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Influence of zinc and copper on the electronic, linear, and nonlinear optical properties of organometallic complexes with phenalenyl radical: a computational study

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Abstract

In this work, we study the influence of different metals on the electronic, linear, and nonlinear optical properties of phenalenyl based complexes by using the density functional theory (DFT) method through the functional B3LYP and the basis set 6-31++G(d,p). The experimentally known zinc-ethyl-dimethyl-phenalenyl (ZEP) has a DFT calculated gap energy Egap of 3.12 eV and a second-order static hyperpolarizability γ0 of 106711.86 au. By doping zinc with copper, we have obtained copper-ethyl-dimethyl-phenalenyl (CEP) with a DFT calculated gap energy Egap of 2.43 eV and a second-order static hyperpolarizability γ0 of 142177.38 au. The calculated average polarizabilities, first- and second-order static hyperpolarizabilities show that the molecular structures are promising materials for application in the nonlinear optical (NLO) devices. Hole and electron mobilities are respectively 2 × 10−3 cm2 V−1 s−1 and 51 × 10−3 cm2 V−1 s−1 for the ZEP dimer. Similarly, the CEP holes and electrons mobilities are respectively 14,336 × 10−3 cm2 V−1 s−1 and 2039 × 10−3 cm2 V−1 s−1. These values show that the proposed CEP molecule as well as ZEP have good charge transfer properties that can be used in data storage and electronic devices, thin films, and field effect transistors.

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Acknowledgments

The authors are grateful to the Center for High Performance Computing (CHPC) in South Africa, for granting them access to their clusters and computational resources.

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Authors and Affiliations

  1. Materials Science Laboratory, Department of Physics, Faculty of Science, University of Maroua, P.O. Box 814, Maroua, Cameroon

    Clovis Kabé, Fridolin Tchangnwa Nya & Alhadji Malloum

  2. Department of Electrical and Electronic Engineering, National Higher Polytechnic Institute, University of Bamenda, P. O. Box 39, Bambili, Cameroon

    Geh Wilson Ejuh

  3. Department of General and Scientific Studies, IUT-FV Bandjoun, University of Dschang, P.O. Box 134, Bandjoun, Cameroon

    Geh Wilson Ejuh

  4. Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein, 9300, South Africa

    Alhadji Malloum & Jeanet Conradie

  5. Department of Physics, Faculty of Science, University of Yaoundé I, P.O. Box 812, Yaounde, Cameroon

    Jean Marie Ndjaka

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  1. Clovis Kabé
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Contributions

Clovis Kabe: conceptualization; investigation; methodology; formal analysis; writing-original draft. Fridolin Tchangnwa Nya: conceptualization; investigation; methodology; writing-review and editing; supervision. Geh Wilson Ejuh: writing-review and editing. Alhadji Malloum: writing-review and editing. Jeanet Conradie: writing-review and editing. Jean Marie Ndjaka: writing-review and editing.

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Correspondence to Fridolin Tchangnwa Nya.

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Kabé, C., Tchangnwa Nya, F., Ejuh, G.W. et al. Influence of zinc and copper on the electronic, linear, and nonlinear optical properties of organometallic complexes with phenalenyl radical: a computational study. Struct Chem 32, 835–845 (2021). https://doi.org/10.1007/s11224-020-01670-1

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