Comparative study of optoelectronic, thermodynamic, linear and nonlinear optical properties of methyl phenalenyl doped to zinc and copper and their applications

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 E-gap of 3.54 eV, mean polarizability alpha(0) of 207.42 a.u, first static hyperpolarizability beta(0) 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 E-gap (1.56 eV) exhibits good applications for electronic, thin films, and photonic devices and its high first static hyperpolarizability beta(0) (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.