Article
Chemistry, Physical
Puja Agarwala, Enrique D. Gomez, Scott T. Milner
Summary: This study presents a coarse-graining method for simulating conjugated polymers, allowing for faster and more accurate investigation of their structure and properties. The method is validated through simulations of donor and acceptor polymers, which reveal the influence of interface width and slow cooling on polymer morphology.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Polymer Science
Yu-Xuan Liu, Liang Wang, Ke Zhou, Hong-Bo Wu, Xiao-Bo Zhou, Zai-Fei Ma, Sheng-Wei Guo, Wei Ma
Summary: The alignment of small molecular acceptor, Y6, at the donor/acceptor interfaces in the bilayer devices can significantly improve the photovoltaic performance, leading to higher power conversion efficiency. In contrast, the molecular packing structure of PM6 layer has a negligible influence on the device performance due to its intrinsic semicrystalline nature.
CHINESE JOURNAL OF POLYMER SCIENCE
(2022)
Review
Chemistry, Multidisciplinary
Jinwei Zhao, Junyu Ren, Guang Zhang, Ziqiang Zhao, Shiyong Liu, Wandong Zhang, Long Chen
Summary: Covalent organic frameworks (COFs) with segregated donor-acceptor stacks provide pathways and channels for effective charge carrier transport. Significant progress has been made in the research of D-A COFs over the past decade, focusing on design principles, growing structural diversities, and promising application potentials.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
M. D. Shahjahan, Takuya Okamoto, Lata Chouhan, Bhagyashree Mahesha Sachith, Narayan Pradhan, Hiroaki Misawa, Vasudevanpillai Biju
Summary: In this study, we demonstrate the successful fabrication of multiple heterojunction structures in perovskite crystals using laser-assisted band gap engineering. This allows for efficient transport and trapping of photogenerated charge carriers. The developed donor-acceptor halide perovskites have potential applications in photovoltaic, photonic, and electronic devices.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Zhaoyang Yao, Xiangjian Cao, Xingqi Bi, Tengfei He, Yu Li, Xinyuan Jia, Huazhe Liang, Yaxiao Guo, Guankui Long, Bin Kan, Chenxi Li, Xiangjian Wan, Yongsheng Chen
Summary: By performing complete peripheral fluorination on a two-dimensional conjugation extended molecular platform of CH-series small molecular acceptors (SMAs), an acceptor of CH8F with eight fluorine atoms surrounding the molecular backbone was obtained. This method improves the ordering of molecular packings, reduces exciton binding energies, and achieves an efficiency of 18.80% for D18:CH8F-based organic solar cells, which is better than the efficiency of 17.91% for CH6F-based ones.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Energy & Fuels
Hong Zhang, Xuning Zhang, Yanxun Li, Gaosheng Huang, Wenna Du, Jianwei Shi, Boxin Wang, Shilin Li, Tianze Jiang, Jianqi Zhang, Qian Cheng, Jieyi Chen, Bing Han, Xinfeng Liu, Yuan Zhang, Huiqiong Zhou
Summary: Molecular doping is an effective method to tune the optoelectronic properties of organic semiconductors. Sequential interfacial doping in bilayer devices can improve the device performance by enhancing carrier mobility and charge transfer between the donor and the acceptor.
Article
Chemistry, Multidisciplinary
Chenyu Han, Jianxiao Wang, Liangliang Chen, Jingfei Chen, Long Zhou, Pengchao Wang, Wenfei Shen, Nan Zheng, Shuguang Wen, Yonghai Li, Xichang Bao
Summary: This study investigates the impact of A/A and D/A interactions on the performance of organic solar cells by designing small molecular acceptors with different end caps. It reveals the synergistic or balancing effect of D/A and A/A interactions on the efficiency of bulk-heterojunction interfaces in organic solar cells.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Thomas P. Chaney, Andrew J. Levin, Sebastian A. Schneider, Michael F. Toney
Summary: Precise control of the complex morphology of organic photovoltaic bulk heterojunction (BHJ) active layers is crucial for improving power conversion efficiency. The interfaces between electron donor and acceptor molecules, where charge separation and charge recombination occur, are of particular interest. The mixed phase at these interfaces, critical for unraveling the importance of charge separation and recombination processes, has been extensively studied in polymer:fullerene systems but remains poorly understood in state-of-the-art polymer:non-fullerene acceptor blends.
MATERIALS HORIZONS
(2022)
Article
Materials Science, Multidisciplinary
Lingxia Xu, Yiwen Ji, Wenjing Wang, Luxia Wang, Kun Gao
Summary: This work theoretically clarifies the impact and quantitative correlations of acceptor molecule aggregation on energy/charge transfer dynamics in organic solar cells. The aggregation of acceptor molecules is shown to favor energy transfer while suppressing charge transfer, providing a direction for reducing voltage loss in OSCs by effectively converting donor excitation into acceptor excitation.
ORGANIC ELECTRONICS
(2022)
Article
Chemistry, Multidisciplinary
Hui Chen, Tingxing Zhao, Long Li, Pu Tan, Hanjian Lai, Yulin Zhu, Xue Lai, Liang Han, Nan Zheng, Liang Guo, Feng He
Summary: By utilizing the quasiplanar heterojunction (Q-PHJ) structure, an organic solar cell (OSC) based on BTIC-BO-4Cl demonstrates high efficiency comparable to traditional bulk heterojunction (BHJ) OSCs. This study suggests that the Q-PHJ architecture is suitable for specific donors and acceptors, offering an alternative approach to photovoltaic material design and device fabrication.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Hamas Tahir, Naresh Eedugurala, Sheng-Ning Hsu, Paramasivam Mahalingavelar, Brett M. Savoie, Bryan W. Boudouris, Jason D. Azoulay
Summary: Open-shell conjugated polymers (CPs) offer new opportunities for emerging technologies due to their unique electronic and spin structures. In this study, the connections between molecular, electronic, and solid-state transport in a high-spin donor-acceptor CP were investigated. It was found that a giant negative magnetoresistance (MR) was achieved in the CP thin-film device at low temperatures, surpassing the performance of all other organic materials. As the temperature increased, the negative MR decreased and became positive, which correlated with the electronic and spin structure of the CP.
ADVANCED MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Yeqing Xia, Weifeng Zhang, Shuai Yang, Liping Wang, Gui Yu
Summary: Covalent organic frameworks (COFs) are new organic porous materials with pre-designable topology, adjustable pore size, and abundant active sites. Donor-acceptor (D-A) type COFs, synthesized by introducing D and A units into the COFs backbone, combine the advantages of D-A type polymers with the unique features of COFs. This review outlines the synthetic strategies of D-A type COFs, summarizes their applications in catalytic reactions, photothermal therapy, and electronic materials, and presents the current challenges and new directions for their development.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yingyao Zhang, Longhui Deng, Yongjoon Cho, Jungho Lee, Naoyuki Shibayama, Zilong Zhang, Can Wang, Zhenyu Hu, Jing Wang, Feiyan Wu, Lie Chen, Yitian Du, Fangbin Ren, Changduk Yang, Peng Gao
Summary: In this work, the internal mechanism of regioregularity on thermoelectric performances in donor-acceptor type polymers is studied. It is found that higher molecular structure regularity can lead to better thermoelectric performances. However, the regular backbone also implies lower miscibility with a dopant, negatively affecting thermoelectric performance. A trade-off between doping efficiency and miscibility plays a vital role in organic thermoelectric materials.
Article
Chemistry, Physical
Jie Kong, Wei Zhang, Xiaomin Zhang, Bo Liu, Yang Li, Andong Xia
Summary: Understanding the charge transfer/separation processes in donor-pi-acceptor chromophores is important for improving the performance of dye-sensitized solar cells. In this study, two newly synthesized molecules, CS-14 and CS-15, were investigated for their intramolecular charge transfer dynamics. The results showed that the CT/CS characters of the dyes were influenced by solvent polarity. CS-15 exhibited better planarization and slower charge recombination, leading to higher charge migration efficiency in DSSCs.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Maria Fumanal
Summary: The design of a functional 2D-COF with intramolecular singlet fission capabilities is achieved through the investigation and application of the donor-acceptor copolymer strategy.
CHEMICAL COMMUNICATIONS
(2023)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)