The CNDOL Fockian with the configuration interaction of single excited wave functions to model the exciton properties of large molecular systems for photovoltaic devices

Pérez-Badell, Yoana; Montero‐Cabrera, Luis A.

doi:10.1080/00268976.2022.2151945

Cited by 2 publications

(4 citation statements)

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“…Electron charge maps of the lowest energy states of isolated 10-thiophene oligomers have been previously reported. [36] These results indicate that the greatest calculated electron population appears localized over the S atoms in the polymer chain at the ground state, favoring a bond-length alternation.…”

Section: Resultsmentioning

confidence: 85%

“…The complexes' excited states energies and charge displacements were modeled by CNDOL approximation together with configuration interaction of single excitations (CIS). [36,63]…”

Section: Methodsmentioning

confidence: 99%

“…Counterpoise method (CP) [70] was performed to correct the Basis Set Superposition Error (BSSE) in the calculation of energies of association for the complexes. The complexes′ excited states energies and charge displacements were modeled by CNDOL approximation together with configuration interaction of single excitations (CIS) [36,63] …”

Section: Methodsmentioning

confidence: 99%

“…According to the results obtained from cyclic voltammetry (CV), transmission electron microscopy (TEM), thermogravimetric analysis (TGA), and theoretical studies, the steroid- [60]fullerene material synthesized could be employed as a ntype semiconductor in OSC. Using the approximated CNDOL method together with configuration interaction of single excitations [CIS j CNDOL/21], [36] a comparative study was carried out to analyze the nature of the electronic properties of the synthesized hybrid and PC 61 BM with an oligomer of ten thiophene units, used in the active layer of OSC. [37]…”

Section: Introductionmentioning

confidence: 99%

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Hybrid Steroid‐[60]Fullerene as n‐Type Material for Organic Photovoltaics

Lemos,

Perez‐Badell,

Ortiz

et al. 2023

Eur J Org Chem

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Fullerene derivatives have been used as electron acceptor and transport materials in organic photovoltaics as well as in perovskite solar cells. Among them, [6,6]‐phenyl‐C61‐butyric acid methyl ester (PC61BM) has been one of the most widely used, in combination with poly‐3‐hexylthiophene (P3HT) as an electron donor semiconducting polymer, for the fabrication of organic bulk heterojunction solar cells (BHJ‐OSC). In this work, a steroid‐fullerene hybrid was synthesized through the Bingel–Hirsch reaction to compare its properties with PC61BM as the reference structure. Different spectroscopic techniques were employed to characterize the new fullerene derivative, namely 1D and 2D nuclear magnetic resonance (NMR), Fourier Transform Infrared Spectroscopy (FTIR), and high‐resolution mass spectrometry (HRMS). In addition, thermogravimetric analysis (TGA), and cyclic voltammetry were also performed. The characterization was completed by transmission electron microscopy (TEM), which explore the hybrid‘s morphology, where the presence of the steroid moiety increases the solubility of the fullerene material. DFT/PBE−D3(BJ)/6‐311G(d,p) calculations for both the steroid‐fullerene hybrid and PC61BM allowed to obtain geometry optimizations and electronic structure data. A comparative study to analyze the nature of the electronic properties of the synthesized steroid‐[60]fullerene hybrid and PC61BM with an oligomer of ten thiophene units, used in the active layer of organic solar cells, was carried out. Electron density maps using the [CIS|CNDOL/21] approach illustrate the photoexcitation of the donor followed by an electron‐charge transfer to the acceptor fullerene.

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Section: Resultsmentioning

confidence: 85%

“…The complexes' excited states energies and charge displacements were modeled by CNDOL approximation together with configuration interaction of single excitations (CIS). [36,63]…”

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Hybrid Steroid‐[60]Fullerene as n‐Type Material for Organic Photovoltaics

Lemos,

Perez‐Badell,

Ortiz

et al. 2023

Eur J Org Chem

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Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

Montero-Cabrera,

Montero-Alejo,

Aspuru-Guzik

et al. 2024

The Journal of Chemical Physics

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CNDOL is an a priori, approximate Fockian for molecular wave functions. In this study, we employ several modes of singly excited configuration interaction (CIS) to model molecular excitation properties by using four combinations of the one electron operator terms. Those options are compared to the experimental and theoretical data for a carefully selected set of molecules. The resulting excitons are represented by CIS wave functions that encompass all valence electrons in the system for each excited state energy. The Coulomb–exchange term associated to the calculated excitation energies is rationalized to evaluate theoretical exciton binding energies. This property is shown to be useful for discriminating the charge donation ability of molecular and supermolecular systems. Multielectronic 3D maps of exciton formal charges are showcased, demonstrating the applicability of these approximate wave functions for modeling properties of large molecules and clusters at nanoscales. This modeling proves useful in designing molecular photovoltaic devices. Our methodology holds potential applications in systematic evaluations of such systems and the development of fundamental artificial intelligence databases for predicting related properties.

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The CNDOL Fockian with the configuration interaction of single excited wave functions to model the exciton properties of large molecular systems for photovoltaic devices

Cited by 2 publications

References 50 publications

Hybrid Steroid‐[60]Fullerene as n‐Type Material for Organic Photovoltaics

Hybrid Steroid‐[60]Fullerene as n‐Type Material for Organic Photovoltaics

Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

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