Search

[Display omitted] In this study, we designed a series of pyrene-based donor-π-donor-π-acceptor compounds (HPTC1-HPTC7) by structural tailoring the reference compound (HPTC) using acceptor units. Nonlinear optical (NLO) properties, frontier molecular orbitals (FMOs), natural bonding orbital (NBO), transition density matric (TDM) analysis, and absorption spectra of reference and proposed derivatives were calculated at M06/6-31G(d,p) functional. All the designed compounds have smaller energy bandgaps than the HPTC compound. Moreover, the designed compounds exhibited larger global softness values than the reference. The absorption maxima of HPTC2 , HPTC3 , and HPTC7 are blue shifted with respect to HPTC. NBO analysis revealed that prolonged hyper conjugative associations and strong interactions between the donor (π) and acceptor (π*) moieties play a crucial part in their stabilization. The FMO and NBO findings supported the NLO responses of entitled compounds, and consequently, the linear and nonlinear properties of designed derivatives elevate compared to the reference molecule. Promisingly, the NLO response for HPTC7 comprises of highest values of < α > , β total and < γ > as 1.92 × 10−22 esu, 1.95 × 10−27 esu, and 4.69 × 107 (a.u). This NLO behavior shows push–pull NLO chromophores for HPTC7 predicting its role in pursuing NLO materials for optoelectronic applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • 13 stable isomers of N -atom functionalized corannulene by alkali metals (Li, Na, K) doping are investigated. • All doped complexes exhibited significant thermodynamic stability. • Significant reduction of HOMO-LUMO gap is observed upon alkali metals doping. • Isomer V of Na@Cora-1N series exhibited eye-catching NLO response of 4.84x104 au. • The studied compounds are proposed to be better entrants for modern NLO applications. • This theoretical framework is a novel strategy to develop new NLO materials. Nonlinear optical (NLO) materials are gaining immense scientific attention in recent years due to their applications in diverse domains. An attempt is made for the first time in this study to theoretically design alkali metals (Li, Na, and K) doped 1 N -functionalized corannulene molecules. DFT method is used to investigate their geometric, thermodynamic stability, electronic and NLO properties. The E H-L gap is significantly reduced upto1.17 eV for doped isomers. The highest calculated first hyperpolarizability of the designed complexes is found to be 4.84x104 au. NBO, NCI, TDOS and PDOS analyses are used to confirm the charge transfer, type of the interaction and the participation of different fragments, respectively. TD-DFT calculations show that these molecules are transparent in the UV region and almost all isomers show λ max in the visible region. This novel approach with comparatively higher static first hyperpolarizability values will open up new possibilities for both theoretical and experimental researchers to develop novel NLO materials. [ABSTRACT FROM AUTHOR]

Making contribution to the development of novel photovoltaic materials for solar cell applications, we rationally developed six novel vinylbenzene based planar donor-π-acceptor (D-π-A) compounds. Optoelectronic properties of developed molecules are determined using frontier molecular orbital (FMO), UV–Visible, density of state (DOS), transition density matrix (TDM) heat map, open circuit voltage (Voc), binding energies (E b), reorganization energy of electron (λ e), hole (λ h), charge transfer analysis and compared with reference DVB-T-ID. Donor group modifications effectively contributed to augment photovoltaic features in all developed compounds. Developed molecules are found with reduced energy gap (2.566–1.805 eV), broaden absorption wavelength (548.09–800.36 nm) and small transition energy (2.262–1.549 eV) as compared to reference DVB-T-ID values 2.819 eV, 492.84 nm and 2.515 eV respectively. The developed molecules have proficient hole and electron transfer mobilities and can serve as best candidate when blended with PC 61 BM film. Optoelectronic features of all developed molecules especially D5 is ascertained eye-catching as compared to DVB-T-ID , hence recommended for future solar cell applications. [Display omitted] • Six vinylbenzene based planar D-π-A photovoltaic compounds are designed by donor group modifications. • The optoelectronic properties were studied in detail using DFT and TDDFT calculations. • FMO, UV–Visible, DOS, ODOS, TDM, Voc, reorganization energy of electron and hole, binding energy and charge transfer analysis are performed. • All vinylbenzene based investigated molecules exhibited remarkable optoelectronic properties. • Investigated molecules are recommended for future solar cell applications. [ABSTRACT FROM AUTHOR]