Article
Chemistry, Multidisciplinary
Ziyun Huang, Ruimin Zhou, Min Lv, Hao Zhang, Chen Yang, Yanan Shi, Yi Tang, Jianqi Zhang, Kun Lu, Zhixiang Wei
Summary: This study introduces a new method to improve the performance of all-small-molecule organic solar systems through ternary strategies, incorporating a small amount of the IDIC acceptor into a ZR1-Cl : IDIC-4Cl based binary system. Results show that the good miscibility enabled by two structurally similar acceptors can enhance short circuit current, open circuit voltage, and fill factor, thereby increasing power conversion efficiency.
MATERIALS CHEMISTRY FRONTIERS
(2021)
Article
Multidisciplinary Sciences
Xian'e Li, Qilun Zhang, Jianwei Yu, Ye Xu, Rui Zhang, Chuanfei Wang, Huotian Zhang, Simone Fabiano, Xianjie Liu, Jianhui Hou, Feng Gao, Mats Fahlman
Summary: Energy level alignment at donor-acceptor heterojunctions is crucial for charge generation and recombination in organic photovoltaic devices. This study systematically investigates the energy level alignment and its variation at different interfaces. Contrary to previous assumptions, significant vacuum level shifts are observed at the interfaces, resulting in reduced interfacial energetic offsets and increased charge transfer state energies.
NATURE COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Jun Zan, Yujuan Huang, Huiqin Cui, Jianbin Chen, Longlong Zhang
Summary: In donor-acceptor (D-A) heterojunction polymer solar cells, photocreated excitons evolve into the charge-transfer (CT) state at D/A interfaces. In some cases, the exciton can also trap one charge by forming a trion state. The mechanisms of charge transfer and separation for these trions at D/A interfaces are still not fully understood but they are crucial for photovoltaic performance. In this study, the electronic properties of the trion-CT state were theoretically investigated using a tight-binding model. The results show that the interfacial trion-CT state remains a bound state with one electron transferring to the acceptor and one exciton remaining on the donor. The amount of charge transfer can be adjusted by intrinsic factors including charge delocalization, D-A coupling strength, electron-lattice and electron-electron interactions, and the D-A energetic offset. Charge separation of the trion-CT state under an electric field was also studied, and the results suggest that the trion-CT state is harder to dissociate compared to the exciton-CT state.
ORGANIC ELECTRONICS
(2023)
Article
Energy & Fuels
Ganesh D. Sharma, Rakesh Suthar, A. A. Pestrikova, A. Y. Nikolaev, F. C. Chen, M. L. Keshtov
Summary: Ternary polymer solar cells with two polymers and one non-fullerene small molecule acceptor showed improved efficiency compared to binary active layers. Optimization of weight ratios between donors, solvent vapor annealing, and balanced charge transport contributed to increased power conversion efficiency.
Article
Materials Science, Multidisciplinary
Dhanasekaran Vikraman, Sajjad Hussain, Hailiang Liu, Syed Hassan Abbas Jaffery, K. Karuppasamy, Jun-Ho Lee, A. Kathalingam, Jongwan Jung, Hyun-Seok Kim
Summary: This paper introduces a facile solution route to fabricate MoTe2 grain nano-domains for hybrid polymer heterojunction solar cells and photodetectors. The effects of different MoTe2 nanostructure proportions on the performance of solar cells and photodetectors were investigated. Maximum power conversion efficiency of 8.94% was achieved for solar cells with 10 vol% MoTe2 nanostructure inclusion. A fabricated photodetector using 10 vol%-MoTe2 @PBDB-T:ITIC film achieved maximum detectivity of 2.62 x 10(10) Jones under 656 nm laser source.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Chemistry, Physical
Xin Zong, Yawen Yang, Sun Yin
Summary: In organic solar cells (OSCs), the nonradiative voltage loss (& UDelta;V nr) is identified as a critical factor for the lower open-circuit voltage. A five-state model is proposed to explore the energy structures of spin states and reduce & UDelta;V nr in this study. The findings show that the spin singlet state for LE should have a lower energy than the triplet state to minimize & UDelta;V nr.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Philipp Marlow, Felix Manger, Karen Fischer, Christian Sprau, Alexander Colsmann
Summary: This research elucidates the mechanism behind the formation of stable P3HT dispersions, revealing that electrostatic effects play a dominant role in nanoparticle growth and dispersion stability. The study also shows that additional charges can be generated by light to enhance the electrostatic dispersion stability. This research provides a new approach for the fabrication of organic solar cells and optoelectronic thin-film devices.
Article
Chemistry, Physical
Ana L. Montero-Alejo, Felipe Barria-Caceres, Lucas Lodeiro, Eduardo Menendez-Proupin
Summary: In this study, density functional theory calculations were used to investigate the influence of fullerene derivatives as an electron transport layer in inverted hybrid perovskite solar cells. It was found that only the perovskite surface terminated in a layer rich in methylammonium iodide provides electron transport without energy barriers for fullerene derivatives, while the lead iodide (PbI2)-terminated surface is not passivated with fullerene derivatives. The surface state disappears if the PbI2-terminated surface is treated with ammonium salts or zwitterionic compounds. Thus, the optimal design of perovskite solar cells should consider the barrier-free electron transport between interfaces.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Jiaxiu Man, Zhiyong Liu
Summary: In this study, ternary polymer solar cells (PSCs) were constructed using Y6 and BTP-eC9 blends as acceptors and D18-Cl as a donor, leading to improved power conversion efficiency (PCE). BTP-eC9, compared to Y6, exhibited a red-shifted absorption peak, resulting in the optimized ternary PSCs having the highest short-circuit current density (JSC). Additionally, BTP-eC9 showed a shallower LUMO level and played a role in broadening the energy level difference, contributing to a higher open-circuit voltage (V-OC) in the ternary PSCs. Furthermore, the blend of Y6 and BTP-eC9 as acceptors enhanced the crystallinity and improved the surface and bulk morphology of the ternary films, leading to enhanced charge carrier mobility and suppressed charge carrier recombination.
ACS APPLIED ENERGY MATERIALS
(2022)
Review
Chemistry, Physical
Wei Liu, Xiang Xu, Jun Yuan, Mario Leclerc, Yingping Zou, Yongfang Li
Summary: Recent advancements in organic solar cells have been achieved with the introduction of non-fullerene acceptors (NFAs), which offer a wide absorption range and easily tunable energy levels. Efficient OSCs rely on good donor-acceptor compatibility, morphological control, and device engineering. Researchers have summarized design and synthesis strategies for NFAs, as well as proposed innovative solutions for material and device engineering to advance the development and applications of OSCs.
ACS ENERGY LETTERS
(2021)
Article
Chemistry, Physical
Z. Wu, S. Lee, S. Y. Jeong, M. H. Jee, H. G. Lee, C. Lim, C. Wang, B. J. Kim, H. Y. Woo
Summary: The synthesis of two fullerene-non-fullerene hybrid acceptors shows potential for improving the efficiency of organic solar cells, leading to higher power conversion efficiencies by enhancing the short-circuit current density and fill factor.
MATERIALS TODAY ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Xin Yu, Hui Lin, Minglang Li, Benteng Ma, Ruixuan Zhang, Xiaoyang Du, Caijun Zheng, Gang Yang, Silu Tao
Summary: This study investigates the impact of introducing fullerene acceptor PC71BM into efficient NFA systems on the performance of solar cells, and finds that it can effectively improve the driving force for charge transfer, thus enhancing the efficiency and stability of the solar cells.
ORGANIC ELECTRONICS
(2022)
Article
Chemistry, Multidisciplinary
Katarina Gugujonovic, Felix Mayr, Bekele Hailegnaw, Stefan Poellner, Rene Zahrhuber, Alexander Planer, Chuan-Hsin Wang, Chain-Shu Hsu, Markus Clark Scharber
Summary: Wide-band gap absorber materials, especially perovskites, are crucial for efficient tandem photovoltaic devices. This study investigates the use of a cross-linkable fullerene derivative as a cathodic interlayer in wide-band gap perovskite solar cells. The application of the interlayer leads to increased open-circuit voltage by promoting fast electron transfer and reducing non-radiative losses.
MONATSHEFTE FUR CHEMIE
(2023)
Article
Engineering, Environmental
Wen-Qin Zhao, Yang Liu, Zi-Xing Zheng, Liang Ma, Kuang-Wei Xiong, Xiang-Bai Chen, Qu-Quan Wang
Summary: In this study, plasmonic PbS/Cu2-xS/CdS polyhedral heterojunctions were designed and prepared for efficient photocatalysis. The polyhedral hybrids exhibit excellent light absorption due to the synergistic effect of plasmonic resonance and bandgap excitations. The different work functions and appropriate band arrangements of the three semiconductors create a double Z-scheme band structure, enabling efficient charge transfer and separation. Furthermore, the polyhedral hybrids show excellent photothermal conversion and photothermal-assisted photocatalysis.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Polymer Science
Washat Ware, Tia Wright, Yimin Mao, Shubo Han, Jessa Guffie, Evgeny O. Danilov, Jeromy Rech, Wei You, Zhiping Luo, Bhoj Gautam
Summary: Research shows that tuning aggregation in polymer blends can optimize charge generation, which is beneficial for the design of highly efficient organic photovoltaic devices.
Article
Chemistry, Physical
Jia Wei, Yuanzuo Li, Peng Song, Yanhui Yang, Fengcai Ma
Summary: The study shows that with the increase of polymerization degree, charge transfer in D-A-type triphenylamine derivatives mainly occurs between groups in the middle position of the molecular chain during one (two)-photon absorption processes. The polymerization effect can effectively enhance electronic transmission capability, second hyperpolarizability, and optical performance, providing important guidance for molecular design and improving material properties.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Energy & Fuels
Dongpeng Zhao, Reza Medi Saputra, Peng Song, Yanhui Yang, Yuanzuo Li
Summary: This study designed four high-efficiency D-x-A type organic dyes and built a global evaluating model to enhance molecular photoelectric performances by introducing graphene quantum dots (GQDs). The incorporation of GQDs resulted in improved light-harvesting efficiency, charge transfer performance, and regeneration ability, leading to increased photocurrent and power conversion efficiency. The experimental data verified the effectiveness of the model in evaluating molecular photoelectric performance.
Article
Chemistry, Physical
Lingling Wang, Qilei Yang, Yuanzuo Li, Siying Wang, Fengjian Yang, Xiuhua Zhao
Summary: Based on density functional theory calculations, the antioxidant activity of (+)-Catechin and its derivatives were explored in gas and solvent phases. Results show that in gas phase, the antioxidant reaction tends towards the HAT mechanism, while in solvents it prefers the SPLET mechanism. The introduction of electron-donating groups can improve antioxidant activity.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Optics
Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li
Summary: A comprehensive study of the substitution effects on 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone (HPQ) was conducted using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Different electronic substituents, including ?NH2 and ?CN, were investigated, revealing significant impacts on the excited-state intramolecular proton transfer (ESIPT) process and photophysical behaviors of HPQ. The substitutions of ?NH2 and ?CN resulted in larger Stokes shifts and reproduced dual fluorescence property, enhancing intramolecular hydrogen bonds (IHBs) in the S1 state.
JOURNAL OF LUMINESCENCE
(2021)
Article
Energy & Fuels
Zifu Zang, Qungui Wang, Peng Song, Fengcai Ma, Yuanzuo Li
Summary: Efficient non-fullerene acceptors have shown promising performance in organic solar cells compared to fullerene-based acceptors. The study on dithienothiophen[3.2-b]-pyrrolo-benzothiadiazole and its derivatives demonstrated that designed BDPN-4Cl exhibited superior photoelectric parameters and electron transport ability, with structure modification at the end positions showing a synergistic effect on performance. These findings suggest viable strategies for further improving NFAs in OSCs.
Article
Spectroscopy
Changjiao Shang, Yunjian Cao, Zhuqi Shao, Chaofan Sun, Yuanzuo Li
Summary: This study comprehensively explored the solvent effects on the excited-state intramolecular proton transfer (ESIPT) and photophysical properties of a fluorescent dye. It was found that increasing solvent polarity weakened the intramolecular hydrogen bond intensity and affected the ESIPT process, while molecular configuration torsion could regulate the fluorescence intensity by aggravating the twisted intramolecular charge transfer (TICT) state. This theoretical research provides valuable guidance for controlling the photophysical behavior of compounds by altering solvent polarity.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Reza Medi Saputra, Canpu Yang, Dongpeng Zhao, Xin Zheng, Yuanzuo Li
Summary: The theoretical investigation of four organic dyes in dye-sensitized solar cells suggests that the AP27 molecule with CPDT-bridge and BTZ auxiliary acceptor has better photoelectric properties, offering a promising design for improving the PCE of DSSC.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Organic
Zifu Zang, Zhijian Chen, Jiaoyang Wang, Peng Song, Yuanzuo Li
Summary: This study investigates the effect of core units on the structure-property relationship of five donor-acceptor-donor (D-A-D) hole transport materials (HTMs). It is found that HTM-PT exhibits good planarity and solubility, a smaller bandgap, and higher hopping rate and mobility compared to other designed HTMs. Charge transfer analysis reveals that HTM-PT has a larger intramolecular charge transfer amount and charge transfer distance, which contributes to a larger short-circuit current.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2022)
Article
Spectroscopy
Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li
Summary: In this study, the effects of atomic electronegativity on the competitive double excited-state intramolecular proton transfer reactions and photophysical characteristics of uralenol were systematically explored. The weakening of atomic electronegativity enhanced intramolecular hydrogen bonds and promoted the proton transfer process, which is beneficial for developing novel fluorophores based on ESIPT behavior in the future.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Zifu Zang, Ying Yu, Peng Song, Fengcai Ma, Yuanzuo Li
Summary: This study systematically investigated and designed several configurations of nonfused acceptors at the micro level. The designed DBPT series exhibited narrower gaps, broader absorption range, larger electron-accepting power, and improved charge separation. The PBDB-T/DBPT-4F device showed a better power conversion efficiency of 14.69% due to improved interfacial transfer properties.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Energy & Fuels
Kaiyan Zhang, Zhengqing Wei, Peng Song, Fengcai Ma, Yuanzuo Li
Summary: This study investigates the impact mechanism of fluorination on the photoelectric properties of organic solar cells (OSCs) using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The results provide insights into the influence of specific fluorine atom substitution on the structure, spectrum, electrochemical parameters, charge transfer, and photovoltaic properties of conjugated polymers, offering a theoretical guideline for the molecular fluorination modification strategy of excellent OSCs.
Article
Energy & Fuels
Canpu Yang, Peng Song, Fengcai Ma, Yuanzuo Li
Summary: This study investigates the photovoltaic characteristics and panchromatic photocatalysis of monomer and bithiophene-chlorophyll dyad-based systems. The research explains the optical properties and electron transport capacity of these dyes by examining various factors such as geometry, electronic structure, electron injection, recombination, charge transfer, dye aggregation, and light-harvesting. The results show that the original 3,3'-dithioalkyl-2,2'-bithiophene (SBT) molecule performs the best in terms of photovoltaic performance, with enhanced J(SC) and V-OC. In terms of molecular design, the designed dyads exhibit extended absorption range, prolonged excited lifetimes, and noticeable electron transfer ability. The study also highlights the importance of factors such as interfacial interaction, electron transfer process, recombination distance, inhibition of dye aggregation, and regenerative interaction energy in achieving better photocurrent response.
Article
Multidisciplinary Sciences
Dehao Sun, Canpu Yang, Tao Liu, Yuanzuo Li
Summary: This study investigates the photovoltaic properties of three metal-free organic sensitizers, based on a naphtho[2,3-d][1-3]triazole auxiliary acceptor and various dithienoheterocycles as p-conjugated bridges, using density functional theory (DFT)/time-dependent DFT methods. The influence of different p-bridges on the dyes' performance is analyzed, and the introduction of graphene quantum dots is found to improve photoelectric performance. This research provides a reasonable explanation for experimental results and a method to regulate the performance of dye-sensitized solar cells.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Chemistry, Physical
Canpu Yang, Peng Song, Reda M. El-Shishtawy, Fengcai Ma, Yuanzuo Li
Summary: This study investigated the performance of single and double fence porphyrins in dye-sensitized solar cells, revealing that the double fence porphyrin molecule exhibits better photovoltaic performance. Introduction of fluorine atoms in newly designed molecules significantly improved photovoltaic parameters, resulting in enhanced power conversion efficiencies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Yunjian Cao, Lingling Wang, Ziqi Liu, Chaofan Sun, Yuanzuo Li
Summary: A fluorescent probe based on twisted intramolecular charge transfer (TICT) and excited state intramolecular proton transfer (ESIPT) was designed and synthesized for the detection of H2S and biothiols. The investigation of the geometric structures and fluorescence properties of the probe and its product after adding H2S/biothiols revealed the existence of the ESIPT process and explained the phenomenon of single fluorescence peak. The results provide a theoretical reference for the development of novel fluorescent probes.
NEW JOURNAL OF CHEMISTRY
(2021)
