Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule: ab-initio and DFT calculations

• Published in: Optical and quantum electronics 2021-10, Vol.53 (10), Article 576
• Main Authors: Mbala, G. F. Olinga, Mveme, C. D. D., Ntieche, Z., Ejuh, G. W., Ndjaka, J. M. B., Abe, M. T. Ottou
• Format: Article
• Language: English
• Subjects: Angles (geometry); Bromine; Characterization and Evaluation of Materials; Chlorine; Computer Communication Networks; Conductors; Density functional theory; Electrical Engineering; Hydrogen atoms; Lasers; Nonlinear optics; Nonlinear response; Optical Devices; Optical properties; Optics; Optoelectronic devices; Photonics; Physics; Physics and Astronomy; Thermodynamic properties
• ISSN: 0306-8919; 1572-817X
• DOI: 10.1007/s11082-021-03211-4

In recent years, designing high performance NLO materials is an interesting topic in nonlinear optics. In this work, the influence of hydrogen atoms substitution with chlorine and bromine atoms of BEDT-TTF ( C 10 H 8 S 8 ) on nonlinear optical, electronic, optoelectronic and thermodynamic properties is investigated by using ab-initio and density functional theory. The proposed materials exhibit good nonlinear optical response. Results obtained with B3LYP/cc-pVDZ method shown a better fit to experimental data than RHF/cc-pVDZ in terms of geometric parameters (bond lengths and bond angles). First and second hyperpolarizabilities ( β and γ ) values show that the proposed materials have very good optoelectronic and nonlinear optical properties. Energies gap, E g show that the molecules may have semi-conductors properties and hence have applications in the field of optoelectronic devices.