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  1. Modulation of End Groups for Low‐Bandgap Nonfullerene Acceptors Enabling High‐Performance Organic Solar Cells

    Chen, Yuzhong; Liu, Tao; Hu, Huawei; ... - Advanced Energy Materials
    Abstract The field of nonfullerene organic solar cells (OSCs) has seen an impressive progress, largely due to advances in high‐performance small molecule acceptors (SMAs). As a large portion of the solar energy is located in the near‐infrared region, it is important to develop ultralow‐bandgap SMAs that have extended absorption in the spectral range of 800–1000 nm to maximize light absorption and efficiencies. In this work, three low‐bandgap SMAs, namely, IXIC, IXIC‐2Cl, and IXIC‐4Cl, are designed and synthesized with same fused terthieno[3,2‐ b ]thiophene donor unit and different end groups (EGs). The three SMAs all have low optical bandgap ( Emore » g ) of 1.35, 1.30, and 1.25 eV, respectively. The chlorination on EGs can lower the energy level and broaden absorption range of the SMAs. As a result, the V oc of the devices is reduced but the J sc is significantly increased. In addition, the addition of chlorine atoms can enhance π–π stacking and crystallinity of the SMAs, which result in high fill factors. Overall, the optimum EGs are monochlorine‐substituted IC and OSCs based on PBDB‐T:IXIC‐2Cl that can achieve remarkable power conversion efficiencies (PCEs) of 12.2%, which is one of the highest PCEs for nonfullerene organic solar cells based on low‐bandgap SMAs.« less
    Cited by 5170

  2. Advanced capabilities for materials modelling with Quantum ESPRESSO

    Giannozzi, P.; Andreussi, O.; Brumme, T.; ... - Journal of Physics. Condensed Matter
    Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and propertymore » calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.« less
    Cited by 3989

  3. Aggregation and morphology control enables multiple cases of high-efficiency polymer solar cells

    Liu, Yuhang; Zhao, Jingbo; Li, Zhengke; ... - Nature Communications
    Although the field of polymer solar cell has seen much progress in device performance in the past few years, several limitations are holding back its further development. For instance, current high-efficiency (>9.0%) cells are restricted to material combinations that are based on limited donor polymers and only one specific fullerene acceptor. Here we report the achievement of high-performance (efficiencies up to 10.8%, fill factors up to 77%) thick-film polymer solar cells for multiple polymer:fullerene combinations via the formation of a near-ideal polymer:fullerene morphology that contains highly crystalline yet reasonably small polymer domains. This morphology is controlled by the temperature-dependent aggregationmore » behaviour of the donor polymers and is insensitive to the choice of fullerenes. The uncovered aggregation and design rules yield three high-efficiency (>10%) donor polymers and will allow further synthetic advances and matching of both the polymer and fullerene materials, potentially leading to significantly improved performance and increased design flexibility.« less
    Cited by 2543

  4. Origin and elimination of photocurrent hysteresis by fullerene passivation in CH3NH3PbI3 planar heterojunction solar cells

    Shao, Yuchuan; Xiao, Zhengguo; Bi, Cheng; ... - Nature Communications
    The large photocurrent hysteresis observed in many organometal trihalide perovskite solar cells has become a major hindrance impairing the ultimate performance and stability of these devices, while its origin was unknown. Here we demonstrate the trap states on the surface and grain boundaries of the perovskite materials to be the origin of photocurrent hysteresis and that the fullerene layers deposited on perovskites can effectively passivate these charge trap states and eliminate the notorious photocurrent hysteresis. Fullerenes deposited on the top of the perovskites reduce the trap density by two orders of magnitude and double the power conversion efficiency of CH3NH3PbI3more » solar cells. As a result, the elucidation of the origin of photocurrent hysteresis and its elimination by trap passivation in perovskite solar cells provides important directions for future enhancements to device efficiency.« less
    Cited by 2407

  5. Recent Advances in Bulk Heterojunction Polymer Solar Cells

    Lu, Luyao; Zheng, Tianyue; Wu, Qinghe; ... - Chemical Reviews
    Abstract not provided.
    Cited by 2166

  6. Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design

    Saparov, Bayrammurad; Mitzi, David - Chemical Reviews
    Although known since the late 19th century, organic–inorganic perovskites have recently received extraordinary research community attention because of their unique physical properties, which make them promising candidates for application in photovoltaic (PV) and related optoelectronic devices. In this review, we will explore beyond the current focus on three-dimensional (3-D) lead(II) halide perovskites, to highlight the great chemical flexibility and outstanding potential of the broader class of 3-D and lower dimensional organic-based perovskite family for electronic, optical, and energy-based applications as well as fundamental research. The concept of a multifunctional organic–inorganic hybrid, in which the organic and inorganic structural components providemore » intentional, unique, and hopefully synergistic features to the compound, represents an important contemporary target.« less
    Cited by 1850

  7. Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs

    Mannix, Andrew; Zhou, Xiang-Feng; Kiraly, Brian; ... - Science
    Borophene: Boron in two dimensions Although bulk allotropes of carbon and boron differ greatly, small clusters of these elements show remarkable similarities. Boron analogs of two-dimensional carbon allotropes such as graphene have been predicted. Now Mannix et al. report the formation of two-dimensional boron by depositing the elemental boron onto a silver surface under ultrahigh-vacuum conditions (see the Perspective by Sachdev). The graphene-like structure was buckled, weakly bonded to the substrate, and metallic. Science , this issue p. 1513 ; see also p. 1468
    Cited by 1807

  8. Solvent annealing of perovskite-induced crystal growth for photovoltaic-device efficiency enhancement

    Xiao, Zhengguo; Dong, Qingfeng; Bi, Cheng; ... - Advanced Materials
    Solvent-annealing is found to be an effective method to increase the grain size and carrier diffusion lengths of trihalide perovskite materials. Thus, the carrier diffusion length of MAPbI3 is increased to over 1 μm. The efficiency remains above 14.5% when the MAPbI3 thickness changes from 250 nm to 1 μm, with the highest efficiency reaching 15.6%.
    Cited by 1425

  9. Non-wetting surface-driven high-aspect-ratio crystalline grain growth for efficient hybrid perovskite solar cells

    Bi, Cheng; Wang, Qi; Shao, Yuchuan; ... - Nature Communications
    Large-aspect-ratio grains are needed in polycrystalline thin-film solar cells for reduced charge recombination at grain boundaries; however, the grain size in organolead trihalide perovskite (OTP) films is generally limited by the film thickness. Here we report the growth of OTP grains with high average aspect ratio of 2.3–7.9 on a wide range of non-wetting hole transport layers (HTLs), which increase nucleus spacing by suppressing heterogeneous nucleation and facilitate grain boundary migration in grain growth by imposing less drag force. The reduced grain boundary area and improved crystallinity dramatically reduce the charge recombination in OTP thin films to the level inmore » OTP single crystals. Combining the high work function of several HTLs, a high stabilized device efficiency of 18.3% in low-temperature-processed planar-heterojunction OTP devices under 1 sun illumination is achieved. As a result, this simple method in enhancing OTP morphology paves the way for its application in other optoelectronic devices for enhanced performance.« less
    Cited by 1215

  10. Intriguing Optoelectronic Properties of Metal Halide Perovskites

    Manser, Joseph; Christians, Jeffrey; Kamat, Prashant - Chemical Reviews
    Here, a new chapter in the long and distinguished history of perovskites is being written with the breakthrough success of metal halide perovskites (MHPs) as solution-processed photovoltaic (PV) absorbers. The current surge in MHP research has largely arisen out of their rapid progress in PV devices; however, these materials are potentially suitable for a diverse array of optoelectronic applications. Like oxide perovskites, MHPs have ABX3 stoichiometry, where A and B are cations and X is a halide anion. Here, the underlying physical and photophysical properties of inorganic (A = inorganic) and hybrid organic-inorganic (A = organic) MHPs are reviewed withmore » an eye toward their potential application in emerging optoelectronic technologies. Significant attention is given to the prototypical compound methylammonium lead iodide (CH3NH3PbI3) due to the preponderance of experimental and theoretical studies surrounding this material. We also discuss other salient MHP systems, including 2- dimensional compounds, where relevant. More specifically, this review is a critical account of the interrelation between MHP electronic structure, absorption, emission, carrier dynamics and transport, and other relevant photophysical processes that have propelled these materials to the forefront of modern optoelectronics research.« less
    Cited by 1188
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