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Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene

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Abstract

The present investigation highlights the two-dimensional design of several interesting superalkali-doped borophene derivatives for efficient nonlinear optics (NLO). The combination effects and resulting NLO responses of borophene (B36) and superalkali units (Li3O) were evaluated by orienting superalkali clusters at various sites, such as the hub, rim, and bridge, around an B36 molecule. The charge analysis was characterized by frontier and natural bond orbital analyses, a narrowed HOMO–LUMO bandgap and greater intramolecular charge transfers. Molecular electrostatic potential surfaces demonstrated enhanced optoelectronic features of these complexes that are viable due to Li3O adsorption. Singly doped and doubly doped complexes were considered, and their NLO properties were calculated. Bandgap energy was reduced approximately threefold when doped with two Li3O. As a considerably high figure of merit, first hyperpolarizability (βo) values of up to five digits (including 10,611 au for complex A) prove that these systems can be utilized as promising candidates in various NLO applications.

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Acknowledgements

The authors are acknowledged for all the computational work which is accomplished in the computational laboratory of Punjab Bio-energy Institute, University of Agriculture (UAF), Faisalabad, 38000, Pakistan. We also thank Dr. Khurshid Ayub, COMSATS University, Islamabad, Abbottabad campus, 22060, Pakistan, for providing additional resources. The authors from King Khalid University of Saudi Arabia extend their appreciations to Deanship of Scientific Research at King Khalid University for funding the work through Research Project (R.G.P.2/156/42). The authors also acknowledge the in-depth language editing service of Scribendi for the current article.

Funding

The authors from the King Khalid University of Saudi Arabia acknowledge the Deanship of Scientific Research at King Khalid University for funding a project under grant number RGP.2/156/42.

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Authors and Affiliations

  1. Department of Chemistry, University of Agriculture Faisalabad, Faisalabad, 38000, Pakistan

    Muhammad Hussnain, Rao Aqil Shehzad & Javed Iqbal

  2. Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Shabbir Muhammad, Abdullah G. Al-Sehemi & Saleh S. Alarfaji

  3. Punjab Bio-Energy Institute, University of Agriculture, Faisalabad, 38040, Pakistan

    Javed Iqbal

  4. Department of Chemistry, COMSAT University, KPK, Abbottabad CampusAbbottabad, 22060, Pakistan

    Khurshid Ayub

  5. Department of Physics, University of Agriculture Faisalabad, Faisalabad, 38000, Pakistan

    Muhammad Yaseen

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Contributions

Muhammad Hussnain: the acquisition, analysis, or interpretation of data; drafted the work or revised it critically for important intellectual content.

Rao Aqil Shehzad: the acquisition, analysis, or interpretation of data; drafted the work or revised it critically for important intellectual content; approved the version to be published; and agree to be accountable for all aspects of the work in ensuring that questions related to the accuracy or integrity of any part of the work are appropriately investigated and resolved.

Shabbir Muhammad: made substantial contributions to the conception of the work; acquisition; revised it critically for important intellectual content; approved the version to be published; and agree to be accountable for all aspects of the work in ensuring that questions related to the accuracy or integrity of any part of the work are appropriately investigated and resolved.

Javed Iqbal: made substantial contributions to the conception or design of the work; acquisition; revised it critically for important intellectual content; approved the version to be published; and agree to be accountable for all aspects of the work in ensuring that questions related to the accuracy or integrity of any part of the work are appropriately investigated and resolved.

Abdullah G. Al-Sehemi: the acquisition, analysis, or interpretation of data; drafted the work or revised it critically for important intellectual content.

Saleh S. Alarfaji: the acquisition, analysis, or interpretation of data; drafted the work or revised it critically for important intellectual content.

Khurshid Ayub: the acquisition, analysis, or interpretation of data; drafted the work or revised it critically for important intellectual content.

Muhammad Yaseen: the acquisition, analysis, or interpretation of data; drafted the work or revised it critically for important intellectual content.

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Correspondence to Shabbir Muhammad or Javed Iqbal.

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Hussnain, M., Shehzad, R.A., Muhammad, S. et al. Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene. J Mol Model 28, 46 (2022). https://doi.org/10.1007/s00894-022-05032-y

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