Influence of Different Molecular Design Strategies on Photovoltaic Properties of a Series of Triphenylamine-Based Organic Dyes for Dye-Sensitized Solar Cells: Insights from Theoretical Investigations

• DOI: 10.1021/acs.jpcc.0c04119
• Publication Date: 2020-06-25T18:50:14Z
• Authors: Panpan Heng; Beibei An; Hehe Ren; Yuhang Hu; Xugeng Guo; Lemin Mao; Li Wang; Jinglai Zhang
• Keywords: Triphenylamine; Acceptor

Dye-sensitized solar cells (DSSCs) are deemed to show tremendous potential in clean, efficient, and inexpensive solar-energy technology, precise presentation on the solar-to-electricity nature of photosensitizers DSSCs may be a feasible strategy for developing highly efficiency stable cell devices. In this contribution, we have investigated several triphenylamine-based D–A−π–A by adopting different molecular design strategies such as exchange auxiliary acceptor π-spacer positions, introduction new or units. Their photoelectric parameters been estimated sophisticated first-principles computations coupled with reliable theoretical models. It is found that resulting dye switching position π-bridge obtains higher power conversion 12.94%, comparison its parent analogue exhibiting lower 7.42%. The involvement more π-conjugated induces slight increase thus corresponding showing an 8.60%. Most importantly, featuring thieno[3,2-b]thiophene π-linker portion demonstrates best photoelectronic performance 16.49% among all studied dyes. Therefore, inclusion group enhancing photovoltaic properties organic systems.