Electron Transport Material Research Articles

The impact of ester groups on 1,8-naphthalimide electron transport material in organic solar cells

Recently, 1,8-naphthalimide (NI) molecules have emerged as a new category of organic electron transport materials (ETMs) employed in organic solar cells (OSCs). Among them, NI molecules with a "NI-π-NI" molecular structure commonly exhibit over aggregation in films owing to their planar molecular structures, which is unfavorable for solution-processed film fabrication in OSC devices. In this work, we successfully synthesized a new NI molecule named NDT-2, employing a strategy that incorporates a solubilizing ester group modification to induce twisted molecular planarity, thereby reducing intermolecular over-aggregation and optimizing quality of the film. Interestingly, the NDT-2 modified by ester groups as a π bridge exhibits an enlarged molecular dihedral angle, enhanced alcohol solubility, a smoother film surface morphology, and improved film forming quality. Ultimately, OSCs incorporating NDT-2 as the ETM achieved a notable power conversion efficiency (PCE) of 17.1%. This study introduces a design strategy that utilizes ester functional groups to improve film forming quality of ETM, offering valuable insights for the development of advanced, alcohol-soluble NI molecules as efficient ETMs in OSCs.

Device modelling and numerical analysis of high-efficiency double absorbers solar cells with diverse transport layer materials

Recently, a lot of focus has been placed on cesium lead iodide (CsPbI3) since it is considered a potentially useful inorganic halide perovskite with improved stability. Moreover, another potential absorber material is the mixed chalcogenide CZTSSe, which is abundant on Earth, cheap, environmentally acceptable, and has excellent photovoltaic performance. This research numerically simulated a novel double absorber solar cell structure employing CsPbI3 and CZTSSe absorbers in the active layer in SCAPS-1D. The current study analyses the effects of various electron and hole transport materials, back contact material's work functions, working temperatures, variations in defect concentration, and absorber thickness on the performance of photovoltaic devices. After researching a variety of distinct arrangements of double absorber solar cells, it was realized that the FTO/STO/CsPbI3/CZTSSe/NiO/W cell configuration exhibited the best overall performance with an open circuit voltage (Voc) at 1.0207 V, a short circuit current density (Jsc) at 41.815426 mA/cm2, Fill Factor (FF) at 87.50 %, and a Power Conversion Efficiency (PCE) at 37.35 %. The modeling of the device showed that a thickness of around 1.4 µm for the CZTSSe absorber is optimal. This simulation shows that when the working temperature in the cell and the defect concentration in the absorber increase, the efficiency of the device reduces uniformly, and the device is stable at 300 K temperature. In conclusion, if the material's work function is greater than 5.20 eV, then it is suitable for use as an anode.

Enhanced efficiency and stability of inorganic CsPbBr3 perovskite solar cells based on carbon counter electrode by applying PbTiO3-coated TiO2 nanorod films as scaffold layers

The CsPbBr3 perovskite solar cells (PSCs) based on carbon counter electrode (CCE) are promising because of the advantages including fabrication simplicity and excellent stability, but their power conversion efficiencies (PCE) are low due to interfacial carrier recombination as the direct contact of the CsPbBr3 with electron transport materials (ETM). In this paper, PbTiO3 shells were grown onto TiO2 nanorods to form PbTiO3-coated TiO2 scaffold layer via a two-step method. The presence of PbTiO3 could promote crystallinity of the CsPbBr3 perovskite film and inhibits interface recombination at the CsPbBr3/TiO2 interface. Consequently, the carbon-based CsPbBr3 solar cells with PbTiO3/TiO2 scaffold layer achieves a high PCE of 7.28%, demonstrating an increase by 19.9% compared with the devices based on TiO2 NRs. Moreover, the champion devices exhibited excellent stability in ambient air, with the PCE value remaining at 93% over 28 days.

Sub-Second Long Lifetime Triplet Exciton Reservoir for Highly Efficient and Stable Organic Light-Emitting Diode.

In organic light-emitting diode (OLED), achieving high efficiency requires effective triplet exciton confinement by carrier-transporting materials, which typically have higher triplet energy (ET) than the emitter, leading to poor stability. Here, an electron-transporting material (ETM), whose ET is 0.32 eV lower than that of the emitter is reported. In devices, it surprisingly exhibits strong confinement effect and generates excellent efficiency. Additionally, the device operational lifetime is 4.9 times longer than the device with a standard ETM, 1,3,5-tri(1-phenyl-1H-benzo[d]imidazol-2-yl) phenyl (whose ET 0.36 eV is higher than the emitter). This anomalous finding is ascribed to the exceptionally long triplet state lifetime (≈0.2 s) of the ETM. It is named as long-lifetime triplet exciton reservoir effect. The systematic analysis reveals that the long triplet lifetime of ETM can compensate the requirement for high ET with the help of endothermic energy transfer. Such combination of low ET and long lifetime provides equivalent exciton confinement effect and high molecular stability simultaneously. It offers a novel molecular design paradigm for breaking the dilemma between high efficiency and prolonged operational lifetime in OLEDs.

A materials informatics driven fine-tuning of triazine-based electron-transport layer for organic light-emitting devices

Materials informatics in the development of organic light-emitting diode (OLED) related materials have been performed and exhibited the effectiveness for finding promising compounds with a desired property. However, the molecular structure optimization of the promising compounds through the conventional approach, namely the fine-tuning of molecules, still involves a significant amount of trial and error. This is because it is challenging to endow a single molecule with all the properties required for practical applications. The present work focused on fine-tuning triazine-based electron-transport materials using machine learning (ML) techniques. The prediction models based on localized datasets containing only triazine derivatives showed high prediction accuracy. The descriptors from density functional theory calculations enhanced the prediction of the glass transition temperature. The proposed multistep virtual screening approach extracted the promising triazine derivatives with the coexistence of higher electron mobility and glass transition temperature. Nine selected triazine compounds from 3,670,000 of the initial search space were synthesized and used as the electron transport layer for practical OLED devices. Their observed properties matched the predicted properties, and they enhanced the current efficiency and lifetime of the device. This paper provides a successful model for the ML assisted fine-tuning that effectively accelerates the development of practical materials.

A zinc porphyrin-amidine as a green carbon-based electron transport material for organic-light emitting diodes

Charge injection and transport interlayers based on artificial green carbon materials are imperative for a sustainable future of many classes of optoelectronic devices, including organic light-emitting diodes (OLEDs). Especially, porphyrin derivatives can act as efficient energy and charge funnels mimicking their successful photosynthetic function. Here, we report on the application of a novel green carbon material, in particular, a zinc porphyrin derivative bearing an amidine functional group (referred to as ZnP-amidine), as an electron transport material in fluorescent OLEDs based on a green-yellow co-polymer emitter. ZnP-amidine is processed from environmental friendly solvents without any annealing requirements thus being suitable for low-cost sustainable optoelectronics. It is applies as an ultra-thin interlayer between the aluminum cathode and the emissive layer to enable efficient electron transport and stable performance. This work paves the path towards low-cost green carbon materials inspired by natural processes for organic optoelectronics.

Study of an Efficient and Environmentally Friendly Germanium-Based CsGeI3 Perovskite Structure For Single and Double Solar Cells

This work deals with the simulation and optimization of a single perovskite solar cell based on the lead-free, inorganic perovskite absorber CsGeI3 with a bandgap energy of 1.6 eV. An appropriate simulation model was designed on the basis of the physical properties employed and carefully selected. Firstly, the study demonstrated the role of increasing the bulk defect density of the absorber as well as the interface defect density at the boundaries between the absorber and the carrier transport layers on increasing the photo-generated carrier recombination velocity, causing the collapse of the solar cell performance. The effect of layer thickness on photovoltaic parameters was also investigated. Next, various combinations of ETL and HTL electron and hole transport materials, with different bandgap alignments with the absorber were studied. The performance of the different structures was used to determine the optimum structure for obtaining the best results. An efficiency of 15.9% was obtained with the ETL-SnO2 /CsGeI3/HTL- SrCu2O2 architecture. Finally, the optimized structure was simulated in a 2T-tandem configuration in combination with the 1.3 eV-CsSnI3 based solar sub-cell. It was found that the efficiency could reach 25%. The aim of this work is to develop an efficient, lead-free and stable perovskite cell structure that could replace its hybrid perovskite counterpart and be used as a performing sub-cell in a tandem structure.

Investigation of Eco-friendly Perovskite Solar Cell Employing Niobium Pentoxide as Electron Transport Material using SCAPS-1D

Investigation of Eco-friendly Perovskite Solar Cell Employing Niobium Pentoxide as Electron Transport Material using SCAPS-1D

Small-Molecule Copper Chloride Modulating the Buried Interfaces of Perovskite Solar Cells.

In perovskite solar cells (PSCs), tin dioxide (SnO2) is a highly effective electron transport material. On the other hand, the low intrinsic conductivity of SnO2, the high trap-state density on the surface and bulk of SnO2, and inadequate interface contacts between SnO2 and perovskite significantly impact device performance. Herein, small-molecule copper(II) chloride (CuCl2) is introduced into the SnO2 dispersion, which inhibits the agglomeration of SnO2 colloids and improves the quality of the electron transport layer. Furthermore, the introduction of CuCl2 optimizes the energy-level array between the ETL and perovskite layer (PVK) and passivates the anion/cation defects in SnO2, perovskite, and their interface, realizing the systematic modulation of the photoelectronic properties of the ETLs and PVKs as well as the PVK/ETL. As a result, the CuCl2-opmized PSC exhibits an impressive power conversion efficiency of 23.71%, along with improved stability.

SnO2-Perovskite Interface Engineering Based on Bifacial Passivation via Multifunctional N-(2-Acetamido)-2-aminoethanesulfonic Acid toward Efficient and Stable Solar Cells.

Bifacial passivation on both electron transport materials and perovskite light-absorbing layers as a straightforward technique is used for gaining efficient and stable perovskite solar cells (PSCs). To develop this strategy, organic molecules containing multiple functional groups can maximize the effect of defect suppression. Based on this, we introduce N-(2-acetamido)-2-aminoethanesulfonic acid (ACES) at the interface between tin oxide (SnO2) and perovskite. The synergistic effect of multiple functional groups in ACES, including amino, carbonyl (C═O), and sulfonic acid (S═O) groups, promotes charge extraction of SnO2 and provides an improved energy level alignment for charge transfer. Furthermore, S═O in ACES effectively passivates the defects of uncoordinated Pb2+ in perovskite films, resulting in enhanced crystallinity and decreased nonradiative recombination at the buried interface. The power conversion efficiency (PCE) of related PSCs increases from 20.21% to 22.65% with reduced J-V hysteresis after interface modification with ACES. Notably, upon being stored at a low relative humidity of 40 ± 5% over 2000 h and high relative humidity of 80 ± 5% over 1000 h, the unencapsulated ACES-modified device retains up to 90% and 80% of their initial PCE, respectively. This study deepens defect passivation engineering on the buried interface of perovskites for realizing efficient and stable solar cells.

Unraveling UV Degradation Pathways in Inverted Organic Solar Cells Incorporating A‐DA'D‐A Type Non‐Fullerene Acceptors

AbstractOperational stability is the main obstacle to the industrial applications of organic solar cells (OSCs). In this study, different degradation mechanisms under continuous simulated solar radiation are demonstrated for high‐performance non‐fullerene OSCs based on commonly used electron transport materials, i.e., ZnO and SnO2. The ZnO‐induced decomposition pathways of A‐DA'D‐A type non‐fullerene acceptors (NFAs) under UV illumination are unraveled for the first time and related to N‐dealkylation of pyrrole from the core moiety. In the case of SnO2, poor photo‐stability is primarily ascribed to a high density of trap states, which can be diminished by surface modification to achieve better device stability that is comparable with the stability under LED illumination without UV components. With a thorough understanding of the degradation pathways, this study provides valuable guidelines for designing high‐performance and stable non‐fullerene OSCs.

Unlocking Structurally Nontraditional Naphthyridine-Based Electron-Transporting Materials with C-H Activation-Annulation.

The inherent benefits of C-H activation have given rise to innovative approaches in designing organic optoelectronic molecules that depart from conventional methods. While theoretical calculations have suggested the suitability of the 2,6-naphthyridine scaffold for electron transport materials (ETMs) in organic light-emitting diodes (OLEDs), the existing synthetic methodologies have proven to be insufficient for the construction of multiple arylated and fully aryl-substituted molecules. Herein, we present a solution for the synthesis of 2,6-naphthyridine derivatives, with the rhodium-catalyzed consecutive C-H activation-annulation process of fumaric acid with alkynes standing as the pivotal step within this strategy. The ETMs, purposefully designed and synthesized based on the 2,6-naphthyridine framework, exhibit an impressively high glass-transition temperature (Tg) of 282 °C and high electron mobility (μe), setting a new benchmark for ETMs in OLEDs with a μe exceeding 10-2 cm2 V-1 s-1. These materials prove to be versatile ETM candidates suitable for red, green, and blue phosphorescent OLED devices.

Strengthened Buried Interface via Metal Sulfide Passivation Toward High‐Performance CsPbBr3 Perovskite Solar Cells

Although SnO2 has been widely used as the electron transport material (ETM) of the perovskite solar cells (PSCs), the energy level mismatch at the SnO2/CsPbBr3 buried interface is as high as 1 eV, which is disastrous for the CsPbBr3‐based PSCs. Herein, a buffer layer of metal sulfide (CdS, ZnS) is introduced to solve this problem. The power conversion efficiency (PCE) of CsPbBr3 PSCs has been increased from 8.16% to 9.48% for ZnS‐treated SnO2 (ZnS‐SnO2), and a champion efficiency of 10.61% has been achieved in CdS‐treated SnO2 (CdS‐SnO2) devices. Aside from the reduced energy loss, the mobility of the SnO2 ETM has been greatly enhanced after the metal sulfide treatment. The CdS‐SnO2 devices also enjoy the benefits of reduced defect density and speeded carrier extraction, contributing to an almost 30% performance enhancement. This 10.61% PCE is among the highly efficient CsPbBr3‐based PSCs reported to date. Finally, CdS‐SnO2 devices survive a harsh damp heat test (120 °C with a relative humidity of 50%) for a month with less than 15% efficiency loss, demonstrating the superior stability of our CsPbBr3 PSCs.

Delta-T Flicker Noise Demonstrated with Molecular Junctions.

Electronic flicker noise is recognized as the most abundant noise in electronic conductors, either as an unwanted contribution or as a source of information on electron transport mechanisms and material properties. This noise is typically observed when a voltage difference is applied across a conductor or current is flowing through it. Here, we identify an unknown type of electronic flicker noise that is found when a temperature difference is applied across a nanoscale conductor in the absence of a net charge current or voltage bias. The revealed delta-T flicker noise is demonstrated in molecular junctions and characterized using quantum transport theory. This noise is expected to arise in nanoscale electronic conductors subjected to unintentional temperature gradients, where it can be a performance-limiting factor. On the positive side, delta-T flicker noise can detect temperature differences across a large variety of nanoscale conductors, down to atomic-scale junctions with no special setup requirements.

One-step hydrothermal synthesis of Zr-doped brookite TiO2 nanorods for highly efficient perovskite solar cells

Perovskite solar cells (PSCs) fabricated of TiO2 electron transporting material (ETM) have aroused tremendous attention, but their power conversion efficiency (PCE) needs further improvements. In this study, for the first time, zirconium (Zr)-doped brookite TiO2 nanorods (ZTO) are synthesized by a facile route and subsequently employed as an ETM in PSCs which finally achieves a considerable PCE of 19.42 % by optimizing all operating conditions. Further characterizations have been undertaken to explore in detail the effects of Zr doping on the nature of the perovskite active layer and the photovoltaic performance. As a consequence, the enhanced PCE can be ascribed to the high quality perovskite crystals and a more favorable energy level alignment between the perovskite layer and ZTO mesoporous layer.

Fluorene- and fluorenone-based molecules as electron-transporting SAMs for photovoltaic devices.

New semiconductors containing fluorene or fluorenone central fragments along with phosphonic acid anchoring groups were synthesized and investigated as electron transporting materials for possible application in photovoltaic devices. These derivatives demonstrate good thermal stability and suitable electrochemical properties for effective electron transport from perovskite, Sb2S3 and Sb2Se3 absorber layers. Self-assembled fluorene and fluorenone electron-transporting materials have shown improved substrate wettability, indicating bond formation between monolayer-forming compounds and the ITO, TiO2, Sb2S3, or Sb2Se3 surface. Additionally, investigated materials have compatible energetic band alignment and can passivate perovskite interface defects, which makes them interesting candidates for application in the n-i-p structure perovskite solar cell.

Cross-over from pyrene to acene optical and electronic properties: a theoretical investigation of a series of pyrene derivatives fused with N-, S, and O-containing heterocycles.

Pyrene and acene derivatives are an important source of materials for optoelectronic device applications both as emitters and organic semiconductors. The mobility of major charge carriers is correlated with the coupling constants of the respective major charge carrier as well as the relaxation energies. Herein, we have applied range-separated density functionals for the estimation of said values. A series of five alkylated derivatives of pyrene laterally extended by heteroaromatic or phenyl groups were explored and contrasted to nascent pyrene, alkylated pyrene and tetracene. The ground state geometries along with absorption properties and relaxation energies are presented as well as a discussion of the suitability of the material toward hole and electron transport materials.

Optimized Cu-doping in ZnO electro-spun nanofibers for enhanced photovoltaic performance in perovskite solar cells and photocatalytic dye degradation.

Perovskite solar cells (PSCs) compete with conventional solar cells regarding their low-temperature processing and suitable power conversion efficiency. In PSCs, the electron transport layer (ETL) plays a vital role in charge extraction and avoiding recombination; however, poor charge transport of ETL leads to high internal resistance and associated low fill factors. To successfully resolve this challenge, copper-doped zinc oxide nanofibers as an electron transport layer are prepared with various doping levels of 1, 2, and 3 wt% using the electrospinning sol-gel method. The 3 wt% doping of Cu revealed the optimum performance as an ETL, as it offers an electrically efficient transporting structure. SEM images revealed a randomly oriented distribution of nanofibers with different sizes having mesoporous uniformity. Optical properties of doped nanofibers examined using UV-visible analysis showed an extended light absorption due to heteroatom-doping. Adding Cu into the ZnO leads to enhanced charge mobility across the electron transport material. According to Hall measurements, dopant concentration favors the conductivity and other features essentially required for charge extraction and transport. The solar cell efficiency of ZnO doped with 0%, 1%, 2%, and 3% Cu is 4.94%, 5.97%, 6.89%, and 9.79%, respectively. The antibacterial and photocatalytic activities of the prepared doped and undoped ZnO are also investigated. The better light absorption of Cu-ZnO showed a pronounced improvement in the photocatalytic activity of textile electrodes loaded with doped ZnO. The dye degradation rate reaches 95% in 180 min under visible light. In addition, these textile electrodes showed strong antibacterial activity due to the production of reactive oxygen species under light absorption.

Effect of substrate temperature and oxygen plasma treatment on the properties of magnetron-sputtered CdS for solar cell applications

Cadmium sulfide (CdS) is an n-type semiconductor with excellent electrical conductivity that is widely used as an electron transport material (ETM) in solar cells. At present, numerous methods for preparing CdS thin films have emerged, among which magnetron sputtering (MS) is one of the most commonly used vacuum techniques. For this type of technique, the substrate temperature is one of the key deposition parameters that affects the interfacial properties between the target film and substrate, determining the specific growth habits of the films. Herein, the effect of substrate temperature on the microstructure and electrical properties of magnetron-sputtered CdS (MS-CdS) films was studied and applied for the first time in hydrothermally deposited antimony selenosulfide (Sb<sub>2</sub>(S,Se)<sub>3</sub>) solar cells. Adjusting the substrate temperature not only results in the design of the flat and dense film with enhanced crystallinity but also leads to the formation of an energy level arrangement with a Sb<sub>2</sub>(S,Se)<sub>3</sub> layer that is more favorable for electron transfer. In addition, we developed an oxygen plasma treatment for CdS, reducing the parasitic absorption of the device and resulting in an increase in the short-circuit current density of the solar cell. This study demonstrates the feasibility of MS-CdS in the fabrication of hydrothermal Sb<sub>2</sub>(S,Se)<sub>3</sub> solar cells and provides interface optimization strategies to improve device performance.

Structural modification of fullerene derivates for high-performance inverted perovskite solar cells

This review focuses on the design strategies of fullerenes and their derivatives as electron transport materials in inverted PSCs, and the effects of different application forms on the photovoltaic performance and stability of the devices.