In:
Frontiers in Materials, Frontiers Media SA, Vol. 8 ( 2021-8-12)
Abstract:
High-tech electronic, optics, and storage devices require organic compounds with nonlinear optical (NLO) properties. This study designed D-π-A based dyes with donor triphenylamine (TPA) and acceptor dicyanovinylene (DCV) species by structurally modifying π-conjugated linkers. Our density functional theory (DFT) computations analyzed the impact of structural variations on the nonlinear optical (NLO) response of newly designed dyes. The B3LYP/6-31G(d,p) level determined the quantic chemical insights: frontier molecular orbital (FMOs), natural bond orbitals (NBOs), and nonlinear optical (NLO) properties of the designed dyes (DPTM-1 to DPTM-12). UV-Vis analysis based on the TD-DFT/CAM-B3LYP/6-311+G(d,p) level explored the optoelectronic properties. DPTM-1 and DPTM-5 showed the highest red-shifted absorption band at 519 and 506 nm . NBO analysis shows that DPTM-1 to DPTM-12 dyes have positive values for all donors (D) and π-spacers but negative values for acceptors (A). The π-spacers act as a conveyer between donor and acceptor moieties; thus, electrons were transferred smoothly from D to A units, which resulted in a charge separation state. Our calculations show the extent of NLO response in terms of electronic transitions, polarizability & lt; α & gt;, and first hyperpolarizability ( β ) values. The highest value of β total was 110,509.23 a.u. manifested in DPTM-6 due to 2,5-dimethyloxazole as a second π-linker, twice that of R (66,275.95 a.u. ). Also, DPTM-6 and DPTM-8 exhibit the lowest energy band gap of 2.06 and 2.04 eV , respectively. In short, all DPTM-1 to DPTM-12 dyes manifested maximum absorption, lowest energy band gap, greater charge transfer from donor to the acceptor, and better first hyperpolarizability values as compared to the R and showed good NLO response. The present work represents new compounds with remarkable NLO properties and their applications in modern high-tech devices.
Type of Medium:
Online Resource
ISSN:
2296-8016
DOI:
10.3389/fmats.2021.719971
DOI:
10.3389/fmats.2021.719971.s001
Language:
Unknown
Publisher:
Frontiers Media SA
Publication Date:
2021
detail.hit.zdb_id:
2759394-0
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