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Exploring the electronic and optical absorption properties for homo- and hetero-pyrrole-graphene quantum dots

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Abstract

Density functional theory as well as molecular mechanics force field (MMFF94) techniques are used to study intermolecular/intramolecular interactions, band offsets, physicochemical correlations, and nonlinear optical properties for 12 designed homo- and hetero-pyrrole-graphene quantum dots (PGQDs). Also, force field energy, minimum and maximum projection area, Van der Waals volume and 3D surface area, and total polar surface area for homo- and hetero-PGQDs are calculated. In addition, UV–Vis absorption spectra for homo- and hetero-PGQDs are computed. The interfacial electrons carry through functionalized GQDs with pyrroles bearings will help in screening the desired applications for proposed PGQDs as optoelectronic and memory switches devices.

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Authors and Affiliations

  1. Molecular Modeling Simulation Laboratory, Department of Physics, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt

    M. A. M. El-Mansy

  2. Condensed Matter Theory Group, Department of Physics, College of Science and Arts, Qassim University, Ar Rass, 51921, Saudi Arabia

    M. A. M. El-Mansy

  3. Department of Physics, CMR Institute of Technology, Bangalore, Karnataka, India

    A. Suvitha

  4. Physics Department, Faculty of Science, Beni Suef University, Beni Suef City, 62514, Egypt

    W. Osman

  5. Electrochemistry Research Laboratory, Chemistry Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt

    Khaled F. Khaled

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  1. M. A. M. El-Mansy
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  2. A. Suvitha
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  3. W. Osman
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  4. Khaled F. Khaled
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MAMEl-M contributed to conceptualization, methodology, analysis, writing-original draft, editing, and reviewing; AS contributed to methodology, analysis, writing, and editing; WOY contributed to calculations, data curing, analysis, writing, and editing; KFK contributed to calculations, data curing, analysis, writing, editing.

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Correspondence to M. A. M. El-Mansy.

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Appendix

Appendix

See Table 6.

Table 6 Calculated polarizability α (× 10−24 esu) and hyperpolarizability βtot (× 10−30 esu) tensors for decorated graphene-pyrrole nanosheets
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El-Mansy, M.A.M., Suvitha, A., Osman, W. et al. Exploring the electronic and optical absorption properties for homo- and hetero-pyrrole-graphene quantum dots. J Comput Electron 20, 2387–2402 (2021). https://doi.org/10.1007/s10825-021-01773-w

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