Dithieno azepine-based hole-transporting materials to enhance photovoltaic properties of perovskite solar cells (PSCs)

• Published in: Colloids and surfaces. A, Physicochemical and engineering aspects Physicochemical and engineering aspects, 2024-06, Vol.691, p.133882, Article 133882
• Main Authors: Sial, Mahrukh, Zahid, Waqar Ali, Khalid, Urooj, Imtiaz, Aamna, Somaily, H.H., Hossain, Ismail, Ans, Muhammad, Sabir, Muhammad Zohaib, Iqbal, Javed
• Format: Article
• Language: English
• Subjects: Acceptors; Azepine; DFT calculation; Hole mobility; Hole-transporting materials; Perovskite solar cells; Photovoltaic cells; Triphenylamine
• ISSN: 0927-7757; 1873-4359
• DOI: 10.1016/j.colsurfa.2024.133882

Computational investigations on the optical and photoelectric properties of hole-transporting materials (HTMs) are an effective approach to identifying the future HTMs for efficient perovskite solar cells (PSCs). Herein, dithieno azepine-based five hole-transporting materials (DTAP1, DTAP2, DTAP3, DTAP4, and DTAP5) are designed by end-capped acceptors using thiophene linker via density functional theory (DFT) approaches. The newly designed molecules exhibited deeper HOMO levels (EHOMO = −5.07 eV to −4.99 eV) with lower energy gaps (Eg = 1.82 eV to 2.36 eV) than the reference MPA-BTTI molecule (EHOMO= −4.80 eV, Eg= 2.57 eV) which enhance their charge transport behavior. The designed molecules have shown superior dipole moments (8.36 D to 19.98 D) with deeper solvation energy (-27.61 kcal/mol to −20.08 kcal/mol) revealing their astounding solubility, which makes them ideal for the manufacturing of multilayer films. The results of hole transfer integral (0.22 eV to 0.32 eV) and hole transfer rate (2.38 × 1015 s−1 to 4.35 × 1015 s−1) demonstrated that designed molecules have superior hole mobility than the MPA-BTTI HTM. The designed hole-transporting materials (HTMs) possess higher open-circuit voltage (1.14 V to 1.22 V) than the MPA-BTTI (0.95 V). Overall, dithieno azepine-based HTMs enhance the photoelectric properties of PSCs and will build on ideas about the uses, applications, effectiveness, and improved performance of dithieno azepine-based HTMs in PVCs. [Display omitted] •Designing of dithieno azepine-based HTMs that exhibit substantial optoelectronic performance.•All HTMs manifested deeper HOMO energy levels with lower energy gaps than reference molecule.•The HTMs exhibit superior hole mobilities compared to the benchmark Spiro-OMeTAD.