Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

Abstract

Here, we report the findings from a study on the charge transport and nonlinear optical (NLO) properties of N-(4-methoxybenzylidene) isonicotinohydrazone (INH) and some of its derivatives named INH1-INH15. The density functional theory (DFT) approach was used for ground state computations at the B3LYP-D/6-311G (d,p) level of theory, while the time-dependent density functional theory (TD-DFT) was carried out at the CAM-B3LYP/6-311G (d,p) level. The results show that the energy gaps of all the studied compounds range from 3.933 to 4.645 eV. INH3 and INH4 have the lowest electron and hole reorganization energies (i.e., 0.409 and 0.634 eV, respectively) and can thus be classified as moderate electron and hole-carrying materials for organic light-emitting diode (OLED) applications. TD-DFT computations demonstrate that an extension of the conjugation (in INH2 and INH3) increases the oscillator strength, improving the NLO response. According to the NLO data, INH2 and INH3 have higher static isotropic polarizabilities (38.509 and 37.986 × 10−24 esu, respectively) and second hyperpolarizabilities (54.440 and 57.598 × 10−36 esu, respectively), while INH4 and INH13 have higher first hyperpolarizability values (11.944 and 10.939 × 10−30 esu, respectively). The results reveal that INH derivatives with different groups are viable alternatives for OLED and NLO applications.

Computational Evaluation of the Structural, Topological, and Solvent Effects on the Nonlinear Optical Properties of 1-Methylurea Butanedioic Acid Crystal

“…Te β tot value of MUBA in all study media (except DMSO) is found to be 0.6-1.1 times greater than that of urea. Tis indicates that MUBA is a potent NLO material, consistent with experimental fndings [14]. Te magnitude of β tot is infuenced by the surrounding environment.…”

“…Despite signifcant advances in the use of NLO materials in areas such as photonics, laser technology, and optoelectronics, where light is utilized for information transmission, the search for novel NLO systems that can better meet the needs of these sectors continues to be a major focus [1,[7][8][9][10]. Current literature indicates some developments in new and improved NLO materials (organic, semiorganic, and inorganic) with good optical damage tolerances and the ability for optical bandwidth conversion [8][9][10][11][12][13][14][15]. In general, factors such as conjugated length, molecule conformation, and intramolecular charge transfer infuence NLO features [16].…”

Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study

“…As far as polarizability is concerned, it provides information on the distribution of electrons in the molecule, and plays an important role in determining the structure and orientation of a material [92]. Materials with low false normalα ¯ values are weakly polar.…”

“…With regards to μ, a high value is very often synonymous with good optical properties, while a low value often indicates poor optical response [4]. Furthermore, a compound with zero dipole As far as polarizability is concerned, it provides information on the distribution of electrons in the molecule, and plays an important role in determining the structure and orientation of a material [92]. Materials with low α values are weakly polar.…”

Exohedral Adsorption of N-(4-Methoxybenzylidene) Isonicotinohydrazone Molecule onto X12N12 Nanocages (where X=B and Al) and the Effect on Its NLO Properties by DFT and TD-DFT

“…Tedjeuguim et al [26] reported the NLO properties of INH and some derivatives and the NLO properties of some of its transition metal complexes [27]. Results from these studies reveal that INH, its derivatives and the transition metal complexes studied, are potent NLO materials that could serve in producing optoelectronic devices.…”