Small-molecule Organic Materials Research Articles

Small-molecule organic electrode materials on carbon-coated aluminum foil for high-performance sodium-ion batteries

Organic molecular electrode materials are promising candidates in batteries. However, direct application of small molecule materials usually suffers from drastic capacity decay and inefficient utilization of active materials because of their high solubility in organic electrolytes and low electrical conductivity. Herein, a simple strategy is found to address the above issues through coating the small-molecule organic materials on a commercialized carbon-coated aluminum foil (CCAF) as the enhanced electrode. Both the experimental and calculation results confirm that the relatively rough carbon coating on the aluminum foil not only exhibits superior adsorption capacity of small-molecule organic electrode materials with a tight contact interface but also provides continuous electronic conduction channels for the facilitated charge transfer and accelerated reaction kinetics. In addition, the carbon coating also inhibits Al corrosion in electrochemical process. As a result, by using the tetrahydroxy quinone-fused aza-phenazine (THQAP) molecule as an example, the THQAP-CCAF electrode exhibits an excellent rate performance with a high capacity of 220 and 180 mAh g−1 at 0.1 and 2 A/g, respectively, and also a remarkable cyclability with a capacity retention of 77.3% even after 1700 cycles in sodium-ion batteries. These performances are much more superior than that of batteries with the THQAP on bare aluminum foil (THQAP-AF). This work provides a substantial step in the practical application of the small-molecule organic electrode materials for future sustainable batteries.

A facile route to unlock the high capacity of molecular organic cathode for aqueous zinc-ion battery

The small-molecule organic materials have become promising candidates for aqueous zinc-ion batteries (AZIBs). However, the capacity output of these molecular organic cathodes still remains far from their theoretical values. Herein, we present a facile route by integrating a small amount of porous carbon (ketjen black, KB) into phenazine (PNZ) organic cathode by a facile route, which significantly improves the specific capacity for aqueous zinc-ion storage. Specifically, the PNZ/KB based battery delivers a high specific capacity of 179 mAh g−1 at 50 mA g−1 and still remains a high-rate capacity of 81 mAh g−1 at 1000 mA g−1. Additionally, the battery demonstrates stable cycling performance, retaining 70.6% of the initial capacity after 1000 charge-discharge cycles at 500 mA g−1. The spectroscopic analyses show that the zinc-ion coordination process of PNZ/KB cathode is highly reversible. The good performance of PNZ/KB cathode is ascribed to the unique branched chain shape of KB, which can give full access to active material of PNZ and generate more conductive paths for zinc-ion. The theoretical computation demonstrates that the intermolecular coordination between zinc-ion and PNZ molecule is more stable than that through the intramolecular interaction. This work provides a facile and effective strategy to boost the high capacity of organic cathode materials for aqueous zinc-ion batteries.

Changing Cinnamaldehyde Skeleton Achieves Antibacterial Nanoswitch.

Changeable substituent groups of organic molecules can provide an opportunity to clarify the antibacterial mechanism of organic molecules by tuning the electron cloud density of their skeleton. However, understanding the antibacterial mechanism of organic molecules is challenging. Herein, we reported a molecular view strategy for clarifying the antibacterial switch mechanism by tuning electron cloud density of cinnamaldehyde molecule skeleton. The cinnamaldehyde and its derivatives were self-assembled into nanosheets with excellent water solubility, respectively. The experimental results show that α-bromocinnamaldehyde (BCA) nanosheets exhibits unprecedented antibacterial activity, but there is no antibacterial activity for α-methylcinnamaldehyde nanosheets. Therefore, the BCA nanosheets and α-methylcinnamaldehyde nanosheets achieve an antibacterial switch. Theoretical calculations further confirmed that the electron-withdrawing substituent of the bromine atom leads to a lower electron cloud density of the aldehyde group than that of the electron-donor substituent of the methyl group at the α-position of the cinnamaldehyde skeleton, which is a key point in elucidating the antimicrobial switch mechanism. The excellent biocompatibility of BCA nanosheets was confirmed by CCK-8. The mouse wound infection model, H&E staining, and the crawling ability of drosophila larvae show that as-prepared BCA nanosheets are safe and promising for wound healing. This study provides a new strategy for the synthesis of low-cost organic nanomaterials with good biocompatibility. It is expected to expand the application of natural organic small molecule materials in antimicrobial agents.

High-Performance All-Small-Molecule Organic Solar Cells Fabricated via Halogen-Free Preparation Process.

Small-molecule organic photovoltaic materials attract more attention attributing to their precisely defined structure, ease of synthesis, and reduced batch-to-batch variations. The majority of all-small-molecule organic solar cells (ASM-OSCs) have traditionally relied on halogenated solvents for dissolving photovoltaic materials as well as used for the additives or solvent vapor annealing. However, these halogen-based processes pose risks to the environment and human health, potentially impeding future commercial production. Herein, we conducted an investigation into the impact of various nonhalogen solvents on the performance of the devices. By selecting the high boiling point solvent toluene, we achieved a desirable phase separation and stable morphology characterized by fibrous crystals within the blend film. Consequently, the power conversion efficiencies of 14.4 and 11.7% were obtained from H31:Y6-based small-area (0.04 cm2) and large-area (1 cm2) devices with steady performance, respectively. This study successfully demonstrated the fabrication of ASM-OSCs without employing halogenated solvent processes, thus offering promising prospects for the commercial production of ASM-OSCs.

Application of Buffer Layer to Improve the Efficiency of Organic Solar Cells

Organic solar cells (OSCs) are widely studied for their advantages such as simple production, low cost, good flexibility, and large‐area printing. The buffer layer between electrodes and the photoactive layer has a significant impact on the efficiency and stability of OSCs. In order to lower the energy barrier height at the interface, provide an Ohmic contact with lower series resistance, and increase the charge collection efficiency of the corresponding electrodes for either holes or electrons, suitable electrode buffer materials can be chosen. The selection of electrode buffer layer has an important effect on the photoelectric conversion efficiency. Therefore, the study of buffer layer characteristics has certain guiding significance for the improvement of device structure and performance optimization. At present, the buffer layer materials used in OSCs are mainly organic polymer materials, organic small molecule materials, metal fluoride, metal oxides, and so on. Herein, the structure and working principle of OSCs are introduced first. Then, the properties and function of buffer layer in OSCs are summarized and discussed. Finally, the application of common buffer layer materials in OSCs is summarized, and how to improve the performance of the device is described.

Small-molecule organic electrode materials for rechargeable batteries

Small-molecule organic electrode materials for rechargeable batteries

The Introduction of Different Types of OLEDs

As display technology advances, organic light emitting diodes (OLEDs) have attracted a lot of attention worldwide due to their light weight, flexibility, wide viewing angle, etc. This paper briefly introduces the history and the different historical OLEDs, including phosphorescence, thermally activated delayed fluorescence (TADF), and triplet-triplet annihilation (TTA). Then, this article mainly presents two kinds of OLEDs. The first is small-molecule OLED with typical three organic layers. The purity of the material is quite high, and it can produce high-quality films with high fluorescence quantum efficiency, which can produce a variety of colors of light. Its disadvantages are poor thermal stability and limited carrier transport capacity. The second is polymer based OLED. Compared with small molecule organic luminescence materials, polymer materials have higher physical strength, better processibility, mechanical properties, and thermal stability. In this regard, recent research progress and the comparison between these two types of OLEDs are proposed. They both are considered the most promising display technologies.

Unraveling the Turn-On Limitation of Quantum-Dot Electroluminescence via a Stepwise-Increasing Voltage Measurement

Whether the electroluminescence turn-on of quantum-dot light-emitting diodes (QLEDs) is determined by electrons or holes has long been controversial. Given that the charge-carrier trapping or/and capturing processes affect the current measured through an organic semiconductor film, then the long-lived trap information can be extracted by measuring the current through the film with a periodic stepwise-increasing voltage. We develop easy-to-operate technology to detect the long-lifetime traps in the organic small-molecule materials and demonstrate that the turn-on behavior of the QLEDs is determined by the hole injection. Moreover, it is verified that the long-lived hole traps are also responsible for the luminance overshoot behavior for the device driven by a constant current. We believe this characterization technology can provide a significant platform to deeply understand the properties of both materials and photoelectronic devices.

A voltage control strategy to improve the cycling stability of organic electrode materials: The case of para-dinitrobenzene

Small-molecule organic cathode materials (SMOCMs) with high energy density are promising for various energy storage devices including rechargeable lithium batteries, but it is a huge challenge to simultaneously satisfy the demand of cycling stability. Herein, by taking nitro-based para-dinitrobenzene (pDNB) as an example, we propose a simple but effective voltage control strategy to improve the cycling stability, without energy density decrease or cost increase of the system as for many other complicated solutions. The highly reversible two-electron redox reaction of pDNB provides it full utilization of the theoretical capacity (319 mAh g−1) and high discharge plateau at 2.65 V vs Li+/Li, and thus an outstanding energy density of 850 Wh kg−1. Different voltage windows of 1.8/2.4–3.4/3.8 V are applied to test the cycling performance, and 2.4–3.8 V is selected as the optimized one endowing a high capacity retention of 86 % after 100 cycles (as a contrast, only 8 % within 1.8–3.4 V). Various electrochemical analyses and ex-situ characterization methods reveale that the influence is not in the depth of discharge/charge, but in the dissolution–redepostion behavior of active material and thus the electrode structure evolution. This work provides not only a novel strategy to improve the cycling stability of SMOCMs, but also a new perspective to understand the capacity fading mechanism of them.

Oxidation of Spiro-OMeTAD in High-Efficiency Perovskite Solar Cells.

2,2',7,7'-Tetrakis(N,N-di-p-methoxyphenylamine)-9,9'-spirobifluorene (spiro-OMeTAD), as an organic small molecule material, is the most commonly employed hole transport material (HTM) in perovskite solar cells (PSCs) because of its excellent properties that result in high photovoltaic performances. However, the material still suffers from low conductivity, leading to the necessary use of dopants and oxidative processes to overcome this issue. The spiro-OMeTAD oxidation process is highlighted in this review, and the main parameters involved in the process have been studied. Furthermore, the best alternatives aiming to improve the spiro-OMeTAD electrical properties have been discussed. Lastly, this review concludes with suggestions and outlooks for further research directions.

Degradation performance of high-concentration coking wastewater by manganese oxide ore acidic oxidation.

The degradation of coking wastewater using a manganese oxide ore acidic oxidation was investigated. This work was performed in three stages. Firstly, the advantageous degradation conditions were measured by the degradation tests, and under the optimal conditions percentage degradation was obtained of 91.6% chemical oxygen demand measured by potassium dichromate oxidation (CODcr), 94.7% total nitrogen (TN), 98.3% phenols, 98.2% fatty acid, 89.5% tar, and 98.9% sulphide for the oxidized effluent, simultaneously cogenerating a Mn2+concentration of 46.2 g/L for Mn-electrolytic stock solution. Secondly, the transformation analysis of the special chemical group of coking wastewater contaminants illustrated that the employment of manganese oxide ore generated the degradation of low and high molecular weight organics, especially causing polymers to break down into oligomers. Thirdly, the electrochemical characteristics of the interface between wastewater and ore revealed that the contaminant degradation of coking wastewater greatly depended on the oxidation capacity of the surface oxide species, involving a simple answer to the MnO2 oxidation for small-molecule organic materials and a strengthening response to the MnO·OH oxidation for high-weight molecule organic substances. The treatment of coking wastewater using the Mn-oxide ore acidic oxidation process is an effective and value-added method, which is particularly applicable to high-concentration coking wastewater.

Constructing Extended π-Conjugated Molecules with o-Quinone Groups as High-Energy Organic Cathode Materials.

Although organic cathode materials with sustainability and structural designability have great potential for rechargeable lithium batteries, the dissolution issue presents a huge challenge to meet the demands of cycling stability and energy density simultaneously. Herein, we have designed and successfully synthesized two novel small-molecule organic cathode materials (SMOCMs) by the same innovative route, namely 7,14-diazabenzo[a]tetracene-5,6,8,13-tetraone (DABTTO) and 7,9,16,18-tetraazadibenzo[a,l]pentacene-5,6,8,14,15,17-hexaone (TADBPHO). The integrated p-quinone, o-quinone, and pyrazine groups provide these SMOCMs with attractive theoretical capacities of 473 and 568 mAh g-1 based on 6- and 10-electron reactions, respectively, which were almost fully utilized within 0.8-3.8 V vs Li+/Li. The extended aromatic nucleus of TADBPHO makes it much less soluble than DABTTO and thus able to achieve the highest level of cycling stability (66% @ 500th cycle) for SMOCMs in addition to the exceptional energy density (364 mAh g-1 × 2.56 V = 932 Wh kg-1) within 1.5-3.8 V. In addition to the excellent electrochemical performance, the redox reaction and capacity fading mechanisms have been also investigated in detail. The novel approach to construct extended π-conjugated molecules with o-quinone groups is enlightening for the development of high-energy and stable OCMs for future efficient and sustainable energy storage devices.

Coherently degenerate state engineering of organic small molecule materials to generate Wannier excitons

Engineering organic small molecule materials capable of generating Wannier excitons is a pinnacle of research for organic optoelectronic devices. In this work, we used a coherently degenerate state strategy to design and synthesize an organic small molecule dimer compound consisting of two triphenylamine based monomers. A technique was developed to identify the coherently degenerate states in the dimer compound from the results of density functional theory calculations of. The time-resolved fluorescence measurements showed that the lifetime of the Wannier excitons in the newly designed dimer compound is less solvent dependent than that of the Frenkel excitons in the monomer. The power conversion efficiency of the photovoltaics constructed using this new material increases by 8-fold in comparison to that using the monomer. The method developed here offers extraordinary opportunities for rational design of organic materials to generate Wannier excitons.

Synthesis and characterization of hole transporting materials containing bis(carbazole) groups for solid-state dye-sensitized solar cells

In this study, bis(carbazole) derivatives, such as bis[N-(2-ethylhexyl)-carbazole-3-yl] (HTM_I) and bis[N-(2-ethylhexyloxylphenyl)-carbazole-3-yl] (HTM_II), were successfully synthesized for use as small-molecule organic hole-transporting materials (HTMs) in solid-state dye-sensitized solar cells (ssDSSCs) by coupling two respective carbazole moieties using FeCl3 catalyst. The structural integrity of two compounds was identified by 1H and 13 NMR. Maximum UV-vis absorption and photoluminescence peaks were observed at 306 nm and 425 nm for HTM_I, and at 306 nm and 425 nm for HTM_II, respectively. From the optical and electrochemical characterization, bandgap, HOMO, and LUMO energy levels were measured to be 3.26 eV, −5.52 eV, and −2.26 eV for HTM_I, and 3.37 eV, −5.61 eV, and −2.24 eV for HTM_II. The ssDSSC fabricated with HTM_II doped with TBP, MPII, and LiTFSI showed the highest PEC of 2.54%, with J sc = 6.55 mA/cm2, V oc = 0.55 V, and FF = 0.70.

White PeLED with the composite emission layer of organic small molecule and perovskite materials preparedby thermal evaporation

<p indent="0mm">Metal halide perovskite material has received considerable attention in recent years because of its unique properties, such as high photoluminescence quantum yield, adjustable bandgap, high carrier mobility, and long diffusion length, which provide promising research and application potential in the following optoelectronic fields: Photovoltaic, light-emitting diode, and photodetector. By improving emission layer morphology and structure quality as well as controlling emission materials’ dimensional size, the external quantum efficiency (EQE) of the sole color light-emitting PeLED has already been over 20%, which is comparable to the performance of the optimal organic light-emitting diode. However, the development of PeLED still faces serious challenges, such as poor temperature, long-term stability, and hard reproducibility of the fabrication. However, metal halide PeLED demonstrates superior stability compared with routine hybrid PeLED owing to the replacement of organic cations like MA⁺ and FA⁺ at the A site of the ABX₃ molecular structure by monovalent metal cations such as Cs⁺, Ag⁺, and Na⁺, which provides a promising substitute to the routine hybrid PeLED. There are few reports regarding PeLED fabrication using physical vapor deposition methods such as thermal evaporation, which can be attributed to its typically higher cost and lower light-emitting efficiency. However, the thermal evaporation procedure has distinct advantages, such as precise control of the element content and layer thickness, which is especially important for achieving a superthin layer. In this study, the fabrication and EL performance of the white PeLED with the structure of ITO/MoO₃/TAPC/TCTA/CsPbBr₃/mCP/TmPyPb/LiF/Al have been investigated, in which the CsPbBr₃/mCP is employed as emission layer. Consequently, all functional layers are fabricated through thermal evaporation, while the CsPbBr₃ layer is formed through the dual-source coevaporation of CsBr and PbBr₂. The passivation effects of the organic small molecule material mCP on the perovskite emitter are observed with considerably reduced trap densities in the emission layer. Meanwhile, as the mCP thickness increases, the trap density decreases. Furthermore, the thickness of the mCP strongly affects the ratio of the different emitting colors in white light and the shifting of the exciton recombination zone. Therefore, the white PeLED can be realized while the thicknesses of CsPbBr₃ and mCP are kept at <sc>20 nm</sc> and within <sc>~10–30 nm,</sc> respectively, in which the 20-nm mCP will yield the highest quality white light with the highest color rending index (CRI) of 89 and optimal CIE coordinates of (0.33, 0.34) due to the balanced emission of blue, green, and red light. The optimal EL performance can be obtained at the mCP thickness of <sc>30 nm,</sc> with the maximum current efficiency, brightness, EQE, and CRI of <sc>0.35 cd/A,</sc> <sc>341 cd/m²,</sc> 0.42%, and 82, respectively. Therefore, the improvement of the EL performance with the increasing mCP layers thickness <sc>(~10–30 nm)</sc> can be demonstrated. The blue-purple and red light at 380 and 620-nm wavelengths are attributed to the mCP, whereas the green light at <sc>520 nm</sc> is attributed to CsPbBr₃. The research demonstrates a practical method for developing white PeLEDs with high-quality white light emission and a simple structure.

Preface

The 2021 7th International Conference on Advances in Energy, Environment and Chemical Engineering (AEECE 2021) was to be held in Chengdu, China during July 9-11, 2021. The idea of the conference is for the scientists, scholars, engineers and students from the Universities all around the world and the industry to present ongoing research activities, and hence to foster research relations between the Universities and the industry. AEECE 2021 will keep promoting the information exchange on Energy, Environment and Chemical Engineering, which aims to promote international academic exchange and international cooperation, and provides an opportunity for researchers around the world to exchange ideas and latest research results, in both theory and application of Energy, Environment and Chemical Engineering.The conference model was divided into two sessions, including oral presentations and keynote speeches. In the first part, some scholars, whose submissions were selected as the excellent papers, were given 15 minutes to perform their oral presentations one by one. Then in the second part, keynote speakers were each allocated 30-45 minutes to hold their speeches. In this conference, we were greatly honored to have invited three elites as our Conference Chair. There were over 90 experts and scholars in the area of Energy, Environment and Chemical Engineering representing different famous universities and institutes around the globe to attend the conference.During the conference, we were pleased to invite five distinguished experts to present their insightful speeches. Prof.Lei Guo, our first keynote speaker, from Tongren University, China. He has conducted a series of studies in various areas such as electrochemistry, organic chemistry, corrosion science, as well as theoretical simulations. Prof. Wenjie Liao, from Sichuan University, China. He had outstanding research in Coupled human-environment systems, Industrial ecology, Life cycle assessment, Energy and environmental policy analysis. Prof. Kew-Yu Chen, from Feng Chia University, Taiwan, China. He devoted to Functional organic small molecule materials and other related research area. Prof. Mohammad Dalour Hossen Beg, from Universiti Malaysia, Pahang, Malaysia. His major research area is Polymer and Composites. Prof. Dongfang Yang, our finale keynote speaker, from Guizhou Minzu University, China. His research area: Environment, Ecology, Bio-geochemistry, Materials Science and Engineering.The participants of the conference were from most part of the world, with background of either academia or industry, even well-known enterprise. The success and prosperity of the conference is reflected high level of the papers received. The proceedings are a compilation of the accepted papers and represent an interesting outcome of the conference. AEECE 2021 for exchange of research findings, analysis, information and knowledge in areas which include but are not limited to: Energy Science and Engineering, Chemical Engineering and Technology, Environmental Science and Environmental Engineering and other related topics.We would like to acknowledge all of those who supported AEECE 2021. Each individual and institutional help are very important for the success of this conference. Especially we would like to thank the organizing committee for their valuable advices in the organization and helpful peer review of the papers. We sincerely hope that AEECE 2021 will be a forum for excellent discussions that will put forward new ideas and promote collaborative researches. We are sure that the proceedings will serve as an important research source of references and the knowledge, which will lead to not only scientific and engineering progress but also other new products and processes.The Committee of AEECE 2021List of Committee member are available in this pdf

Molecular library of OLED host materials—Evaluating the multiscale simulation workflow

Amorphous small-molecule organic materials are utilized in organic light emitting diodes (OLEDs), with device performance relying on appropriate chemical design. Due to the vast number of contending materials, a symbiotic experimental and simulation approach would be greatly beneficial in linking chemical structure to macroscopic material properties. We review simulation approaches proposed for predicting macroscopic properties. We then present a library of OLED hosts, containing input files, results of simulations, and experimentally measured references of quantities relevant to OLED materials. We find that there is a linear proportionality between simulated and measured glass transition temperatures, despite a quantitative disagreement. Computed ionization energies are in excellent agreement with the ultraviolet photoelectron and photoemission spectroscopy in air measurements. We also observe a linear correlation between calculated electron affinities and ionization energies and cyclic voltammetry measurements. Computed energetic disorder correlates well with thermally stimulated luminescence measurements and charge mobilities agree remarkably well with space charge–limited current measurements. For the studied host materials, we find that the energetic disorder has the greatest impact on the charge carrier mobility. Our library helps to swiftly evaluate properties of new OLED materials by providing well-defined structural building blocks. The library is public and open for improvements. We envision the library expanding and the workflow providing guidance for future OLED material design.

Hydrogen‐Bond‐Induced High Performance Semitransparent Ternary Organic Solar Cells with 14% Efficiency and Enhanced Stability

AbstractSemitransparent organic solar cells (ST‐OSCs) have huge potential in terms of building integrated photovoltaics (BIPVs). However, the inherent contradiction between active layer absorption and average visible‐light transmittance (AVT) hinders the follow‐up development of ST‐OSC. To solve this problem, hydrogen bond strategy has been adopted to simultaneously improve the photon trapping capability and film thickness tolerance of the devices. Here, an organic small molecule material DIBC is introduced into PM6:Y6 system to form an intramolecular hydrogen bond with Y6, through which a high power conversion efficiency (PCE) of 17.20% is obtained. It is noted that when the active layer thickness is varied from 70 to 150 nm, the PCE values distributed in the range of 16.39–17.20%, which exhibits excellent film thickness tolerance. Moreover, ST‐OSCs are achieved with a maximum PCE of 14% and a high AVT of 21.60%, which is among the best reported results of ST‐OSCs. In addition, hydrogen‐bond‐based ST‐OSCs show superior thermal and light stability in the atmospheric environment corresponding to the control devices. This work provides a feasible solution for ST‐OSC with outstanding efficiency and high AVT, which is of great significance for the industrial production of BIPVs in the future.

Printable Organic Electronic Materials for Precisely Positioned Cell Attachment.

Over the past 3 decades, there has been a vast expansion of research in both tissue engineering and organic electronics. Although the two fields have interacted little, the materials and fabrication technologies which have accompanied the rise of organic electronics offer the potential for innovation and translation if appropriately adapted to pattern biological materials for tissue engineering. In this work, we use two organic electronic materials as adhesion points on a biocompatible poly(p-xylylene) surface. The organic electronic materials are precisely deposited via vacuum thermal evaporation and organic vapor jet printing, the proven, scalable processes used in the manufacture of organic electronic devices. The small molecular-weight organics prevent the subsequent growth of antifouling polyethylene glycol methacrylate polymer brushes that grow within the interstices between the molecular patches, rendering these background areas both protein and cell resistant. Last, fibronectin attaches to the molecular patches, allowing for the selective adhesion of fibroblasts. The process is simple, reproducible, and promotes a high yield of cell attachment to the targeted sites, demonstrating that biocompatible organic small-molecule materials can pattern cells at the microscale, utilizing techniques widely used in electronic device fabrication.

Investigating a Combined Stochastic Nucleation and Molecular Dynamics-Based Equilibration Approach for Constructing Large-Scale Polycrystalline Films.

The morphology of small-molecule organic semiconducting materials can vary from single crystals via polycrystalline films with varying grain sizes to amorphous structures, depending on the process conditions. This structural variety affects the electronic properties and, thus, the performance of organic electronic devices. A nucleation-equilibration approach is investigated, whose focus is on the construction of morphologies with controlled variations in the average grain size. Its computational requirements are low because nucleation is purely based on geometrical considerations, thus allowing the construction of model systems of experimentally relevant sizes. Its application is demonstrated for C60 and pentacene by generating single-component films that vary from amorphous to crystalline structures. It is further generalized to two-component films and applied to C60: pentacene blends as well as dilute n-doped C60 structures. When combined with electronic structure calculations in the future, the nucleation-equilibration approach can offer insights into the impact of polycrystallinity on electronic and charge-transport properties in the absence of any knowledge about the growth mechanism and for a broad set of systems.