Article
Chemistry, Multidisciplinary
Han Li, Oliver S. Wenger
Summary: Our study demonstrates the concept that single excitation of the two-electron reduced forms of perylene diimides (PDIs) with green photons can produce excited states with similar or greater reducing power than the shorter-lived excited states of PDI radical monoanions. By performing multi-electron reduction of a photocatalyst with a sacrificial reagent before irradiation with low-energy photons, we can generate highly reactive excited states for photocatalytic reactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Analytical
Xinwei Li, Zikang Yang, Jiqing Bian, Mingyang Fu, Yan Zhang, Nan Jiang, Yanjun Qiao, Hua Chen, Baoxiang Gao
Summary: Due to their unique structure, isopropylphenyl sulfone encapsulated PDI dyes show promising applications in the biological and medicinal fields, with excellent fluorescence quenching inhibition and good permeability.
Article
Materials Science, Multidisciplinary
Dan Zhang, Jie Liu, Si-Yu Gao, Maxim V. Bermeshev, Zhijian Chen, Xiang-Kui Ren
Summary: A new perylene diimide derivative with siloxane moieties was synthesized and shown to exhibit unique monotropic phase transition behavior, with the potential to enhance charge-carrier mobility through further processing. Investigating the structure-property relationship may lead to advancements in controlling the photoelectric properties of conjugated materials through different processing sequences or thermal treatments.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Chemistry, Applied
Junfeng Tong, Zheyu Li, Yubo Huang, Yan Wang, Lichun Zhang, Lili An, Pengzhi Guo, Chunyan Yang, Jianfeng Li, Yangjun Xia
Summary: The alkoxy side chain containing the electronegative oxygen plays a critical role in tuning the optoelectronic and photovoltaic properties. However, incorporating the alkoxy side chain into the perylene diimide (PDI) building block has been rarely studied. In this study, three polymeric acceptors with different side chains were prepared to investigate the impact of bonding the alkoxy side chain on various properties. The results showed that introducing the alkoxy side chain resulted in improved molecular planarity, absorption properties, charge mobility, and device efficiency in all-polymer solar cells.
Article
Chemistry, Physical
Na Wu, Nicholas Kirkwood, Nicolau Saker Neto, Rehana Pervin, Paul Mulvaney, Wallace W. H. Wong
Summary: To understand the factors controlling energy transfer from QDs to dyes, a series of CdxZn1-xS/ZnS QD-PDI composite nanocrystals were fabricated. The maximum energy transfer efficiency of 91% was achieved with composites containing carboxylic acid anchoring groups and longer alkyl chains. Composites with carboxylic acid anchors exhibited greater photostability compared to those with amine anchors.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Review
Chemistry, Medicinal
Si Tong Bao, Haoyu Jiang, Zexin Jin, Colin Nuckolls
Summary: Incorporating perylene diimide (PDI) units into helicene structures has become a useful strategy for accessing non-planar electron acceptors and creating molecules with unique chiroptical properties.
Article
Chemistry, Organic
Jianping Zhang, Jinming Liu, Gengwen Yin, Wenlong Hou, Haiquan Zhang
Summary: Nucleophilic substitution reaction of 1,7-dibromo-perylene diimide derivatives can expand the chemical structure and photophysical properties of perylene diimide. This study first reports the synthesis and mechanism of 1-bromo-7-hydroxyl perylene diimide derivative using the 1,7-dibromo-perylene diimide derivative in electron donor solvents and under visible light irradiation. The structure of 1-dibromo-7-hydroxyl perylene diimide was confirmed by HR-MS, UV-Vis absorption spectra, and comparison with the product from the heating chemical reaction. Furthermore, the 1-bromo-7-hydroxyl-perylene diimide derivative exhibited a higher optical response to certain metal ions.
Article
Chemistry, Physical
Johar Zeb, Guangliu Ran, Pablo A. Denis, Usman Ghani, Jingsong Liu, Qi Yuan, Rizwan Ullah, Haiming Zhu, Wenkai Zhang
Summary: The study demonstrated that ZnTCPP(CH3)(4) modified with side chains showed better performance in charge transfer and radical ions formation with PDI-C5, indicating good compatibility. Additionally, cyclic voltammetry analysis revealed that the difference in LUMO between each porphyrin donor and PDI-C5 acceptor is sufficient for exciton dissociation.
Article
Nanoscience & Nanotechnology
Richard D. Pettipas, Anderson Hoff, Benjamin S. Gelfand, Gregory C. Welch
Summary: This research develops a green synthesis method for preparing a series of electronically active materials based on PDI, which are coated into uniform thin films and show high efficiency in organic photovoltaics.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Lorena Montesino, Jesus I. Martinez, Carlos Sanchez-Somolinos
Summary: The use of green and far-red light to control liquid crystalline elastomer (LCE) actuators shows promise for reconfigurable and biomedical applications.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yu Liang, Wanrui Gui, Zhihong Yang, Kang Cheng, Xin Zhou, Can Yang, Jianmei Xu, Wei Zhou
Summary: Designing organic-inorganic hybrid semiconductors is an effective strategy for improving photocatalyst performance. In this experiment, Cu was introduced into perylenediimide supramolecules (PDIsm) to prepare one-dimensional Cu-dopped PDIsm (CuPDIsm), which was then combined with TiO2 to enhance photocatalytic performance. The integration of Cu in PDIsm increases visible light absorption and specific surface areas, leading to accelerated electron transfer. The migration of photo-induced electrons from CuPDIsm to TiO2 nanoparticles further enhances electron transfer and charge carrier separation, resulting in excellent photodegradation activity under visible light irradiation.
Article
Energy & Fuels
Xiang Chen, Dongdong Xia, Caifang Li, Cheng Luo, Xudong Jiang, Zhiyun Hu, Liying Wan, Lang Jiang, Chaowei Zhao, Weiwei Li
Summary: The electron-transport layer (ETL) plays a crucial role in the performance and stability of organic solar cells (OSCs). However, most organic ETLs have low conductivity, low electron mobility, and are difficult to modify. This study introduces a metal-organic complex, PDIN-Fc, based on PDIN modified by ferrocene, which shows improved charge transport performance and conductivity compared to PDIN. When used as the ETL in OSCs with PM6:L8-BO as the photoactive layer, PDIN-Fc achieves a remarkable power conversion efficiency of 18.45% and exhibits high light stability. This research demonstrates the effectiveness of incorporating metal complexes in the design of efficient ETLs, allowing for thickness insensitivity, good stability, and high-performance photovoltaic devices.
Article
Chemistry, Inorganic & Nuclear
Victoria G. Popova, Leonid V. Kulik, Rimma I. Samoilova, Dmitri V. Stass, Vasily V. Kokovkin, Evgeni M. Glebov, Alexey S. Berezin, Alexander S. Novikov, Aura Garcia, Hoang Tran Tuan, Raul D. Rodriguez, Maxim N. Sokolov, Pavel A. Abramov
Summary: We report the synthesis and characterization of organic-inorganic hybrid salts formed by perylene derivatives and polyoxometalates. These salts exhibit unique structures and properties, offering potential applications in optoelectronic devices and functional materials.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Smiti Rani Bora, Dhruba Jyoti Kalita
Summary: In this paper, a series of D-pi-A type oligomers were investigated for their structural and electronic properties. The studied compounds exhibit significant charge transport properties and show potential as candidates for application in organic solar cells.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
Ming Liu, Xianxian Ge, Xingjian Jiang, Daoyuan Chen, Fengyun Guo, Shiyong Gao, Qiang Peng, Liancheng Zhao, Yong Zhang
Summary: A novel PDI derivative, FPDI-2PDI, consisting of two PDI chromophores attached to the bay-position of fused PDI dimer, was developed and used as a guest electron acceptor in the PM6:Y6 system. The ternary device achieved significantly improved photovoltaic performance with increased Voc, Jsc, FF, and PCE compared to the control binary device.
Article
Chemistry, Physical
Ran Zhou, Hanpu Liang, Yifeng Duan, Su-Huai Wei
Summary: This paper proposes a novel mechanism for enhancing anharmonicity by forming a low-symmetry off-center ground state in two-dimensional chalcogenides. The in-plane rotational phonon mode introduces stronger anharmonicity in the distorted phase. The stability of different phases is determined by the ionicity and ionic size, and the anharmonicity can be tuned by controlling the strain-induced phase transition.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Intuon Chatratin, Baoying Dou, Su-Huai Wei, Anderson Janotti
Summary: Low p-type doping is a challenge for increasing the efficiency of CdTe thin-film solar cells. Previous calculations suggested high ionization energies for group-V acceptors, which resulted in self-compensation and limited hole concentration. However, recent experiments on CdTe single crystals showed that P, As, and Sb behave as shallow acceptors. Through hybrid functional calculations, it was found that the ionization energies decrease significantly with the supercell size. Including the effects of spin-orbit coupling and extrapolating to the dilute limit, it was determined that these impurities act as hydrogenic-like shallow acceptors, and AX centers do not limit p-type doping. Comparison with previous theoretical predictions and agreement with temperature-dependent Hall measurements were also discussed.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Editorial Material
Physics, Multidisciplinary
Su-Huai Wei, Jingbi You, Xudong Yang
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
(2023)
Article
Chemistry, Physical
Guilherme Ribeiro Portugal, Rodrigo Mantovani Ronchi, Sydney Ferreira Santos, Jeverson Teodoro Arantes
Summary: In this study, the general features of monoclinic (001) NaTaO3/BaBiO3 heterojunctions were theoretically investigated, exploring the influence of interface creation on their physicochemical properties. The results showed that a superlattice with 24 wt.% of BaBiO3 exhibited the desired electronic structure for photocatalytic reactions, with an intermediate band gap and highly dispersive energy levels. Increasing the number of BaBiO3 layers led to a semiconductor-to-metal transition and the formation of a high-mobility two-dimensional electron gas (2DEG) at the interface. This research highlights the importance of such nanojunctions for both photocatalysis and nanoelectronics applications.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Physical
Huimin Zhang, Yang Zhong, Chuying Ouyang, Xingao Gong, Hongjun Xiang
Summary: Layered LiMO2 (M = Co, Ni, and Mn) materials with distinctive layer structure are commonly used as cathode materials in lithium-ion batteries. In this study, a detailed investigation of LiNiO2, LiMnO2, and a half-doped material LiNi0.5Mn0.5O2 is performed using first-principles calculations and Monte Carlo simulations. The results reveal the most stable zigzag-type structure of LiNiO2 and different magnetic ground states in these three systems. The competition between short-range and long-range spin exchange interactions leads to a spiral order in LiNiO2, while the collinear antiferromagnetic state in LiMnO2 is determined by its nearest and next-nearest neighbor antiferromagnetic spin exchange interactions. On the other hand, the collinear ferrimagnetic state in LiNi0.5Mn0.5O2 is attributed to the ferromagnetic exchange interactions between nearest neighbor Ni-Ni and Mn-Mn pairs. This work demonstrates the relevance of different exchange interactions in these cathode materials to the performance of lithium-ion batteries.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Guilherme Ribeiro Portugal, Jeverson Teodoro Arantes
Summary: Accurately predicting the bandgap and band positions is crucial in investigating perovskite oxide nanostructures. The use of bulk-based scissors operator corrections has become popular due to the high computational cost of electronic structure techniques. This study systematically investigates the effectiveness of these corrections and the importance of dealing with surface-related defect states.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Akira Nagaoka, Koji Kimura, Artoni Kelvin R. Ang, Yasuhiro Takabayashi, Kenji Yoshino, Qingde Sun, Baoying Dou, Su-Huai Wei, Koichi Hayashi, Kensuke Nishioka
Summary: Point defect chemistry plays a crucial role in material properties and device performance. We directly observed the local structure of As dopant in CdTe single crystals using X-ray fluorescence holography (XFH). Our results revealed that As substitutes both Cd and Te sites. This study expands the understanding of point defects in II-VI semiconductors through a combination of experimental XFH and theoretical studies.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Physics, Multidisciplinary
Junyi Ji, Guoliang Yu, Changsong Xu, H. J. Xiang
Summary: In this paper, a theory of bilayer stacking ferroelectricity (BSF) is proposed, which explains the ferroelectric behavior in stacked layers of the same 2D material with different rotation and translation. The theory is supported by group theory analysis and first-principles simulations, and it provides a new perspective and a solid foundation for designing a variety of bilayer ferroelectrics. The study also highlights the potential application of manipulating the electric polarization in the bilayer.
PHYSICAL REVIEW LETTERS
(2023)
Article
Physics, Multidisciplinary
Jiabin Chen, Yang Li, Hongyu Yu, Yali Yang, Heng Jin, Bing Huang, Hongjun Xiang
Summary: Controlling magnetic properties using optical stimulation is not only interesting from a physics perspective, but also significant for practical applications like magneto-optical devices. Based on a simple tight-binding model, a general theory of light-induced magnetic phase transition in antiferromagnets is proposed, which has been confirmed by first-principles calculations on 2D van der Waals antiferromagnetic materials. The theory provides a new approach to manipulate 2D magnetism with high speed and superior resolution.
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
(2023)
Article
Physics, Applied
Gui Wang, Zhuang Ma, Jing-Wen Jiang, Jing-kai Yang, Yi-Ling Sun, Zheng-Fang Qian, Pu Huang, Peng Zhang, Su-Huai Wei
Summary: In this study, the crystal structures, electronic structures, and optical properties of two typical alkaline-earth metal nitrides (Mg2N and Be2N) were systematically investigated using first-principles calculations. The results show that Be2N has a crystal structure with R3 over bar m symmetry, making it a two-dimensional electride with unique physicochemical properties. On the other hand, Mg2N has a crystal structure with R3m symmetry, making it a zero-dimensional electride with a semiconducting band structure. These findings provide a deeper understanding of the crystal structures and physicochemical properties of electride materials such as Be2N and Mg2N.
PHYSICAL REVIEW APPLIED
(2023)
Article
Materials Science, Multidisciplinary
Zhi-Hao Wang, Xuan-Yan Chen, Zhen Zhang, Xie Zhang, Su -Huai Wei
Summary: Cuprous halides have been studied extensively, but their ground-state structures are still debated. Molecular dynamics simulations reveal off-center displacements of Cu atoms at finite temperatures, forming large complex Cu cluster structures in the absence of accurate exchange interactions. However, these structures become unstable when exchange interactions are included. Anharmonic off-center displacements are present at finite temperatures, but zinc blende remains the most thermodynamically favorable phase. These insights are crucial for understanding the anharmonic behavior of Cu atoms in various Cu-containing compounds.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Chemistry, Physical
Yang Zhong, Hongyu Yu, Xingao Gong, Hongjun Xiang
Summary: In this study, we propose a new framework called edge-based tensor prediction graph neural network that addresses the incompatibility of traditional invariant GNNs with directional properties. By expressing tensors as linear combinations of local spatial components projected on the edge directions of clusters with varying sizes, our framework is rotationally equivariant and satisfies the symmetry of local structures. We demonstrate the accuracy and universality of our framework by successfully predicting various tensor properties from first to third order. This work enables GNNs to step into the broad field of prediction of directional properties.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Physics, Multidisciplinary
Xuanyi Li, Changsong Xu, Boyu Liu, Xueyang Li, L. Bellaiche, Hongjun Xiang
Summary: A realistic first-principle-based spin Hamiltonian is constructed for the type-II multiferroic NiI2, which includes single ion anisotropy, isotropic Heisenberg terms, Kitaev interaction, and a biquadratic term. The model can reproduce the experimental helical ground state features and establish the relationship between Kitaev interaction and the multiferroicity of NiI2. Additionally, Monte Carlo simulations reveal three equivalent domains and different topological defects.
PHYSICAL REVIEW LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Yingwei Chen, Yali Yang, Changsong Xu, Hongjun Xiang
Summary: In this paper, a method of constraining spin directions by imposing a local parallel magnetic field is proposed. It is found that this method is more efficient in constraining spin directions than existing methods.
Article
Materials Science, Multidisciplinary
Mateus B. P. Querne, Jean M. Bracht, Juarez L. F. Da Silva, Anderson Janotti, Matheus P. Lima
Summary: Two-dimensional semiconductor materials have the potential for unconventional applications, and their properties are still being explored. In this study, the researchers used ab initio simulations to investigate a class of emerging 2D materials, and found that one structure has higher stability and different optoelectronic properties compared to another structure.
