Limited Time Offer

Claim a 25% discount on your eLearning and instructor-led courses purchases with code EDU25OFF.

Offer is valid from October 1-31. Exclusions may apply.

Tight-Binding Model Accurately Describes Frontier Orbitals of Conjugated Oligomer Acceptors for Organic Solar Cells

  • Type:
    Conference Presentation
  • Checkout

    Checkout

    Do you already own this?

    Pricing


    Individuals

    AIChE Member Credits 0.5
    AIChE Members $19.00
    AIChE Graduate Student Members Free
    AIChE Undergraduate Student Members Free
    Non-Members $29.00
  • Conference Type:
    AIChE Annual Meeting
  • Presentation Date:
    November 10, 2021
  • Duration:
    15 minutes
  • Skill Level:
    Intermediate
  • PDHs:
    0.50

Share This Post:

Conjugated organic small molecules are designed as acceptor materials for organic photovoltaic [OPV] cells. OPV optoelectronic properties, including light absorption, intramolecular and intermolecular charge transfer, depends on the properties of frontier molecular orbitals of these conjugated molecules. Recently, we have shown that tight-binding models can efficiently describe a broad range of optoelectronic properties for copolymers. Tight-binding parameters derived from density functional theory [DFT] calculations on constituent homopolymers reasonably predict copolymer valence and conduction bands. Here, we extend this approach to heterogeneous oligomers designed for non-polymeric acceptors including IDTBR, which gives high-efficiency OPV in combination with poly(3-hexylthiophene) [P3HT], a widely used donor. IDTBR consists of 7 aromatic moieties: an indacenodithiophene [IDT] core, flanked by benzothiadiazole and 3-ethylrhodadine on either side. We show that the tight-binding parameters for copolymers and dimers of the constituent moieties can be used to define the IDTBR tight-binding model, which reasonably predicts the energy and wavefunction of multiple frontier orbitals. As an example of the usefulness of the tight-binding approach, we calculate the absorption spectrum of IDTBR melt by averaging over possible conformational disorder, which would be challenging using DFT directly.
Presenter(s): 
Once the content has been viewed and you have attested to it, you will be able to download and print a certificate for PDH credits. If you have already viewed this content, please click here to login.

Checkout

Checkout

Do you already own this?

Pricing


Individuals

AIChE Member Credits 0.5
AIChE Members $19.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $29.00
Language: