Exploring the potential of end-capping acceptor engineering on indolo[3,2-]indole-based small molecules for efficient organic and perovskite solar cells

• Published in: RSC advances Vol. 14; no. 8; pp. 5248 - 5263
• Main Authors: Zahid, Waqar Ali, Ahmad, Muhammad Fiaz, Akram, Waqas, Iftikhar, Rabia, Alsalhi, Sarah A, Abdelmohsen, Shaimaa A. M, Iqbal, Javed
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 07-02-2024
• Subjects: Absorptivity; Charge transfer; Donor materials; Excitons; Perovskites; Photoelectric effect; Photovoltages; Photovoltaic cells; Solar cells
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/d3ra08639a

Photovoltaic (PV) materials, especially organic and perovskite solar cells are effective candidates for meeting the rising global energy demand. Herein, we have designed indolo[3,2-
b
]indole-based six molecules (
IDF1IDF6
) as hole-transporting materials (HTMs) for perovskite solar cells (PSCs) and donor materials for organic solar cells (OSCs). The results demonstrated that
IDF1IDF6
molecules have tight stacking, more negative HOMO levels (5.50 to 5.31 eV), low bandgaps (1.91 to 2.41 eV), high absorption coefficients, large Stokes shifts, high open-circuit photovoltages (1.31 to 1.50 V), and superior solubility with comparable stability compared with the reference (
IDFR
) and
Spiro-OMeTAD
molecules. The high light-harvesting efficiency and low exciton binding energy indicated that
IDF1IDF6
molecules have a higher photocurrent flow ability. The electronic excitation analyses of studied molecules showed that the
IDF1IDF6
molecules show stronger exciton dissociation, low charge coupling, and high intrinsic charge transfer with sharper charge flow than
IDFR
and
Spiro-OMeTAD
. Moreover, the high hole hopping rate, high total amount of charge transfer, and low reorganization energy with comparable charge transfer integral demonstrated that the designed molecules have effective hole transport ability for solar cells. Our remarkable results demonstrated that
IDF1IDF6
are advantageous molecules for the manufacturing of efficient PSCs and OSCs, and may have future commercial applications in the solar industry.
Photovoltaic (PV) materials, especially organic and perovskite solar cells are effective candidates for meeting the rising global energy demand.