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

• Published in: Journal of materials science. Materials in electronics Vol. 31; no. 10; pp. 7898 - 7904
• Main Authors: Kabé, Clovis, Tchangnwa Nya, Fridolin, Ejuh, Geh Wilson, Ndjaka, Jean Marie
• Format: Journal Article
• Language: English
• Published: New York Springer US 01-05-2020; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Chemistry and Materials Science; Comparative studies; Computer storage devices; Copper; Density functional theory; Energy gap; Free energy; Materials Science; Memory devices; Molecular structure; Nonlinear optics; Optical and Electronic Materials; Optical properties; Optoelectronics; Thin films; Zinc
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-020-03328-4

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
α
0
of 207.42 a.u, first static hyperpolarizability
β
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
β
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.