DFT/TDDFT approach into designing high-performance organic materials

Name: DFT/TDDFT approach into designing high-performance organic materials
Brand: LAP Lambert Academic Publishing
SKU: 9786203464184
Price: 36.51 EUR
Availability: InStock

Автор: DALILA KHLAIFIA

Език:

Корици: С меки корици

Издател: LAP Lambert Academic Publishing

Наличност: Външен склад

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36.51 € 71.41 лв

In the quest to improve the performance of organic solar cells (OSCs), the distinction of the critic...

Информация за книгата

Автор

DALILA KHLAIFIA

Език

Английски език

Корици

Книга - С меки корици

Издадена

2021

страници

EAN

9786203464184

ISBN

620346418X

Enbook ID

36689647

Издател

LAP Lambert Academic Publishing

Теглоt

Размери

152 x 229 x 3

Пълно описание

In the quest to improve the performance of organic solar cells (OSCs), the distinction of the critical factors limiting their power conversion efficiency (PCE) with a view to rationalizing the relationship between the structures of the active layers, their morphology, and the electronic processes taking place at their interface is required. In this review, we give an overview of the role of computational approaches based on density functional theory (DFT) in describing and predicting the structure of OSC active materials at molecular level and characterizing their various properties. We first discuss the key success of DFT calculations in establishing and understanding the relationship between the structure and the optoelectronics properties of some organic compounds. A second section deals with the power of DFT calculations in the molecular design of potential donor materials for photovoltaic applications which is beneficial for chemists to have an estimate of the photophysical properties of the target before carrying out a multistep synthesis.

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DFT/TDDFT approach into designing high-performance organic materials

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Пълно описание

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