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Developing efficient and stable organic photovoltaics (OPVs) is crucial for the technology's commercial success.

The wettability issue associated with the Me-4PACz hole-selective monolayer is solved by the introduction of the second component to the precursor solution. This results in a similar performance while simultaneously significantly improving the yield of the devices.

Fluorene-based hole transport materials (HTMs) with terminating thiophene units are explored, for the first time, for antimony sulfide (Sb2S3) solar cells. These HTMs possess largely simplified synthesis processes and high yields compared to the conventional expensive hole conductors making them reasonably economical. The thiophene unit-linked HTMs have been successfully demonstrated in ultrasonic spray-deposited Sb2S3 solar cells resulting in efficiencies in the range of 4.7-4.9% with an average visible transmittance (AVT) of 30-33% (400-800 nm) for the cell stack without metal contact, while the cells fabricated using conventional P3HT have yielded an efficiency of 4.7% with an AVT of 26%. The study puts forward cost-effective and transparent HTMs that avoid a post-coating activation at elevated temperatures like P3HT, devoid of parasitic absorption losses in the visible region and are demonstrated to be well aligned for the band edges of Sb2S3 thereby ascertaining their suitability for Sb2S3 solar cells and are potential candidates for semitransparent applications.

Self-assembled monolayers (SAMs) based on Br-2PACz ([2-(3,6-dibromo-9H-carbazol-9-yl)ethyl]phosphonic acid) 2PACz ([2-(9H-Carbazol-9-yl)ethyl]phosphonic acid) and MeO-2PACz ([2-(3,6-dimethoxy-9H-carbazol-9-yl)ethyl]phosphonic acid) molecules were investigated as hole-extracting interlayers in organic photovoltaics (OPVs). The highest occupied molecular orbital (HOMO) energies of these SAMs were measured at -6.01 and -5.30 eV for Br-2PACz and MeO-2PACz, respectively, and found to induce significant changes in the work function (WF) of indium-tin-oxide (ITO) electrodes upon chemical functionalization. OPV cells based on PM6 (poly[(2,6-(4,8-bis(5-(2-ethylhexyl-3-fluoro)thiophen-2-yl)-benzo[1,2-b:4,5-b']dithiophene))-alt-(5,5-(1',3'-di-2-thienyl-5',7'-bis(2-ethylhexyl)benzo[1',2'-c:4',5'-c']dithiophene-4,8-dione)]) : BTP-eC9 : PC71 BM ([6,6]-phenyl-C71-butyric acid methyl ester) using ITO/Br-2PACz anodes exhibited a maximum power conversion efficiency (PCE) of 18.4 %, outperforming devices with ITO/MeO-2PACz (14.5 %) and ITO/poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT : PSS) (17.5 %). The higher PCE was found to originate from the much higher WF of ITO/Br-2PACz (-5.81 eV) compared to ITO/MeO-2PACz (4.58 eV) and ITO/PEDOT : PSS (4.9 eV), resulting in lower interface resistance, improved hole transport/extraction, lower trap-assisted recombination, and longer carrier lifetimes. Importantly, the ITO/Br-2PACz electrode was chemically stable, and after removal of the SAM it could be recycled and reused to construct fresh OPVs with equally impressive performance.

We demonstrate a monolithic perovskite CIGS tandem solar cell with a certified power conversion efficiency PCE of 24.2 . The tandem solar cell still exhibits photocurrent mismatch between the subcells; thus optical simulations are used to determine the optimal device stack. Results reveal a high optical potential with the optimized device reaching a short circuit current density of 19.9 mA cm 2 and 32 PCE based on semiempirical material properties. To evaluate its energy yield, we first determine the CIGS temperature coefficient, which is at amp; 8722;0.38 K 1 notably higher than the one from the perovskite subcell amp; 8722;0.22 K 1 , favoring perovskite in the field operation at elevated cell temperatures. Both single junction cells, however, are significantly outperformed by the combined tandem device. The enhancement in energy output is more than 50 in the case of CIGS single junction device. The results demonstrate the high potential of perovskite CIGS tandem solar cells, for which we describe optical guidelines toward 30 PCE

Summary Identification of electronic processes at buried interfaces of charge-selective contacts is crucial for photovoltaic and photocatalysis research. Here, transient surface photovoltage (SPV) is used to study the passivation of different hole-selective carbazole-based SAMs. It is shown that transient SPV and transient photoluminescence provide complementary information on charge transfer kinetics and trapping/de-trapping mechanisms, and that trap-assisted non-radiative recombination losses originate from electron trapping at the SAM-modified ITO/perovskite interface. The hole transfer rates and the density of interface electron traps, obtained by fitting SPV transients with a minimalistic kinetic model, depended strongly on the SAM's chemical structure, and densities of interface traps as low as 109 cm−2, on par with highly passivated c-Si surfaces, were reached for Me-4PACz, previously used in record perovskite/silicon tandem solar cells. The extracted hole transfer rate constants and interface trap densities correlated well with the corresponding fill factors and open-circuit voltages of high-efficiency solar cells.

“Ternary blending” and “random terpolymerization” strategies have both proven effective for enhancing the performance of organic solar cells (OSCs). However, reports on the combination of the two strategies remain rare. Here, a terpolymer PM6-Si30 was constructed by inserting chlorine and alkylsilyl-substituted benzodithiophene (BDT) unit (0.3 equivalent) into the state-of-the-art polymer PM6. The terpolymer exhibits deep highest-occupied-molecular-orbital and good miscibility with both PM6 and BTP-eC9 and enables its use as a third component into PM6:PM6-Si30:BTP-eC9 bulk-heterojunction for OSCs. The resulting cells exhibit maximum power conversion efficiency (PCE) of 18.27%, which is higher than that obtained for the optimized control binary PM6:C9-based OSC (17.38%). The enhanced performance of the PM6:PM6-Si30:BTP-eC9 cells is attributed to improved charge transport, favorable molecular arrangement, reduced energy loss and suppressed bimolecular recombination. The work demonstrates the potential of random terpolymer as a third component in OSCs and highlights a new strategy for the construction of a ternary system with improved photovoltaic performance.

Efficiency from hole-selective contacts Perovskite/silicon tandem solar cells must stabilize a perovskite material with a wide bandgap and also maintain efficient charge carrier transport. Al-Ashouri et al. stabilized a perovskite with a 1.68–electron volt bandgap with a self-assembled monolayer that acted as an efficient hole-selective contact that minimizes nonradiative carrier recombination. In air without encapsulation, a tandem silicon cell retained 95% of its initial power conversion efficiency of 29% after 300 hours of operation. Science , this issue p. 1300

In this work, for the first time, reactive radical-cation species present in hole-transporting materials were shown to react with tert-butylpyridine additive, routinely used in hole transporting layer composition. As a result, new pyridinated products were isolated and characterized by NMR and MS analysis. Additionally, their optical and photophysical properties (i.e., solid-state ionization potentials (Ip), cyclic voltammetry (CV), UV/vis characteristics, and conductivities) were determined. Formation of the pyridinated products was confirmed in the aged perovskite solar cells by means of mass spectrometry, and shown to have negative influence on the overall device performance. We believe that these findings will help improve the stability of perovskite devices by either molecular engineering of hole-transporting materials or utilization of less-reactive or sterically hindered pyridine derivatives.

Three Troger's base scaffold-based metal-free sensitizers TD1, TD2 and TD3 with triphenylamine donor and rhodanine-3-acetic acid as an acceptor/anchoring group were designed and synthesized for dye-sensitized solar cells. The sensitizer series was designed to investigate the influence of the poly[n]enic (from n = 0 to 2) backbones and their anchoring effect in DSSCs. Optical, electrochemical and photovoltaic properties were compared with analogues dyes D1-D3 possessing one anchoring group. It has been proven that the extended polymethine chains ensure flexibility of these units and inspire the interaction between two chromophores promoting aggregate formation in these Troger's base-based dyes.

Perovskite solar cells are considered a promising technology for solar-energy conversion, with power conversion efficiencies currently exceeding 20 %. In most of the reported devices, Spiro-OMeTAD is used for positive-charge extraction and transport layer. Although a number of alternative hole-transporting materials with different aromatic or heteroaromatic fragments have already been synthesized, a cheap and well-performing hole-transporting material is still in high demand. In this work, a two-step synthesis of a carbazole-based hole-transporting material is presented. Synthesized compounds exhibited amorphous nature, good solubility and thermal stability. The perovskite solar cells employing the newly synthesized material generated a power conversion efficiency of 16.5 % which is slightly lower than that obtained with Spiro-OMeTAD (17.5 %). The low-cost synthesis and high performance makes our hole-transport material promising for applications in perovskite-based optoelectronic devices.

A simple carbazole-based conjugated enamine V950 was synthesized, fully characterized and incorporated into a perovskite solar cell, which displayed high power conversion efficiency close to 18%. The investigated hole transporting material was synthesized via an extremely simple route (one step, no expensive catalysts, no column chromatography or sublimation purification) from commercially available and relatively inexpensive starting reagents, resulting in more than one order of magnitude lower cost of the final product compared to the commercial 2,2′,7,7′-tetrakis(N,N-di-p-methoxy-phenylamine)-9-9′-spirobifluorene (spiro-OMeTAD). This material promises to be a viable p-type organic charge conductor to be employed in the scale-up and manufacturing of perovskite solar modules.

One of the obstacles to the commercialization of perovskite solar cells (PSCs) is the high price and morphological instability of the most common hole-transporting material (HTM) Spiro-OMeTAD. Herein, a novel HTM, termed V1160, based on four N,N '-bis(3-methylphenyl)-N,N '-diphenylbenzidine (TPD)-type fragments, fused by a Troger's base core, is synthesized and successfully applied in PSCs. Investigation of the optical, thermal, and photoelectrical properties shows that V1160 is a suitable candidate for application as an HTM in PSCs. A promising power conversion efficiency (PCE) of over 18% is demonstrated, which is only slightly lower than that of Spiro-OMeTAD. Moreover, V1160-based devices exhibit improved performances in dopant-free configurations and superior stability. Favorable morphological properties in combination with a simple synthesis make V1160 and related materials promising for HTM applications.

The rapid rise of perovskite solar cells (PSCs) is increasingly limited by the available charge-selective contacts. This work introduces two new hole-selective contacts for p–i–n PSCs that outperform all typical p-contacts in versatility, scalability and PSC power-conversion efficiency (PCE). The molecules are based on carbazole bodies with phosphonic acid anchoring groups and can form self-assembled monolayers (SAMs) on various oxides. Besides minimal material consumption and parasitic absorption, the self-assembly process enables conformal coverage of arbitrarily formed oxide surfaces with simple process control. The SAMs are designed to create an energetically aligned interface to the perovskite absorber without non-radiative losses. For three different perovskite compositions, one of which is prepared by co-evaporation, we show dopant-, additive- and interlayer-free PSCs with stabilized PCEs of up to 21.1%. Further, the conformal coverage allows to realize a monolithic CIGSe/perovskite tandem solar cell with as-deposited, rough CIGSe surface and certified efficiency of 23.26% on an active area of 1 cm2. The simplicity and diverse substrate compatibility of the SAMs might help to further progress perovskite photovoltaics towards a low-cost, widely adopted solar technology.

The search for new classes of hole transporting materials (HTMs) is a very important task on the way towards commercialization of perovskite solar cells (PSCs). In this work, the synthesis and performance in PSCs of new enamine-based HTMs are presented. The synthesis scheme is very short, consisting of only one step, starting from commercially available aromatic amines. Moreover, the reaction does not require metal catalysts and is based on condensation chemistry with water as a by-product. It was shown that PSCs with such materials reach high power conversion efficiencies (PCE), with the highest PCE of 19% achieved for the V1021-based device. This work establishes enamines as a very promising class of materials for application in PSCs.

The development of the simple synthesis schemes of organic semiconductors can have an important contribution to the advancement of related technologies. In particular, one of the fields where the high price of the hole amp; 8208;transporting materials may become an obstacle toward successful commercialization is perovskite solar cells. Herein, enamine amp; 8208;based materials that are capable of undergoing cross amp; 8208;linking due to the presence of two vinyl groups are synthesized. It is shown that new compounds can be thermally polymerized, making the films resistant to organic solvents. This can allow the use of a wet amp; 8208;coating process for the deposition of the perovskite absorber film, without the need for orthogonal solvents. Cross amp; 8208;linked films are used in perovskite solar cells, and, upon optimization of the film thickness, the highest power conversion efficiency of 18.1 is demonstrated

Fast and simple synthesis of hole transporting materials inspired by “click-chemistry” was performed. By employing hydrazone chromophores, high hole drift mobility (up to 0.0013 cm2 V−1 s−1) and controllable morphology was achieved.

Novel nonspiro, fluorene-based, small-molecule hole transporting materials (HTMs) V1050 and V1061 are designed and synthesized using a facile three-step synthetic route. The synthesized compounds exhibit amorphous nature with a high glass transition temperature, a good solubility, and decent thermal stability. The planar perovskite solar cells (PSCs) employing V1050 generated an excellent power conversion efficiency of 18.3%, which is comparable to 18.9% obtained with the state-of-the-art Spiro-OMeTAD. Importantly, the devices based on V1050 and V1061 show better stability compared to devices based on Spiro-OMeTAD when aged without any encapsulation under uncontrolled humidity conditions (relative humidity around 60%) in the dark and under continuous full sun illumination. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Metal‐halide perovskites offer great potential to realize low‐cost and flexible next‐generation solar cells. Low‐temperature‐processed organic hole‐transporting layers play an important role in advancing device efficiencies and stabilities. Inexpensive and stable hole‐transporting materials (HTMs) are highly desirable toward the scaling up of perovskite solar cells (PSCs). Here, a new group of aniline‐based enamine HTMs obtained via a one‐step synthesis procedure is reported, without using a transition metal catalyst, from very common and inexpensive aniline precursors. This results in a material cost reduction to less than 1/5 of that for the archetypal spiro‐OMeTAD. PSCs using an enamine V1091 HTM exhibit a champion power conversion efficiency of over 20%. Importantly, the unsealed devices with V1091 retain 96% of their original efficiency after storage in ambient air, with a relative humidity of 45% for over 800 h, while the devices fabricated using spiro‐OMeTAD dropped down to 42% of their original efficiency after aging. Additionally, these materials can be processed via both solution and vacuum processes, which is believed to open up new possibilities for interlayers used in large‐area all perovskite tandem cells, as well as many other optoelectronic device applications.

The small-molecule-based hole-transporting material methoxydiphenylamine-substituted carbazole was synthesized and incorporated into a CH3NH3PbI3 perovskite solar cell, which displayed a power conversion efficiency of 16.91 %, the second highest conversion efficiency after that of Spiro-OMeTAD. The investigated hole-transporting material was synthesized in two steps from commercially available and relatively inexpensive starting reagents. Various electro-optical measurements (UV/Vis, IV, thin-film conductivity, hole mobility, DSC, TGA, ionization potential) have been carried out to characterize the new hole-transporting material.

Wir prasentieren einen neuen organischen Lochleiter basierend auf der Struktur von Methoxydiphenylamin-substituiertem Carbazol, der sehr gute Wirkungsgrade (bis zu 16.91 %) in CH3NH3PbI3-Perowskitsolarzellen aufweist. Fur ein kleines Molekul ist dies, gleich nach dem gangigen Lochleiter Spiro-OMETAD, der bisher hochste gemessene Wirkungsgrad. Anders als bei Spiro-OMETAD ist die Synthese dieses Lochleiters (V886) unkompliziert, weil zweistufig und aufbauend auf relativ billigen kommerziell verfugbaren Edukten. Das Molekul wurde durch verschiedene elektrooptische Messungen (UV/Vis, IV, Dunnschicht-Leitfahigkeit, Lochbeweglichkeit, DSC, TGA und Ionisierungspotential) charakterisiert.

Proton-coupled electron transfer (PCET) processes are elementary chemical reactions involved in a broad range of radical and redox reactions. Elucidating fundamental PCET reaction mechanisms are thus of central importance for chemical and biochemical research. Here we use quantum chemical density functional theory (DFT), time-dependent density functional theory (TDDFT), and the algebraic diagrammatic-construction through second-order (ADC(2)) to study the mechanism, thermodynamic driving force effects, and reaction barriers of both ground state proton transfer (pT) and photoinduced proton-coupled electron transfer (PCET) between nitrosylated phenyl-phenol compounds and hydrogen-bonded t-butylamine as an external base. We show that the obtained reaction barriers for the ground state pT reactions depend linearly on the thermodynamic driving force, with a Brønsted slope of 1 or 0. Photoexcitation leads to a PCET reaction, for which we find that the excited state reaction barrier depends on the thermodynamic driving force with a Brønsted slope of 1/2. To support the mechanistic picture arising from the static potential energy surfaces, we perform additional molecular dynamics simulations on the excited state energy surface, in which we observe a spontaneous PCET between the donor and the acceptor groups. Our findings suggest that a Brønsted analysis may distinguish the ground state pT and excited state PCET processes.

The unprecedented emergence of perovskite based solar cells PSCs has been accompanied by an intensive search of suitable materials for charge selective contacts. For the first time a hole transporting self assembled monolayer SAM as the dopant free hole selective contact in p i n PSCs is used and a power conversion efficiency of up to 17.8 with average fill factor close to 80 and undetectable parasitic absorption is demonstrated. SAM formation is achieved by simply immersing the substrate into a solution of a novel mole cule V1036 that binds to the indium tin oxide surface due to its phosphonic anchoring group. The SAM and its modifications are further characterized by Fourier transform infrared and vibrational sum frequency generation spectroscopy. In addition, photoelectron spectroscopy in air is used for measuring the ionization potential of the studied SAMs. This novel approach is also suitable for achieving a conformal coverage of large area and or tex tured substrates with minimal material consumption and can potentially be extended to serve as a model system for substrate based perovskite nucleation and passivation control. Further gains in efficiency can be expected upon SAM optimization by means of molecular and compositional engineering

New Spiro-OMeTAD analogues and the simpler “half” structures with the terminated methoxyphenyl and/or carbazolyl chromophores are successfully synthesized under Hartwig–Buchwald amination conditions using commercially available starting materials. New fluorene-based hole-transporting materials combined with suitable ionization energies properly align with the valence band of the perovskite absorber. Additionally, these compounds are amorphous, which is an advantage for the formation of homogenous films, as well as eliminate the possibility for films to crystallize during operation of the devices. The most efficient perovskite solar cells devices contain carbazolyl-terminated Spiro-OMeTAD analogue V1267 and reach a power conversion efficiency of 18.3%, along with a short-circuit current density, open-circuit voltage, and fill factor of 23.41 mA cm−2, 1.06 V, and 74.0%, respectively. Moreover, “half” structures with methoxyphenyl/carbazolyl fragments show excellent long-term stability and outperform Spiro-OMeTAD and, therefore, hold a great prospect for practical wide-scale applications in optoelectronic devices.

Simplifying the manufacturing processes of renewable energy technologies is crucial to lowering the barriers to commercialization. In this context, to improve the manufacturability of perovskite solar cells (PSCs), we have developed a one-step solution-coating procedure in which the hole-selective contact and perovskite light absorber spontaneously form, resulting in efficient inverted PSCs. We observed that phosphonic or carboxylic acids, incorporated into perovskite precursor solutions, self-assemble on the indium tin oxide substrate during perovskite film processing. They form a robust self-assembled monolayer as an excellent hole-selective contact while the perovskite crystallizes. Our approach solves wettability issues and simplifies device fabrication, advancing the manufacturability of PSCs. Our PSC devices with positive-intrinsic-negative (p-i-n) geometry show a power conversion efficiency of 24.5% and retain >90% of their initial efficiency after 1,200 h of operating at the maximum power point under continuous illumination. The approach shows good generality as it is compatible with different self-assembled monolayer molecular systems, perovskites, solvents and processing methods., Improving the manufacturability of perovskite solar cells is key to their deployment. Zheng et al. report a one-step deposition of the hole-selective and absorber layers that addresses wettability issues and simplifies the fabrication process.