期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2017
卷号：8
期号：7
页码：2572-2578
出版社：University of Mohammed Premier Oujda
摘要：Since the pyrrole derivatives are actively studied in connection with several application areas in optic and electronic, we aim to investigate new Azo-Pyrrole as useful photovoltaic sensitizer materials. Thus, DFT study was reported upon three compounds (APS, APC1, APC2). We present materials with low gap (Eg <2eV), exhibiting open circuit voltage (Voc) in the range 0.75–0.85 eV, with favorable absorption properties: Light Harvesting Efficiency (LHE > 0.75) and maximal absorption λmax from 410 nm to 480 nm. In fact, this method constitutes a good approximation to characterize the dye molecules and gives helpful findings for the design of new dyes.
关键词：Dye Sensitized Solar Cells; Photovoltaic properties; π;Conjugated compounds; Time Dependant Density Functional Theory
