portada DFT/TDDFT approach into designing high-performance organic materials (en Inglés)

DFT/TDDFT approach into designing high-performance organic materials (en Inglés)

Formato

Libro Físico

Autor

Dalila Khlaifia

Editorial

LAP Lambert Academic Publishing

Idioma

Inglés

N° páginas

Encuadernación

Tapa Blanda

Dimensiones

22.9x15.2x0.3 cm

Peso

0.09 kg.

ISBN13

9786203464184

Categorías

Química física

DFT/TDDFT approach into designing high-performance organic materials (en Inglés)

Dalila Khlaifia (Autor) · LAP Lambert Academic Publishing · Tapa Blanda

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Reseña del libro "DFT/TDDFT approach into designing high-performance organic materials (en Inglés)"

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.