Journal of Fundamentals of Renewable Energy and Applications
Open Access

DFT and TDDFT study of new molecules used in organic solar cells

Joint Event on 7^th World Congress and Expo on Green Energy & 3^rd World Congress on Wind & Renewable Energy

June 24-25, 2019 Barcelona, Spain

Atmani Hajar

University Sultan Moulay Slimane, Morocco

Posters & Accepted Abstracts: J Fundam Renewable Energy Appl

Abstract :

In this work, we report a theoretical analysis on the geometries and optoelectronic properties of five new molecules used in photovoltaic cells, these compounds were studied by using density functional theory (DFT) and timedependent (TD) calculations. The study of the structural and optoelectronic properties (HOMO, LUMO, Gap energy, Voc) is realized by using DFT method at Becke�??s three parameters and Lee�?? Yang�??Parr functional (B3LYP) level with 6-31G basis set. The calculations were performed by Gaussian 09 program supported by Gauss View 5.0.8. The electronic and photo physical properties of these molecules are discussed to investigate the relationship between structure and optoelectronic properties. These properties suggest these materials as good candidates as active layer for organic solar cells.

Recent Publications

1. Harper C (2009) The neuropathology of alcohol-related brain damage. Alcohol Alcohol 44(2):136-140.

2. Li X, Schwacha M G, Chaudry I H and Choudhry M A (2008) Acute alcohol intoxication potentiates neutrophilmediated intestinal tissue damage after burn injury. Shock 29(3):377-383.

3. Sullivan E V and Zahr N M (2008) Neuroinflammation as a neurotoxic mechanism in alcoholism: Commentary on �??Increased MCP- 1 and microglia in various regions of human alcoholic brain�?�. Experimental neurology 213(1):10-17.

Biography :