LAUSR

Abstract In the current study, the 2,6-diphenyl-4-(3,4,5-trimethoxyphenyl)pyridine (compound 1) has been investigated as proficient material for optoelectronic and nonlinear optical (NLO) applications. In order to highlight the potential at both solid-state (bulk) and molecular levels, different electronic and optical parameters were investigated. The optical and electronic parameters such as refractive index, reflectivity, dielectric function, extinction coefficient, conductivity, electronic band structure, density of states (DOS) of newly reported trimethoxy-phenylpyridine at bulk (solid-state) level have been studied. The band gap is found to be 2.817 eV, which revealed the photon absorption competency has been improved in compound 1 due to narrow band gap and has the capability of containing the absorbed energy. Other calculated optoelectronic properties also revealed that the compound 1 might be better for semiconductor applications. Additionally, the geometric parameters, polarizability (isotropic and anisotropic) and third-order NLO polarizability have been computed at molecular level. For compound 1, its isotropic and anisotropic values are found to be 63.41 × 10−24 esu and 46.22 × 10−24 esu, respectively. The calculated γ amplitude for studied material has been computed as 187.53 × 10−36 esu that is about 25 times bigger than that of the γ amplitude for pNA (a prototype NLO molecule). The third order NLO response for compound 1 has been further tuned through the designing of its further derivatives in the form of compounds 1a, 1b and 1c. Thus, the present study highlights the important optoelectronic and NLO properties of compound 1 and its derivatives.