Exploration of Nonlinear Optical Properties of Triphenylamine-Dicyanovinylene Coexisting Donor-π-Acceptor Architecture by the Modification of π-Conjugated Linker

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 <α>, and first hyperpolarizability (β) values. The highest value of βtotal 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.

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Breaking through the "3.0 eV wall" of energy band gap in mid-infrared nonlinear optical rare earth chalcogenides by charge-transfer engineering

Materials Horizons ◽

10.1039/d1mh00562f ◽

2021 ◽

Author(s):

Dajiang Mei ◽

Wangzhu Cao ◽

Naizheng Wang ◽

Xing-Xing Jiang ◽

Jun Zhao ◽

...

Keyword(s):

Rare Earth ◽

Charge Transfer ◽

Band Gap ◽

Energy Band ◽

Nonlinear Optical ◽

Molecular Design ◽

Energy Band Gap ◽

Mid Infrared ◽

Challenging Issue ◽

Nlo Response

Increasing the energy band gap under the premise to maintain a large nonlinear optical (NLO) response is a challenging issue for the exploration and molecular design of mid-infrared nonlinear optical...

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Energy band gap engineering in borate ultraviolet nonlinear optical crystals:ab initiostudies

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/24/14/145503 ◽

2012 ◽

Vol 24 (14) ◽

pp. 145503 ◽

Cited By ~ 13

Author(s):

Ran He ◽

Z S Lin ◽

Tao Zheng ◽

He Huang ◽

C T Chen

Keyword(s):

Band Gap ◽

Energy Band ◽

Nonlinear Optical ◽

Energy Band Gap ◽

Band Gap Engineering

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Exploration of Nonlinear Optical Enhancement and Interesting Optical Behavior with Pyrene Moiety as the Conjugated Donor and Efficient Modification in Acceptor Moieties

10.21203/rs.3.rs-833929/v1 ◽

2021 ◽

Author(s):

Muhammad Khalid ◽

Muhammad Usman Khan ◽

Nimra Azhar ◽

Muhammad Nadeem Arshad ◽

Abdullah M. Asiri ◽

...

Keyword(s):

Band Gap ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Nonlinear Optical ◽

First Hyperpolarizability ◽

Reference Compound ◽

Nlo Response ◽

The Stability ◽

Optical Behavior ◽

Homo Lumo

Abstract Herein, a series of new pyrene based hexylcyanoacetate derivatives (HPPC1-HPPC8) with A–π–D–π–D configuration were designed by end-capped modeling of non-fullerene acceptors on the structure of reference compound named dihexyl 3,3'-(pyrene-1,6-diylbis(4,1-phenylene))(2E,2'E)-bis(2-cyanoacrylate) HPPCR. Quantum chemical calculations of HPPCR and HPPC1-HPPC8 were accomplished at M06/6-31G(d, p) level. The stability of molecules due to the strongest hyper conjugative interactions in HPPCR and HPPC1-HPPC8 was estimated through NBO study. Interestingly, HOMO-LUMO band-gap of HPPC1-HPPC8 was found smaller than HPPCR which resulted in large NLO response. Among all the investigated compounds HPPC7 showed the larger NLO response due to the presence of four cyanide (CN) groups which strengthens the bridge conjugation, and its band gap was found to be 2.11eV, smaller as compared to band gap of HPPCR (3.225 eV). The absorption spectra of HPPC1-HPPC8 compounds showed maximum absorption wavelengths (483–707 nm) than HPPCR (471.764nm). The designed compounds showed high NLO response than HPPCR. Amazingly, highest amplitude of linear polarizability < α>, first hyperpolarizability (βtotal) and second hyperpolarizability < γ > for HPPC7 were achieved to be 1331.191, 200112.2 and 4.131 ×107 (a.u), respectively. NLO response showed that the HPPC1-HPPC8 might be potential candidates for NLO applications.

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No Resistive Normal Electrons in Beginning Superconducting States

Mathematics ◽

10.3390/math8091512 ◽

2020 ◽

Vol 8 (9) ◽

pp. 1512

Author(s):

Changho Seo ◽

Seongsoo Cho ◽

Je Huan Koo

Keyword(s):

Band Gap ◽

Energy Band ◽

Energy Band Gap

We investigate why normal electrons in superconductors have no resistance. Under the same conditions, the band gap is reduced to zero as well, but normal electrons at superconducting states are condensed into this virtual energy band gap.

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Insights into the structural, electronic and optical properties of MgA2B4(A = Sc, Y; B = S, Se) spinel compounds: Direct energy band gap materials

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2021.105736 ◽

2021 ◽

Vol 127 ◽

pp. 105736

Author(s):

Muhammad Saeed ◽

Zubaida Noor ◽

Amel Laref ◽

Hind Althib ◽

Tahani H. Flemban ◽

...

Keyword(s):

Optical Properties ◽

Band Gap ◽

Energy Band ◽

Energy Band Gap ◽

Electronic And Optical Properties ◽

Spinel Compounds ◽

Direct Energy

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Energy Band Gap Studies of CdS Nanomaterials

Journal of Nano Research ◽

10.4028/www.scientific.net/jnanor.3.97 ◽

2008 ◽

Vol 3 ◽

pp. 97-102 ◽

Cited By ~ 17

Author(s):

Dinu Patidar ◽

K.S. Rathore ◽

N.S. Saxena ◽

Kananbala Sharma ◽

T.P. Sharma

Keyword(s):

Optical Absorption ◽

Band Gap ◽

Energy Band ◽

Chemical Method ◽

Optical Absorption Spectroscopy ◽

Cds Nanoparticles ◽

X Ray Diffraction ◽

Energy Band Gap ◽

X Ray ◽

Simple Chemical

The CdS nanoparticles of different sizes are synthesized by a simple chemical method. Here, CdS nanoparticles are grown through the reaction of solution of different concentration of CdCl2 with H2S. X-ray diffraction pattern confirms nano nature of CdS and has been used to determine the size of particle. Optical absorption spectroscopy is used to measure the energy band gap of these nanomaterials by using Tauc relation. Energy band gap ranging between 3.12 eV to 2.47 eV have been obtained for the samples containing the nanoparticles in the range of 2.3 to 6.0 nm size. A correlation between the band gap and size of the nanoparticles is also established.

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