS  Google Scholar 

  45. S. Van Gisbergen, P. Schipper, O. Gritsenko, E. Baerends, J. Snijders, B. Champagne, B. Kirtman, Phys. Rev. Lett. 83, 694 (1999)

    Article  ADS  Google Scholar 

  46. N.M. O’Boyle, A.L. Tenderholt, K.M. Langner, J. Comput. Chem. 29, 839 (2008)

    Article  Google Scholar 

  47. J. Beheshtian, A.A. Peyghan, Z. Bagheri, Comput. Mater. Sci. 62, 71 (2012)

    Article  Google Scholar 

  48. S. Li, Semiconductor Physical Electronics, 1st edn. (Plenum Press, New York, 1993)

  49. G.D. Stucky, S.R. Marder, J.E. Sohn, in Materials for Nonlinear Optics (ACS Publications, Washington DC, 1991), p. 2

    Book  Google Scholar 

  50. J.d. Oudar, J. Chem. Phys. 67, 446 (1977)

    Article  ADS  Google Scholar 

  51. D.R. Kanis, M.A. Ratner, T.J. Marks, Chem. Rev. 94, 195 (1994)

    Article  Google Scholar 

  52. N. Hou, Y.-Y. Wu, H.-S. Wu, H.-M. He, Synth. Met. 232, 39 (2017)

    Article  Google Scholar 

Download references

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Authors and Affiliations

  1. Department of Chemistry, COMSATS Institute of Information Technology, Defence Road, Off Raiwind Road, Lahore, 54000, Pakistan

    Mazhar Amjad Gilani

  2. Interdisciplinary Research Centre in Biomedical Materials, COMSATS Institute of Information Technology, Defence Road, Off-Raiwind Road, Lahore, 54000, Pakistan

    Sobia Tabassum

  3. H. E. J. Research Institute of Chemistry, International Centre for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan

    Urooj Gul

  4. Department of Chemistry, COMSATS Institute of Information Technology, University Road, Tobe Camp, Abbottabad, 22060, Pakistan

    Tariq Mahmood & Khurshid Ayub

  5. Department of Chemistry, College of Science and Humanity Studies, Prince Sattam bin Abdulaziz University, P.O. Box 83, Alkharj, 11942, Saudi Arabia

    Abdulrahman I. Alharthi, Mshari A. Alotaibi & Mohammed Geesi

  6. Department of Chemical Engineering, COMSATS Institute of Information Technology, Defence Road, Off Raiwind Road, Lahore, 54000, Pakistan

    Rizwan Sheikh

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  1. Mazhar Amjad Gilani
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Gilani, M.A., Tabassum, S., Gul, U. et al. Copper-doped Al12N12 nano-cages: potential candidates for nonlinear optical materials. Appl. Phys. A 124, 14 (2018). https://doi.org/10.1007/s00339-017-1425-0

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