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In Silico Analysis of Donor-Acceptor...

Dorlus, Taylor Alexis,

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In Silico Analysis of Donor-Acceptor Based π-Conjugated Compounds for Organic Solar Material: A DFT/TD-DFT Study /

Record Type:	Electronic resources : Monograph/item
Title/Author:	In Silico Analysis of Donor-Acceptor Based π-Conjugated Compounds for Organic Solar Material: A DFT/TD-DFT Study // Taylor Alexis Dorlus.
Author:	Dorlus, Taylor Alexis,
Description:	1 electronic resource (161 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-12, Section: B.
Contained By:	Dissertations Abstracts International86-12B.
Subject:	Computational chemistry. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31841542
ISBN:	9798283189666

In Silico Analysis of Donor-Acceptor Based π-Conjugated Compounds for Organic Solar Material: A DFT/TD-DFT Study /
Dorlus, Taylor Alexis,

In Silico Analysis of Donor-Acceptor Based π-Conjugated Compounds for Organic Solar Material: A DFT/TD-DFT Study /Taylor Alexis Dorlus. - 1 electronic resource (161 pages)

Source: Dissertations Abstracts International, Volume: 86-12, Section: B.

Reliable and renewable energy sources are justifiable for many reasons, but most importantly, they are essential to protect the environment. The growing need for efficient solar means to conduct electricity and emit light increases research for efficient organic electronic devices. Compared to inorganic-based devices, organic material is less expensive, and more flexible. Moreover, the utilization of donor-acceptor based organic π-conjugated compounds can achieve the fabrication of optoelectronic devices as well as solar cells when desired photoelectric properties are met. The use of organic π-conjugated system leads to an increase in the electrons' delocalization and therefore, an increase in conductivity.It is possible to engineer the donor-acceptor, or π-conjugation system to get the donor and acceptor's desired energy and excitation levels, which can improve the optoelectronic properties of the designed material. A series of conjugated polymers and dyes with different donor-acceptor units will be studied using a variation of computational approaches in this work. Density Functional Theory (DFT) framework will be used to reveal the optoelectronic properties of the designed polymers and dyes. The calculations of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and their energy gaps will be computed and analyzed based on the overlapping of molecular π-orbitals and anti-bonding π-orbitals (π*), respectively in order to reveal narrow optical energy band gaps. Based on full geometry optimization, Time dependent (TD-DFT) calculation will be carried out for all studied systems to observe absorption spectra.Outcomes from the work can be valuable reference for the synthesis of enhanced organic polymers to absorb more photons from sunlight. Moreover, this project provides rational insight into the best design for organic donor-acceptor based π-conjugated polymers. The modification of organic dyes have gained considerable interest over the years for their exceptional efficiency in dye sensitized solar cells (DSSCs). Prediction of photovoltaic properties including light-harvesting efficiency (LHE) reveal that the that the designed dyes are promising for DSSCs whereas polymer-based photovoltaic applications also prove to be promising.

English

ISBN: 9798283189666Subjects--Topical Terms:

3350019
Computational chemistry.
Subjects--Index Terms:

Density Functional Theory

In Silico Analysis of Donor-Acceptor Based π-Conjugated Compounds for Organic Solar Material: A DFT/TD-DFT Study /
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