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Density functional theory (DFT), time‐dependent DFT, and Marcus theory were used to probe the optoelectronic and charge‐transport properties of compounds obtained by inserting long‐chain aliphatic alkenes or condensed aromatic rings between the planar quinacridone core and the terminal donor diphenylamine moiety of a reference hole‐transporting material (HTM). Compared to the reference HTM, its newly designed derivatives showed lower‐lying highest occupied molecular orbitals that were well matched in energy with the valence band maximum of a representative perovskite absorber. HTMs obtained via the insertion of condensed aromatic rings showed higher hole mobilities than those obtained via the insertion of aliphatic alkenes. Overall, hole mobility was mainly influenced by the charge‐transfer integral, while other factors, such as the hole reorganization energy, hole hopping rate, and centroid distance, had only minor effects. [ABSTRACT FROM AUTHOR]

In inverted perovskite solar cells (PSCs), high-quality perovskite film grown on hole-transporting material (HTM) with pinhole-free coverage and a large grain size is crucial for high efficiency. Here, we report on the growth of pinhole-free and large grain CH3NH3PbI3 crystals favored by a hydrophobic small molecular HTM, namely, 4,4′-Bis(4-(di-p-toyl)aminostyryl)biphenyl (TPASBP). The hydrophobic surface induced by TPASBP suppressed the density of the perovskite nuclei and heterogeneous nucleation, thus promoting the perovskite to grow into a dense and homogeneous film with a large grain size. The CH3NH3PbI3 deposited on the TPASBP exhibited better crystallization and a lower trap density than that on the hydrophilic surface of indium tin oxide (ITO), resulting in a significant reduction in carrier recombination. Combined with the efficient hole extraction ability of TPASBP, a high efficiency of 18.72% in the inverted PSCs fabricated on TPASBP was achieved. [ABSTRACT FROM AUTHOR]

This paper presents a new type of solar cellwith enhanced optical-current characteristics using an ultra-thin CuIn1−xGaxSe2 hole-transporting material (HTM) layer (<400 nm). The HTM layer was between a bi-layer Mo metal-electrode and a CH3NH3PbI3 (MAPbI3) perovskite active absorbing material. It promoted carrier transportand led to an improved device with good ohmic-contacts. The solar cell was prepared as a bi-layer Mo/CuIn1−xGaxSe2/perovskite/C60/Ag multilayer of nano-structures on an FTO (fluorine-doped tin oxide) glass substrate. The ultra-thin CuIn1−xGaxSe2 HTM layers were annealed at various temperatures of 400, 500, and 600 °C. Scanning electron microscopy studies revealed that the nano-crystal grain size of CuIn1−xGaxSe2 increased with the annealing temperature. The solar cell results show an improved optical power conversion efficiency at ~14.2%. The application of the CuIn1−xGaxSe2 layer with the perovskite absorbing material could be used for designing solar cells with a reduced HTM thickness. The CuIn1−xGaxSe2 HTM has been evidenced to maintain a properopen circuit voltage, short-circuit current density and photovoltaic stability. [ABSTRACT FROM AUTHOR]

In inverted perovskite solar cells (PSCs), high-quality perovskite film grown on hole-transporting material (HTM) with pinhole-free coverage and a large grain size is crucial for high efficiency. Here, we report on the growth of pinhole-free and large grain CH3NH3PbI3 crystals favored by a hydrophobic small molecular HTM, namely, 4,4′-Bis(4-(di-p-toyl)aminostyryl)biphenyl (TPASBP). The hydrophobic surface induced by TPASBP suppressed the density of the perovskite nuclei and heterogeneous nucleation, thus promoting the perovskite to grow into a dense and homogeneous film with a large grain size. The CH3NH3PbI3 deposited on the TPASBP exhibited better crystallization and a lower trap density than that on the hydrophilic surface of indium tin oxide (ITO), resulting in a significant reduction in carrier recombination. Combined with the efficient hole extraction ability of TPASBP, a high efficiency of 18.72% in the inverted PSCs fabricated on TPASBP was achieved.

This paper presents a new type of solar cellwith enhanced optical-current characteristics using an ultra-thin CuIn1−xGaxSe2 hole-transporting material (HTM) layer (3NH3PbI3 (MAPbI3) perovskite active absorbing material. It promoted carrier transportand led to an improved device with good ohmic-contacts. The solar cell was prepared as a bi-layer Mo/CuIn1−xGaxSe2/perovskite/C60/Ag multilayer of nano-structures on an FTO (fluorine-doped tin oxide) glass substrate. The ultra-thin CuIn1−xGaxSe2 HTM layers were annealed at various temperatures of 400, 500, and 600 °C. Scanning electron microscopy studies revealed that the nano-crystal grain size of CuIn1−xGaxSe2 increased with the annealing temperature. The solar cell results show an improved optical power conversion efficiency at ~14.2%. The application of the CuIn1−xGaxSe2 layer with the perovskite absorbing material could be used for designing solar cells with a reduced HTM thickness. The CuIn1−xGaxSe2 HTM has been evidenced to maintain a properopen circuit voltage, short-circuit current density and photovoltaic stability.

Highlights: [•] Electronic structures and photophysical properties of HTM were theoretically investigated. [•] Structural modification of HTMs affects luminescent properties of device. [•] The excellent charge mobility enhances luminescent properties. [•] Triphenylamine is a promising donor group for HTM. [•] The studied compounds are suitable as HTM in electroluminescent device. [Copyright &y& Elsevier]

Abstract: A new class of aryl amine derivatives, which contains phenylnaphthyldiamine core, has been synthesized and examined as a hole-transporting material (HTM) for organic light-emitting diodes (OLEDs). These phenylnaphthyldiamine derivatives possess high radical cation stabilities and high morphologic stabilities relative to their biphenyldiamine analogs. Theoretical experiments and OLED device fabrication were carried out to study their better hole-transporting properties. The electroluminescent devices with the phenylnaphthyldiamine derivatives HTM 2–4 as the hole-transporting layer were more efficient than that with the biphenyldiamine HTM 1. [Copyright &y& Elsevier]

Perovskite is emerging as a novel emitter in solution-processed light-emitting diodes (LEDs). In these LEDs, morphology, especially the grain size of perovskite, plays a key role in determining electroluminescence performance. Several studies have shown that sizes of the perovskite grains can be controlled by the contact angle between the perovskite solution and the substrate. In this work, we found that in the quasi-two-dimensional (2D) system, the perovskite grain size can be substantially refined when there are hydrogen bonding between the perovskite's organic spacer and the substrates. In fact, for quasi-2D perovskite, with the presence of such hydrogen bond, its effects on the perovskite grain size overshadow the contact angle's effect. We demonstrated that perovskite with refined grains can form amine- or carbazole-based polymers which can form N···H hydrogen bonding with the perovskite's organic spacer. Using these polymers as hole-transporting layers on poly(3,4-ethylenedioxythiophene):polystyrene sulfonate, external quantum efficiency of CsPbBr 3 -based LEDs can be enhanced from 1.5 to 10.0% without passivation treatment. This work suggests that bonding between perovskite precursors and the substrate can have significant influence on the morphology of the final perovskite grains and their optoelectronic performance.

In inverted perovskite solar cells (PSCs), high-quality perovskite film grown on hole-transporting material (HTM) with pinhole-free coverage and a large grain size is crucial for high efficiency. Here, we report on the growth of pinhole-free and large grain CH 3 NH 3 PbI 3 crystals favored by a hydrophobic small molecular HTM, namely, 4,4'-Bis(4-(di-p-toyl)aminostyryl)biphenyl (TPASBP). The hydrophobic surface induced by TPASBP suppressed the density of the perovskite nuclei and heterogeneous nucleation, thus promoting the perovskite to grow into a dense and homogeneous film with a large grain size. The CH 3 NH 3 PbI 3 deposited on the TPASBP exhibited better crystallization and a lower trap density than that on the hydrophilic surface of indium tin oxide (ITO), resulting in a significant reduction in carrier recombination. Combined with the efficient hole extraction ability of TPASBP, a high efficiency of 18.72% in the inverted PSCs fabricated on TPASBP was achieved., Competing Interests: The authors declare no conflict of interest.