Coherently degenerate state engineering of organic small molecule materials to generate Wannier excitons

Weerasinghe, Krishanthi C.; Wang, Tianyang; Zhuang, Jian; Sun, Haiya; Liu, Dongzhi; Li, Wei; Hu, Wenping; Zhou, Xueqin

doi:10.1016/j.chphi.2022.100062

Cited by 9 publications

(12 citation statements)

References 63 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The calculated results showed that the electron donating group decreased the size of the exciton, whereas the electron withdrawing group greatly increased the size of the exciton up to 8.61 Å. 50,66…”

Section: The Exciton Sizesmentioning

confidence: 97%

“…[41][42][43][44][45][46][47][48][49] Recently we have reported a series synthetic and theoretical studies based on the triphenylamine structure (TPA). [50][51][52][53][54][55][56][57][58][59][60][61][62] Five styryl triphenylamines or indoline derivatives have been synthesized, and the UV-vis spectrum of the styryl indoline derivative showed obvious red shift of 20 nm than the styryl triphenylamine, indicating a better electron-donating ability of the indoline ring. 63 In addition, a new type of DSSC dye with a donor-acceptor1-acceptor2 architecture using a styryl triphenylamine moiety as the donor and a triazine and an anthraquinone molecules as serial acceptors was designed and synthesized by our group, and a sequential electron transfers together with effective hole transfer and a charge separated state with lifetime of 650 ns in this D-A1-A2 dye were observed.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Tuning the HOMO Energy of the Triarylamine Molecules with Orthogonal HOMO and LUMO Using Functional Groups

Zhuang

Amaro

Testoff

et al. 2023

Preprint

Self Cite

View full text Add to dashboard Cite

Tuning the HOMO and LUMO energy strategically of triphenylamine derivatives plays an important role towards understanding and design of high performance organic photovoltaics. To improve on the charge separation and electron transfer properties, twenty one D-pi-A organic dyes with nitrostyryl triphenylamine-based structures (NTPAs) were designed and computationally studied, in which triphenylamine, carbazole, or indoline structures were used as donor and NO2 group as acceptor. The LUMOs of these dyes are more localized at the nitrostyryl moiety with almost the same energy and the HOMOs, which are orthogonal to the LUMOs, can be conveniently tuned by changing the donor structure and using different functional groups substituted on the donor. Compared with triphenylamine molecules, carbazole molecules decrease the HOMO energy of NTPA, whereas cis N-phenylindoline structure increase the HOMO energy. In addition, the exciton sizes generated by these dyes are also tuned in a range of 7.0-12.7 A. These results show that introduction of dimethylamino group on the triphenylamine moiety greatly increases the HOMO energy and prolongs the maximum absorption wavelength as well as increases the exciton size, indicating that NTPA dyes containing strong electron donating dimethylamino group on the donor part are promising candidates as sensitizers in the dye-sensitized solar cell applications. The results of the structural and spectral properties show good correlation with the experimental results, which confirms that the DFT method employed in this work is an effective way to design organic small molecule based sensitizers.

show abstract

Section: The Exciton Sizesmentioning

confidence: 97%

Section: Introductionmentioning

confidence: 99%

Tuning the HOMO Energy of the Triarylamine Molecules with Orthogonal HOMO and LUMO Using Functional Groups

Zhuang

Amaro

Testoff

et al. 2023

Preprint

Self Cite

View full text Add to dashboard Cite

show abstract

“…The same computational practices were employed in our previous DFT studies of organic small molecules. [108][109][110]…”

Section: Computational Detailsmentioning

confidence: 99%

DFT and TDDFT Studies of Silicon Analogs of Fluorescein Derivatives

Weerasinghe

Wang

2023

Preprint

View full text Add to dashboard Cite

Fluorescein derivatives play an important role in the field of biological and fluorescent sensors. To tune the spectroscopic properties many attempts have been made including extending conjugation, substituting the central carbon by nitrogen or introducing electron withdrawing groups and replace the oxygen bridge atom by other elements such as N, C, S, Se, and Te. In this paper we report density functional theory (DFT) and time-dependent DFT (TDDFT) studies of silicon analog of fluorescein derivatives with oxygen replaced by Si, C, and Ge. Among the different silicon analogs, the most conjugated molecule 4 showed red shift in absorption wavelength (495 nm). The OH position of molecule 2 has a significant effect on the spectral properties of the silicon analogs of the fluorescein. Since aggregation is very common in most of the fluorescein and it is interesting to study the effect of aggregation, we also studied dimerization of molecule 1 in silicon analog of fluorescein derivative and the results show that two absorption bands are formed with red shift compared to monomer.

show abstract

“…Different functionalization of perylene derivatives allows to fine tune excitons of the materials. 89,90 Relatively facile functionalization and matured synthesis of perylene derivatives 2 makes the design of such materials appealing without heavily involving studies of (reaction) dynamics 91,92 and/or catalysis. [93][94][95][96][97][98][99][100][101] Many applications of perylene derivatives involve formation of aggregates.…”

Section: Introductionmentioning

confidence: 99%

DFT studies of perylenetetracarboxylic dianhydride and perylene diimide derivatives

Zhuang

Wang

2023

Preprint

View full text Add to dashboard Cite

Perylenetetracarboxylic dianhydride (PTCDA) and perylene diimide (PDI) have been widely used as photosensitizers in many applications. Photophysical properties are key factors for efficient application of these materials. Furthermore, many functionalization of these materials come from the motivation of tuning their solubility, which may affect the photophysical properties of the resulting materials. As such, it is imperative to study the electronic and photophysical properties of PTCDA and PDI derivatives. In this work, we report DFT studies of 36 molecules consisting 18 PTCDA molecules and 18 PDI derivatives with the same set of functionalization at the bay positions. DFT results show that the impact of functionalization is similar in HOMO and LUMO energies to both PTCDA and PDI derivatives. Analysis of electronic results indicates extension of electron delocalization along the bay positions 1 and 7 is important in altering absorption wavelengths or HOMO-LUMO gaps

show abstract

Coherently degenerate state engineering of organic small molecule materials to generate Wannier excitons

Cited by 9 publications

References 63 publications

Tuning the HOMO Energy of the Triarylamine Molecules with Orthogonal HOMO and LUMO Using Functional Groups

Tuning the HOMO Energy of the Triarylamine Molecules with Orthogonal HOMO and LUMO Using Functional Groups

DFT and TDDFT Studies of Silicon Analogs of Fluorescein Derivatives

DFT studies of perylenetetracarboxylic dianhydride and perylene diimide derivatives

Contact Info

Product

Resources

About