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Erschienen in:
06.04.2020
Comparative study of optoelectronic, thermodynamic, linear and nonlinear optical properties of methyl phenalenyl doped to zinc and copper and their applications
Erschienen in: Journal of Materials Science: Materials in Electronics | Ausgabe 10/2020
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Abstract
In this study, we have determined the molecular structures of methyl phenalenyl doped to zinc and copper, their optoelectronic, thermodynamic, and linear and nonlinear optical (NLO) properties. We carried out a comparative study by using the density functional theory DFT/6-31++G**. The theoretical study of zinc methyl phenalenyl (ZMP) reveals an energy gap Egap of 3.54 eV, mean polarizability α0 of 207.42 a.u, first static hyperpolarizability β0 of 261.92 a.u, and free energy of Gibbs G of − 2469.099 Hartree. Moreover, substituting zinc by copper, the copper methyl phenalenyl (CuMP) proposed shows more interesting properties: its energy gap Egap (1.56 eV) exhibits good applications for electronic, thin films, and photonic devices and its high first static hyperpolarizability β0 (6678.75 a.u) makes the molecule to find applications in NLO devices comparatively to para-nitroaniline used as reference molecule. CuMP like ZMP can be used in memory storage devices due to free spin.