Article
Chemistry, Inorganic & Nuclear
Simeïon Ponou, Sven Lidin, Anja-Verena Mudring
Summary: The new phase Mg7Pt4Ge4 (Mg81Pt4Ge4; = vacancy) was prepared by reacting a mixture of the corresponding elements at high temperatures. According to single crystal X-ray diffraction data, it adopts a defect variant of the lighter analogue Mg2PtSi (Mg8Pt4Si4), reported in the Li2CuAs structure. Mg7Pt4Ge4 is formed by ordering of the Mg vacancies.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Hui-Yuan Li, Gui-Ya Qin, Pan-Pan Lin, Xiao-Qi Sun, Jian-Xun Fan, Rui Wang, Hui Li, Lu-Yi Zou, Jing-Fu Guo, Ai-Min Ren
Summary: This study found that the substitution of β-methylselenyl could be a strategy to directionally adjust the parent herringbone stacking into 2D brickwork pi-stacking. The steric hindrance caused by the introduction of the substituents promoted C-sp2-C-sp2 pi interactions to replace C-sp2-H pi to stabilize the face-to-face stacking. This study is a further step toward fully understanding the relationship between intermolecular interactions and regulation of the molecular stacking.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Organic
Maryam F. Abdollahi, Yuming Zhao
Summary: A series of saddle-shaped donor-acceptor pi-systems, TTFAQ-AQs, were designed and synthesized with enhanced intramolecular charge-transfer properties and narrow electronic energy band gaps. The interaction of TTFAQ-AQs with C60 and C70 fullerenes was examined, revealing a preference for interaction with C70 fullerene through complementary concave-convex interactions. The detailed energetics of TTFAQ-AQ/C70 interactions were assessed using density functional theory (DFT) calculations.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Applied
Xiaojuan Dai, Qing Meng, Fengjiao Zhang, Ye Zou, Chong-an Di, Daoben Zhu
Summary: This review focuses on the regulation of electronic structures of organic materials for efficient thermoelectric conversion. Rational design and precise modulation of electronic structures have shown great potential in exploring state-of-the-art organic thermoelectric materials.
JOURNAL OF ENERGY CHEMISTRY
(2021)
Article
Polymer Science
Franz Schauer
Summary: This article presents the application of the new spectroscopic method ER-EIS in the study of organic polymeric semiconductors. It explains the role of the method in electronic structure elucidation and explores its application in investigating pore structure. The article also discusses three unresolved aspects of the method.
Review
Chemistry, Multidisciplinary
Nikita Kolobov, Maarten G. Goesten, Jorge Gascon
Summary: Metal-organic frameworks (MOFs) offer unique possibilities for tailored physical properties in the realm of solids due to their modular, molecular make-up. Although MOFs show adaptable properties for photocatalysis, they are positioned between semiconductor physics and homogeneous photocatalysis in some areas. The gap between theory and experiment in certain areas suggests a need for further exploration and refinement.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Sen Shao, Jia-Xin Yin, Ilya Belopolski, Jing-Yang You, Tao Hou, Hongyu Chen, Yuxiao Jiang, Md Shafayat Hossain, Mohammad Yahyavi, Chia-Hsiu Hsu, Yuan Ping Feng, Arun Bansil, M. Zahid Hasan, Guoqing Chang
Summary: Recent experiments report the existence of a charge density wave (CDW) in the antiferromagnet FeGe, but the nature of the charge ordering and associated structural distortion is still unclear. By examining the structural and electronic properties of FeGe, our study reveals that the 2 x 2 x 1 CDW is likely due to Fermi surface nesting of hexagonal-prism-shaped kagome states. We find that the distortion in FeGe mainly occurs in the positions of Ge atoms in the kagome layers rather than Fe atoms. Through calculations and modeling, we demonstrate that this unconventional distortion is driven by the intertwining of magnetic exchange coupling and CDW interactions in this kagome material. The movement of Ge atoms also enhances the magnetic moment of the Fe kagome layers.
Article
Chemistry, Multidisciplinary
Brian J. Eckstein, Ferdinand S. Melkonyan, Gang Wang, Binghao Wang, Eric F. Manley, Simone Fabiano, Alexandra Harbuzaru, Rocio Ponce Ortiz, Lin X. Chen, Antonio Facchetti, Tobin J. Marks
Summary: A new series of electron-transporting copolymers based on the NBA building block were synthesized and characterized, demonstrating the key role of backbone conformation in electronic delocalization and transport. These copolymers exhibited excellent electron mobilities and strong aggregated morphologies.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Nerea Casado, Sara Zendegi, Rafael del Olmo, Antonio Dominguez-Alfaro, Maria Forsyth
Summary: The research introduces a composite material based on PEDOT-Cl and an organic ionic plastic crystal that can provide both electronic and ionic conduction as well as redox functionality; the composite exhibits enhanced electronic and ionic conductivities compared to the pure components.
ACS APPLIED POLYMER MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Haider Ali, Bhagirath Mahto, Ashok Barhoi, Sahid Hussain
Summary: Thiol-ene/yne click reactions were catalyzed by anisotropic 1D Bi2S3 nanorods under visible light irradiation, achieving excellent product yields and high tolerance to various substrates. Mechanistic studies supported the role of photoexcited holes in the formation of thiyl radicals. The methodology allowed for gram-scale synthesis of benzyl styryl sulfide with a chemical yield of 90%, and the nanorods exhibited stability and favorable photocatalytic activity throughout multiple reaction cycles.
Article
Chemistry, Physical
Julian Hausch, Nico Hofeditz, Jona Bredehoeft, Sebastian Hammer, Jens Pflaum, Katharina Broch, Marina Gerhard, Frank Schreiber
Summary: The coherent distribution of an electronic excitation over multiple organic molecules in the solid state, known as excited-state delocalization, plays a crucial role in processes like singlet fission. However, experiments studying the influence of excited-state delocalization on singlet fission have been challenging due to the difficulty of measuring it and accessing the optically dark triplet-pair state, which is an important intermediate in singlet fission. By altering the growth conditions, researchers demonstrate that the emission from the triplet-pair state is observable in films with low growth rates of the singlet fission material, indicating a correlation between luminescence and higher excited-state delocalization.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Yang Min, Chuandong Dou, Hongkun Tian, Jun Liu, Lixiang Wang
Summary: Incorporating B<-N units into pi-conjugated systems is an effective strategy to design organic small molecules and polymers with intriguing opto-electronic properties. The position of the B<-N units significantly influences the electronic structures of adjacent rings, leading to tunable opto-electronic properties of the molecules. Organoboron pi-conjugated molecules show potential for use in organic semiconductors for excellent device performance.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Daniel B. Straus, Tomasz Klimczuk, Xianghan Xu, Robert J. Cava
Summary: Bulk CsEuBr3 and CsEuCl3 are magnetic semiconductors that order antiferromagnetically at Neel temperatures of 2.0 K and 1.0 K, respectively. Our observation of antiferromagnetic ordering in CsEuBr3 and CsEuCl3 expands the possible applications of halide perovskites to include spintronic devices, where both ferromagnetic and antiferromagnetic devices can be fabricated from a single material. Density-functional theory calculations support the use of CsEuCl3 as a switchable magnetic material.
CHEMISTRY OF MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Jie Zhang, Chengfa Wu, Hongsheng Shi, Congwei Xie, Zhihua Yang, Shilie Pan
Summary: Using an interlinked prediction-experiment strategy, novel fluorooxoborate crystals in the NaB4O6F system were successfully predicted, achieving a balance between deep-ultraviolet transparency and high optical properties. The experimentally oriented preparation of a new crystal, NaB4O6F-C2/c, confirmed the validity of the paradigm.
Article
Chemistry, Multidisciplinary
Joao Serra, Sara Sequeira, Ismael Domingos, Ana Paracana, Ermelinda Macoas, Luis V. Melo, Bernardo J. Pires, Susana Cardoso, Diana C. Leitao, Helena Alves
Summary: Light detection technologies play a crucial role in energy conversion and optical communications. Single-crystal organic semiconductors, like rubrene, have high detectivities and charge carrier mobility, making them appealing for light-sensing applications. The fabrication of patterned micrometric rubrene photosensors using photolithography and Reactive Ion Etching steps shows promise for industrial-scale production of high-performance optoelectronic devices.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Jinghai Li, Adara Babuji, Lamiaa Fijahi, Ann Maria James, Roland Resel, Tommaso Salzillo, Raphael Pfattner, Carmen Ocal, Esther Barrena, Marta Mas-Torrent
Summary: In this study, it was found that contact resistance and charge trapping are two key obstacles that negatively affect the performance of organic field-effect transistors (OFETs). By using CH3CN vapor annealing and doping procedures, the interfacial shallow traps and deeper traps in the organic semiconductor (OSC) film can be effectively reduced, resulting in a significant reduction of contact resistance. Moreover, the devices treated with I2/CH3CN demonstrate ideal electrical characteristics with negligible levels of shallow/deep traps and highly gate-independent mobility. Therefore, this work highlights the promising synergistic effects of simultaneous solvent vapor annealing and doping, which can effectively eliminate contact resistance problems in OSC films.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Nanoscience & Nanotechnology
J. Alejandro De Sousa, Raphael Pfattner, Diego Gutierrez, Kilian Jutglar, T. Bromley Stefan, Jaume Veciana, Concepcio Rovira, Marta Mas-Torrent, Bruno Fabre, Nuria Crivillers
Summary: The preparation of monolayers based on an organic radical and its diamagnetic counterpart has been investigated on hydrogen-terminated silicon surfaces. The monolayers exhibit a characteristic diode behavior in solid-state metal/monolayer/semiconductor junctions, which is influenced by the electronic characteristics of the organic molecule. The presence of the radical significantly enhances the rectification ratio and photosensitivity of the junction.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Miguel Recio-Poo, Angel Morales-Garcia, Francesc Illas, Stefan T. T. Bromley
Summary: In this study, the interrelation between crystallinity, surface hydroxylation, and electronic structure in titania nanoparticles (NPs) was investigated using density functional theory-based calculations. The results showed that the local coordination environments of the atoms in annealed non-crystalline NPs became similar to those in faceted crystalline anatase NPs with increasing hydroxylation. Highly hydroxylated annealed NPs also exhibited similar electronic energy gaps and band edge orbital characters to crystalline anatase NPs. These findings suggest that the anatase crystal structure may not be essential for TiO2 NP applications, and crystal-like NPs could exist in other nanomaterials.
Article
Materials Science, Multidisciplinary
Jinghai Li, Adrian Tamayo, Aleix Quintana, Sergi Riera-Galindo, Raphael Pfattner, Yanyan Gong, Marta Mas-Torrent
Summary: The use of blends of small molecule organic semiconductors (OSCs) with insulating binding polymers can facilitate the processing of OSCs over large areas using printing techniques. The nature of the binding polymer significantly impacts the device performance, with blends of polystyrene (PS) showing the best performance in terms of mobility, threshold voltage, and bias stress stability. On the other hand, blends with poly(methyl methacrylate) (PMMA) exhibit the lowest performance due to higher density of hole traps. For UV light response, blends with poly(pentafluorostyrene) (PFS) and pristine films demonstrate the highest photoresponse due to higher density of electron traps. The binding polymer proves to be a useful tool in optimizing the electrical characteristics and photoresponsivity of the organic field-effect transistors (OFETs).
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Jinghai Li, Elisabetta Colantoni, Ines Temino, Paolo Branchini, Luca Tortora, Marta Mas-Torrent
Summary: Molecular contact doping is an efficient strategy to reduce device contact resistance in organic field-effect transistors (OFETs). However, dopant diffusion poses a challenge to its implementation as it hampers device performance. In this study, OFETs based on C8-BTBT-C8 were fabricated and the performance was significantly improved by inserting a layer of the p-dopant F4TCNQ. The diffusion of the dopant was controlled by blending the OSC with PS of different molecular weights, resulting in enhanced long-term device stability.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Isaac Alcon, Jordi Ribas-Arino, Iberio de P. R. Moreira, Stefan T. Bromley
Summary: Two-dimensional conjugated polymers (2DCPs) are organic 2D materials composed of arrays of carbon sp(2) centers connected by pi-conjugated linkers, and they are gaining attention for their potential applications in device technologies. In this study, we use first-principles calculations to predict the electronic and magnetic properties of a new class of hexagonally connected neutral mixed-valence 2DCPs. We find that these materials exhibit emergent superexchange-mediated antiferromagnetic interactions, making them a highly promising platform for the realization of all-organic quantum materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Miquel Lopez-Suarez, Genis Lleopart, Raul Morales-Salvador, Iberio de P. R. Moreira, Stefan T. Bromley
Summary: In this study, the mechanical and electronic response of sp(2)-based two-dimensional materials under in-plane compression was investigated using first principles density functional theory-based calculations. It was found that two carbon-based graphynes, alpha-graphyne and gamma-graphyne, exhibit out-of-plane buckling under modest in-plane biaxial compression. This buckling is energetically more stable than in-plane scaling/distortion and significantly reduces the in-plane stiffness of the materials. Moreover, the buckling also leads to in-plane auxetic behavior and modulates the electronic band gap.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Chemistry, Physical
Adrian Tamayo, Angel Campos-Lendinez, Jose Munoz, Nuria Crivillers, Marta Mas-Torrent
Summary: A robust electrolyte-gated organic field-effect transistor (EGOFET) that can respond to pH in the range of 1-10 is reported. The sensor uses the pH-dependent supramolecular host-guest complexation of imidazole/beta-cyclodextrin to achieve response to different pH substances.
CHEMISTRY OF MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Adrian Tamayo, Jose Munoz, Carme Martinez-Domingo, Marta Mas-Torrent
Summary: In this article, we propose a new method to fabricate electrolyte-gated organic field-effect transistor (EGOFET) sensors using magnetic carbon-paste gate electrodes, which can be polished and re-used after each measurement. High sensitivities and low limits of detection are achieved, demonstrating the potential of EGOFETs as versatile sensing platforms.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Sascha T. Zeegers, Joan Marinoso Guiu, Francisca Kemper, Jonathan P. Marshall, Stefan T. Bromley
Summary: Quantum chemical calculations are used to obtain the mid-infrared optical properties of silicate nanoparticles, and a model is developed to predict the spectral appearance of mixtures of bulk and nanoparticle silicates. The predictions suggest that the James Webb Space Telescope (JWST) can detect 3-10% nanosilicate content with its mid-IR instrument (MIRI).
FARADAY DISCUSSIONS
(2023)
Article
Materials Science, Multidisciplinary
Angel Campos-Lendinez, Jose Munoz, Nuria Crivillers, Marta Mas-Torrent
Summary: By combining redox molecules and quantum dots, a robust and versatile electrochemical fluorescence switch has been developed, showing great potential in sensing and information storage applications.
ADVANCED OPTICAL MATERIALS
(2023)