Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Applied
Thibault Pariat, Pauline M. Verite, Denis Jacquemin, Julien Massue, Gilles Ulrich
Summary: A dual-emissive fluorophore, HBBODipic, with an Excited-State Intramolecular Proton Transfer (ESIPT) process has been described. It has been used for generating panchromatic white-emission and ratiometric detection of substrates.
Article
Chemistry, Multidisciplinary
J. Patrick Zobel, Anna M. Wernbacher, Leticia Gonzalez
Summary: The mechanism of reverse intersystem crossing (rISC) in metal-based TADF emitters is still not clear, as the small singlet/triplet energy gaps necessary for thermal rISC in donor-acceptor systems with charge-transfer excited states have spin-orbit couplings that are too small for effective rISC. In this study, the first nonadiabatic dynamics simulation of rISC process in a carbene-copper(I)-carbazolyl TADF emitter is reported. Efficient rISC on a picosecond time scale is demonstrated, involving an intermediate higher-lying triplet state of metal-to-ligand charge transfer character ((MLCT)-M-3) that enables large spin-orbit couplings with the lowest singlet charge transfer state. The mechanism is completed in the S-1 state where the complex can return to a co-planar coordination geometry with high fluorescence efficiency.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Physics, Applied
Shukai Yao, Babak Anasori, Alejandro Strachan
Summary: 2D rare-earth metal carbides (MXenes) with novel electronic and magnetic properties and potential as scalable 2D magnets were investigated. The effect of the U parameter on the stability and magnetism of different termination sites was studied. It was found that Mo2NdC2O2 and Mo2NdC2(OH)(2) exhibited magnetic properties regardless of termination and Hubbard U value.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Thibault Pariat, Maxime Munch, Martyna Durko-Maciag, Jaroslaw Mysliwiec, Pascal Retailleau, Pauline M. Verite, Denis Jacquemin, Julien Massue, Gilles Ulrich
Summary: HBX fluorophores are well-known for their synthetic versatility, photostability, and strong solid-state fluorescence. However, their performance is heavily quenched in solution due to efficient non-radiative pathways. In this study, a simple structural modification of the heteroring in HBX dyes led to significant changes in emission color, dual emission engineering, and fluorescent quantum yield, showing promising abilities as bright dual-state emitters in both solution and solid state.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Stefan Juetten, Thomas Bredow
Summary: The transformation of Ti3O5 from the metastable lambda-phase to the stable beta-phase can be induced by external pressure, irradiation, or electric current. A recent study has revealed a selection rule for the photoinduced phase transition, showing that the transition only occurs when the pump pulse is applied to the ab plane. In this theoretical study, the possible reasons for this phenomenon are investigated, and the relative free energy of different phases under external pressure is calculated using density functional theory (DFT). The phase transition process is further examined by considering the formation and propagation of a beta-phase front in lambda-Ti3O5. The results confirm that phase transitions involving the ab interface are energetically favored, providing a rationalization for the experimental findings. The effect of pressure on the phase transition is attributed to the softening of specific phonon modes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Xiangyan Luo, Yixin Wang, Zean Tian, Jiajun Ma, Hong Yu, Quan Xie
Summary: This paper explores the stability and physical properties of double-walled carbon nanotubes and the bilayer graphene obtained from their unfolding. It examines the influence of tube diameter and chiral index on the stability and metallization trend of carbon nanotubes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Applied
Assia Tafrioucht, Jad Rabah, Krystyna Baczko, Helene Fensterbank, Rachel Meallet-Renault, Gilles Clavier, Francois Couty, Emmanuel Allard, Karen Wright
Summary: An easily synthesized alpha-hydroxy-beta-azidotetrazole scaffold was used to build a three dimensional polychromic system, which exhibited notably efficient energy transfer values.
Article
Materials Science, Multidisciplinary
Niels Ehlen, Yannic Falke, Boris V. Senkovskiy, Timo Knispel, Jeison Fischer, Oliver N. Gallego, Cesare Tresca, Maximilian Buchta, Konstantin P. Shchukin, Alessandro D'Elia, Giovanni Di Santo, Luca Petaccia, Dmitry Smirnov, Anna Makarova, Gianni Profeta, Thomas Michely, Alexander Grueneis
Summary: This study demonstrates the orbital-selectivity of Fe doping in epitaxial MoS2 using angle-resolved photoemission spectroscopy (ARPES) and further validates it through other experiments and calculations. The results show that dopants with complex d-orbital structure interact with MoS2 bands in an orbital-sensitive manner.
Article
Chemistry, Physical
Zhilong Wang, Qingxun Wang, Yanqiang Han, Yan Ma, Hua Zhao, Andrzej Nowak, Jinjin Li
Summary: This study successfully predicted the high-precision band gaps of 1,503 binary metallic oxides, nitrides, and sulfides using a deep learning model; transfer learning was employed to train the model with less than 5% of the dataset and predict the band gaps of the rest of the structures; this work demonstrates the feasibility of transfer learning in band gap prediction, with a computation speed significantly faster than traditional methods.
ENERGY STORAGE MATERIALS
(2021)
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Delin Kong, Feng Tian, Yingying Xu, Shaoqun Zhu, Zetong Yu, Lefeng Xiong, Peipei Li, Huiyun Wei, Xinhe Zheng, Mingzeng Peng
Summary: In addition to three-dimensional structures, polar semiconductor heterostructures are developing towards two-dimensional scale with mix-dimensional integration for novel properties and multifunctional applications. In this study, 2D Janus MoSSe and 3D wurtzite GaN polar semiconductors were stacked to form MoSSe/GaN polar heterostructures by polarity configurations. The polarity reversal of GaN in contact with Janus MoSSe and strain modulation were utilized to enhance the structural stability and tune the electronic energy band profiles of the heterostructures.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Yang Shao, Huub J. M. de Groot, Francesco Buda
Summary: The study focuses on improving the performance of dye-sensitized photoelectrochemical cell (DS-PEC) devices by tailoring the four-photon water oxidation half-reaction and using a Ru-based water oxidation catalyst (WOC) covalently bound to NDI dye functionalities to create a two-channel model. This model enables two separate parallel electron-transfer channels in the catalytic cycle, leading to the development of novel high-efficiency supramolecular complexes for DS-PEC devices. The proposed photocatalytic cycle of the two-channel model provides insight for building and conserving spin multiplicity as a design principle along the reaction coordinate.
Article
Materials Science, Multidisciplinary
Sasaank Bandi, C. A. Marianetti
Summary: Computing phonons accurately in systems with sensitive phonons remains a challenge despite being considered a solved problem. In this study, the lone irreducible derivative (LID) and bundled irreducible derivative (BID) approaches are used to overcome existing inadequacies. A condition number optimized basis for BID is derived, and a hybrid LID-BID approach is formulated. The results show significant improvements over previous calculations, and the methods can be applied to niche systems of interest and high-throughput approaches.
Article
Chemistry, Physical
KatelynM. Duncan, Hannah M. Byers, Madaline E. Houdek, Simon K. Roy, Austin Biaggne, Matthew S. Barclay, Lance K. Patten, Jonathan S. Huff, Donald L. Kellis, Christopher K. Wilson, Jeunghoon Lee, Paul H. Davis, Olga A. Mass, Lan Li, Daniel B. Turner, John A. Hall, William B. Knowlton, Bernard Yurke, Ryan D. Pensack
Summary: In this study, the electronic structure and excited-state dynamics of monomers and aggregates of four asymmetric polymethine dyes templated via DNA were characterized. The asymmetric polymethine dye monomers exhibited large transition dipole moments (mu), appreciable static dipole moment differences (Delta d), and long excited-state lifetimes (tau(p)). Dye Dy 754 displayed the strongest propensity for aggregation and exciton delocalization, with promising values of the excitonic hopping parameter (J).
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Optics
Fanchao Meng, Xiaoting Zhao, Jinmin Ding, Yingli Niu, Xinghua Zhang, Mateusz Smietana, Ryszard Buczynski, Bo Lin, Guangming Tao, Lvyun Yang, Xin Wang, Shuqin Lou, Xinzhi Sheng, Sheng Liang
Summary: The study predicts the fundamental mode confinement loss of anti-resonant hollow-core fiber using a machine learning classification task. The proposed method efficiently predicts the magnitude of CL with a short computation runtime, showing potential for application beyond efficient prediction of CL.
Review
Chemistry, Physical
Yingli Niu, Xiangyu Bu, Xinghua Zhang
Summary: The application of single chain mean-field theory on semiflexible chain brushes is reviewed, focusing on the worm-like chain model. SCMFT is found to be more applicable to the WLC model than the commonly used GC model due to different algorithmic complexities. In SCMFT, the ensemble average of quantities is obtained by sampling chain conformations, with precision controlled by the number of bonds and conformations used.
Article
Engineering, Electrical & Electronic
Xiaoting Zhao, Hongbin Sun, Bo Lin, Hongmin Zhao, Yingli Niu, Xiang Zhong, Yidan Wang, Yiming Zhao, Fanchao Meng, Jinmin Ding, Xinghua Zhang, Liang Dong, Sheng Liang
Summary: This paper proposes a novel method using Markov Transition Fields and deep learning to classify vibration events and measure vibration frequency. The method converts the normalized time series of a signal detected by phi-OTDR into MTF images, which are then classified using convolutional neural networks and fully connected neural networks. The experimental results demonstrate the effectiveness of this low-cost and fast method.
IEEE SENSORS JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Guiying He, Lauren M. Yablon, Kaia R. Parenti, Kealan J. Fallon, Luis M. Campos, Matthew Y. Sfeir
Summary: Singlet fission is an important mechanism for exciton multiplication in organic chromophores. Understanding its dynamics in block copolymers (BCPs) is crucial for designing effective optoelectronic devices. In this study, we designed diblock copolymers with a specific structure to facilitate exciton transport along the BCP chain. By quantifying the yields of key energy transfer steps, we gained valuable insights into exciton transport at critical length scales between bulk crystalline systems and small-molecule dimers.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Optics
Fanchao Meng, Xiaoting Zhao, Jinmin Ding, Yingli Niu, Xinghua Zhang, Lvyun Yang, Xin Wang, Shuqin Lou, Xinzhi Sheng, Guangming Tao, Sheng Liang
Summary: In this work, extremely low confinement-loss (CL) anti-resonant fibers (ARFs) are obtained via swarm intelligence, particularly the particle swarm optimization (PSO) algorithm. The results demonstrate that the optimal ARF structures realized by the PSO algorithm differ from those reported in previous literature, highlighting the acceleration and new insights provided by swarm intelligence in ARF design.
Article
Chemistry, Multidisciplinary
Lauren M. Yablon, Samuel N. Sanders, Ken Miyazaki, Elango Kumarasamy, Guiying He, Bonnie Choi, Nandini Ananth, Matthew Y. Sfeir, Luis M. Campos
Summary: The study investigates the impact of twist angle on singlet fission and triplet pair recombination dynamics in pentacene dimers, finding that increasing dihedral angle decreases singlet fission rates and significantly reduces triplet recombination rates. Temperature-dependent optical studies combined with theoretical calculations reveal that the decrease in recombination rates is due to diminished nonadiabatic coupling between singlet and ground states. The results underscore the importance of twist angle in designing systems with rapid singlet fission and prolonged triplet pair lifetimes in pentacene dimers.
MATERIALS HORIZONS
(2022)
Article
Chemistry, Multidisciplinary
Guiying He, Kaia R. Parenti, Luis M. Campos, Matthew Y. Sfeir
Summary: Singlet fission refers to the process of generating two triplet excitons from a single absorbed photon. However, there are ambiguities in this definition due to the complexity of double triplet states and their interconversion processes. Traditional models depict singlet fission as a sequential two-step conversion, but they overlook the possibility of directly harvesting energy from coupled triplet pairs. This study demonstrates the direct extraction of individual triplet excitons from bound triplet pairs and quantifies the energy harvesting efficiency using unique spectral and kinetic features.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Yi Zeng, Yingli Niu, Qian Peng, Xiaoyan Zheng
Summary: This study investigates the mechanism behind the nonmonotonic variation of luminescence efficiency in organic molecules under extra pressure. The results suggest that the change in radiative decay rate constant and nonradiative decay rate constant is responsible for the observed variation.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Engineering, Electrical & Electronic
Jie Zhang, Xiaoting Zhao, Yiming Zhao, Xiang Zhong, Yidan Wang, Fanchao Meng, Jinmin Ding, Yingli Niu, Xinghua Zhang, Liang Dong, Sheng Liang
Summary: An unsupervised-learning method for events-identification in phi-OTDR fiber-optic distributed vibration sensor is proposed in this paper. Different vibration-events, including blowing, raining, direct and indirect hitting, and noise-induced false vibration, are clustered using the k-means algorithm. An equivalent classification accuracy of 99.4% is achieved compared to the actual classes of vibration-events in the experiment. With a cluster-number of 3, the maximal Calinski-Harabaz index and Silhouette coefficient are obtained as 2653 and 0.7206, respectively. The research findings show that the clustering method is effective for events-identification in phi-OTDR without any prior labels, providing an interesting application of unsupervised-learning in self-classification of vibration-events for phi-OTDR.
OPTICAL AND QUANTUM ELECTRONICS
(2022)
Article
Chemistry, Multidisciplinary
Kaia. R. R. Parenti, Rafi Chesler, Guiying He, Pritam Bhattacharyya, Beibei Xiao, Huaxi Huang, Daniel Malinowski, Jocelyn Zhang, Xiaodong Yin, Alok Shukla, Sumit Mazumdar, Matthew. Y. Y. Sfeir, Luis. M. M. Campos
Summary: Quantum interference is crucial in organic molecular electronics and can be predicted using graphical models. In this study, we investigated its application in intramolecular singlet-fission compounds and found that destructive interference leads to slower triplet pair formation.
Article
Spectroscopy
Yuan Li, Yingli Niu, Chuipeng Kong, Zhigang Yang, Junle Qu
Summary: Stimulated emission depletion nanoscopy (STED) is a technique used to study the ultra-structures of organelles in live cells by surpassing the optical diffraction limit. However, powerful laser illuminations cause phototoxicity and photo bleaching, leading to the need for probes with superior photophysical properties. This study explores the factors influencing the performance of STED probes through theoretical calculations, focusing on the chemical structure of the dyes.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Materials Science, Multidisciplinary
Fanchao Meng, Jinmin Ding, Yiming Zhao, Hongwei Liu, Weiquan Su, Luyun Yang, Guangming Tao, Andrey Pryamikov, Xin Wang, Hongqian Mu, Yingli Niu, Jingwen He, Xinghua Zhang, Shuqin Lou, Xinzhi Sheng, Sheng Liang
Summary: In this work, artificial intelligence is used to study optical fibers as an AI optical fiber scientist. A dataset based on the structural parameters and confinement loss of hollow-core anti-resonant fibers is constructed and divided into different datasets. The tandem neural network (T-NN) is proposed as an effective approach to overcome the non-uniqueness challenge of inverse designs. The presented AI model based on the T-NN is more intelligent compared to current numerical simulation methods and can accelerate the design of hollow-core anti-resonant fibers.
RESULTS IN PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Guiying He, Kaia Parenti, Peter Budden, Jens Niklas, Thomas Macdonald, Elango Kumarasamy, Xing Chen, Xiaodong Yin, Dane Mccamey, Oleg Poluektov, Luis Campos, Matthew Sfeir
Summary: This study investigates the evolution of molecular platforms for singlet fission (SF) chromophores and proposes characteristic optical markers to distinguish triplet pair formation from processes that generate an individual triplet. Covalently bound molecular dimers are used as a unique approach to achieve this. The SF effects of Acenothiophene and Anthradithiophene derivatives are also studied, revealing different dynamics due to functionalization of the heterocycle in Anthradithiophene.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Guiying He, Emily M. Churchill, Kaia R. Parenti, Jocelyn Zhang, Pournima Narayanan, Faridah Namata, Michael Malkoch, Daniel N. Congreve, Angelo Cacciuto, Matthew Y. Sfeir, Luis M. Campos
Summary: Singlet fission and triplet-triplet annihilation upconversion are two closely related multiexciton processes. The authors introduce a series of dendritic macromolecules to study the effect of interchromophore interactions on the dynamics of multiexciton generation and decay as a function of dendrimer generation. This study sheds light on the impact of multiexcitonic through-space interactions in macromolecular architectures.
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Jisung Seo, Kang Wang, Aidan H. H. Coffey, Guiying He, Hanjun Yang, Yoon Ho Lee, Ke Ma, Jiaonan Sun, Jee Yung Park, Han Zhao, Chongli Yuan, Chenhui Zhu, Matthew Y. Y. Sfeir, Letian Dou
Summary: This study reports the design and synthesis of a newly designed di-ammonium ligand with rigid π-conjugated rings and additional methyl groups to construct Dion-Jacobson (DJ) structure for blue LEDs. The enhanced coordination and bulkiness of the ligand lead to better distribution control, improving the radiative recombination of blue emissions. The DJ perovskite LEDs achieved high external quantum efficiencies and provide insights into regulating energetic disorders in perovskite materials through molecular engineering.
ADVANCED OPTICAL MATERIALS
(2023)
