Influence of zinc and copper on the electronic, linear, and nonlinear optical properties of organometallic complexes wit
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ORIGINAL RESEARCH
Influence of zinc and copper on the electronic, linear, and nonlinear optical properties of organometallic complexes with phenalenyl radical: a computational study Clovis Kabé 1 & Fridolin Tchangnwa Nya 1 Jean Marie Ndjaka 5
&
Geh Wilson Ejuh 2,3 & Alhadji Malloum 1,4 & Jeanet Conradie 4 &
Received: 3 June 2020 / Accepted: 23 October 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
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-ethyldimethyl-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. Keywords DFT . Nonlinear optical properties . Charges transfer properties . Phenalenyl
Introduction Over the past 20 years, different types of organic semiconductor molecules have been studied experimentally and theoretically. After benzene and naphthalene, the smallest six-chain * Fridolin Tchangnwa Nya [email protected] 1
Materials Science Laboratory, Department of Physics, Faculty of Science, University of Maroua, P.O. Box 814, Maroua, Cameroon
2
Department of Electrical and Electronic Engineering, National Higher Polytechnic Institute, University of Bamenda, P. O. Box 39, Bambili, Cameroon
3
Department of General and Scientific Studies, IUT-FV Bandjoun, University of Dschang, P.O. Box 134, Bandjoun, Cameroon
4
Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein 9300, South Africa
5
Department of Physics, Faculty of Science, University of Yaoundé I, P.O. Box 812, Yaounde, Cameroon
polycyclic aromatic hydrocarbon ring is the triple symmetric phenalenyl radical (see Fig. 1). The neutral phenalenyl radical is an open shell molecule with spin = ½ (doublet). The radical motif phenalenyl has been widely invoked in the design of organic molecular conductors and is a fragment of openshell prototype graphene. The electronic structure of the phenalenyl radical has raised much interest from the
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