Enhancement of Efficiency of Perovskite Solar Cells with Hole-Selective Layers of Rationally Designed Thiazolo[5,4-]thiazole Derivatives

Overview

Journal ACS Appl Mater Interfaces

Publisher American Chemical Society

Specialties Biomedical Engineering
Biotechnology

Date 2024 May 29

PMID 38808540

Authors

Asta Dabuliene

Zhong-En Shi

Karolis Leitonas

Chien-Yu Lung

Dmytro Volyniuk

Khushdeep Kaur

Vitaly Matulis

Dmitry Lyakhov

Dominik Michels

Chih-Ping Chen

Juozas Vidas Grazulevicius

Affiliations

Soon will be listed here.

Abstract

We introduce thiazolo[5,4-]thiazole (TT)-based derivatives featuring carbazole, phenothiazine, or triphenylamine donor units as hole-selective materials to enhance the performance of wide-bandgap perovskite solar cells (PSCs). The optoelectronic properties of the materials underwent thorough evaluation and were substantially fine-tuned through deliberate molecular design. Time-of-flight hole mobility TTs ranged from 4.33 × 10 to 1.63 × 10 cm V s (at an electric field of 1.6 × 10 V cm). Their ionization potentials ranged from -4.93 to -5.59 eV. Using density functional theory (DFT) calculations, it has been demonstrated that S0 → S1 transitions in TTs with carbazolyl or -butyl-phenothiazinyl substituents are characterized by local excitation (LE). Mixed intramolecular charge transfer (ICT) and LE occurred for compounds containing -butyl carbazolyl-, dimethoxy carbazolyl-, or alkoxy-substituted triphenylamino donor moieties. The selected derivatives of TT were used for the preparation of hole-selective layers (HSL) in PSC with the structure of glass/ITO/HSLs/CsFAPb(IBr)/PEAI/PCBM/BCP/Ag. The alkoxy-substituted triphenylamino containing TT () has been demonstrated to be an effective material for HSL. Its layer also functioned well as an interlayer, improving the surface of control HSL_2PACz (i.e., reducing the surface energy of 2PACz from 66.9 to 52.4 mN m), thus enabling precise control over perovskite growth energy level alignment and carrier extraction/transportation at the hole-selecting contact of PSCs. 2PACz/based devices showed an optimized performance of 19.1 and 37.0% under 1-sun and 3000 K LED (1000 lx) illuminations, respectively. These values represent improvements over those achieved by bare 2PACz-based devices, which attained efficiencies of 17.4 and 32.2%, respectively. These findings highlight the promising potential of TTs for the enhancement of the efficiencies of PSCs.

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