Article
Chemistry, Physical
Grazyna Jarosz, Rafal Marczynski, Ryszard Signerski
Summary: The paper presents a method for estimating the efficiency of exciton splitting at the ED/EA interface. The method involves evaluating the splitting of excitons into electron-hole pairs based on the external quantum efficiency spectra of planar cells and the absorbance spectra of active organic layers. The analysis indicates that only the DBP/PTCBI interface is attractive for organic photovoltaics and organic photodetection.
APPLIED SURFACE SCIENCE
(2022)
Article
Physics, Multidisciplinary
Abu Bakar, Muhammad Shahbaz, A. Afaq
Summary: The electronic, vibrational, and superconducting properties of B1-NbC were studied using a first-principles approach. Different density functional theory methods were employed, showing consistent electronic band structures but significant differences in phonon dispersion curves. Optical phonons contribute significantly to the electron-phonon coupling constant. The use of nonlocal functionals has a noticeable effect on the superconducting transition temperatures.
Article
Chemistry, Physical
Kangwei Wang, Huaxi Huang, Ke Xu, Shaoqian Peng, Xiaoxiao You, Xingyu Chen, Jingwen Xu, Di Wu, Jianlong Xia
Summary: Bay-annulated indigo (BAI) is a new potential building block for highly stable singlet fission materials. A new design strategy using charge transfer interaction was developed to tune the exciton dynamics of BAI derivatives. Experimental results show that strong donor-acceptor interactions lead to low-lying CT states that act as trap states and inhibit the singlet fission process.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Dmitry K. Efimkin, Emma K. Laird, Jesper Levinsen, Meera M. Parish, Allan H. MacDonald
Summary: Recent studies have shown that the absorption properties of moderately doped two-dimensional semiconductors can be described in terms of exciton polarons, which exhibit classical charge-dipole behavior in the long-range limit and are only slightly modified for moderate doping. The dependence on doping can be well captured by a model with a phenomenological contact potential.
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)
Review
Materials Science, Multidisciplinary
Yasuhiro Yamada, Yoshihiko Kanemitsu
Summary: This article discusses the uniqueness of perovskite semiconductors from the viewpoint of electron-phonon interactions. The formation of polarons is crucial for carrier transport in perovskite semiconductors, and the experimental results and models regarding effective carrier mass and carrier mobility are reviewed. Two physical phenomena related to strong electron-phonon interactions, strong anti-Stokes photoluminescence and slow hot-carrier cooling, are briefly explained.
NPG ASIA MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Yang-hao Chan, Jonah B. Haber, Mit H. Naik, Jeffrey B. Neaton, Diana Y. Qiu, Felipe H. da Jornada, Steven G. Louie
Summary: Exciton dynamics in photovoltaic and optoelectronic devices is influenced by electron-phonon and many-electron interactions, making it a challenging theoretical problem. In this study, we develop a first-principles approach and apply it to monolayer MoS2 to investigate exciton dynamics resulting from exciton-phonon coupling. We find that the selective nature of exciton-phonon coupling, determined by the internal spin structure of excitons, leads to a surprisingly long lifetime of the lowest-energy bright A exciton. Additionally, we show that optical absorption processes require a second-order perturbation theory approach, treating photon and phonon equally, which is critical for accurately describing dephasing mechanisms and obtaining exciton line widths in agreement with experiment.
Article
Chemistry, Physical
Kang-Ning Zhang, Xiao-Yan Du, Zhi-Hao Chen, Tong Wang, Zhang-Qiang Yang, Hang Yin, Ye Yang, Wei Qin, Xiao-Tao Hao
Summary: This study proposes a photophysical correlation model to explain the relationship between electron-phonon coupling and electronic excitation trapping based on the aggregation behaviors of BTP-eC9 in different processed OSCs. By stabilizing intermolecular electron-phonon coupling through the regulation of donor and acceptor materials, the device efficiency of quaternary OSCs is significantly improved to 18.10%, with enhanced thermal stability, providing valuable insights for further boosting photovoltaic stability.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Peter A. A. Banks, Gabriele D'Avino, Guillaume Schweicher, Jeff Armstrong, Christian Ruzie, Jong Won Chung, Jeong-Il Park, Chizuru Sawabe, Toshihiro Okamoto, Jun Takeya, Henning Sirringhaus, Michael T. T. Ruggiero
Summary: A study demonstrates the mechanism of electron-phonon coupling and the impact of molecular design on organic semiconductor materials. It reveals the effects of less commonly studied molecular vibrations and provides insights for creating improved materials.
ADVANCED FUNCTIONAL MATERIALS
(2023)
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
Lijiao Ma, Huifeng Yao, Jingwen Wang, Ye Xu, Mengyuan Gao, Yunfei Zu, Yong Cui, Shaoqing Zhang, Long Ye, Jianhui Hou
Summary: The morphology of bulk heterojunctions in organic photovoltaic cells is crucial for charge generation, recombination, and transport, ultimately determining device performance. Enhancing the D-A interaction can benefit charge generation, but it may lead to severe charge recombination if domain purity is compromised. Fine-tuning the bulk morphology by modifying functional groups is essential for balancing charge generation and recombination in order to boost the efficiency of OPV cells.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Nanoscience & Nanotechnology
Victor Guilloux, Thierry Barisien, Frederick Bernardot, Mathieu Bernard, Florent Margaillan, Silbe Majrab, Ingrid Stenger, Emmanuel Lhuillier, Christophe Testelin, Maria Chamarro, Laurent Legrand
Summary: Micro-photoluminescence measurements were conducted on single cubic-shaped CsPbCl3 nanocrystals (NCs) in the intermediate confinement regime. Two polarized and spectrally separated peaks, associated with bright states of the exciton fine structure, were observed. The energy and linewidth broadening of the peaks at increasing temperature revealed two regimes dominated by different phonon couplings. Raman spectra analysis provided further insight into the longitudinal phonon modes and confirmed the temperature-dependent broadening.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2023)
Article
Chemistry, Physical
Nimrod Benshalom, Maor Asher, Remy Jouclas, Roman Korobko, Guillaume Schweicher, Jie Liu, Yves Geerts, Olle Hellman, Omer Yaffe
Summary: We have discovered that the polarization dependence of Raman scattering in organic crystals at finite temperatures can only be explained using a fourth-rank tensor formalism. This extension of the second-rank Raman tensor is a result of the off diagonal components in the crystal self-energy affecting the light scattering mechanism. Therefore, we have established a new manifestation of phonon-phonon interaction in inelastic light scattering, which is distinct from the well-known phonon lifetime.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Haoquan Zhang, Yongxu Hu, Xiaosong Chen, Li Yu, Yinan Huang, Zhongwu Wang, Shuguang Wang, Yunpeng Lou, Xiaonan Ma, Yajing Sun, Jie Li, Deyang Ji, Liqiang Li, Wenping Hu
Summary: This study successfully synthesized a novel organic semiconductor TFP-TT-TPA with a centrosymmetric structure through molecule design, and found that it has negligible photoresponse. The specific design facilitates the exciton quenching process, enabling the devices to work stably under sunlight.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Lyudmyla Adamska, Paolo Umari
Summary: This study introduces a simple scheme to explain the coupling with longitudinal phonons within the first-principles Bethe-Salpeter approach and evaluate the reduction of exciton binding energies in polar semiconductors. The electron-phonon coupling is modeled using the macroscopic dielectric response in the infrared, calculated through density functional perturbation theory, to minimize computational costs. The method is illustrated using bulk ZnS and successfully reproduces the excitonic series of bulk Cu2O in the case of strongly delocalized excitons.
Article
Physics, Multidisciplinary
Souichi Sakamoto, Yoshitaka Tanimura
Summary: The study numerically evaluates the work characteristic function using hierarchical equations of motion, exploring a method for extending the Jarzynski equality to the fully quantum regime. Results show that the definition based on the partition function yields a result inconsistent with the Jarzynski equality, while the path-based definition approximates the Jarzynski equality, but may not be consistent with it.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
(2021)
Article
Chemistry, Physical
Ju-Yeon Jo, Yoshitaka Tanimura
Summary: Single-beam spectrally controlled two-dimensional Raman spectroscopy offers a unique vibrational measurement technique for studying molecular liquids. A new pulse design has been developed to quantitatively investigate mode-mode coupling mechanisms, separating fifth- and third-order polarizations. Full molecular dynamics simulations provide valuable information for more efficient 2D spectroscopy experiments.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jiaji Zhang, Raffaele Borrelli, Yoshitaka Tanimura
Summary: In this study, a detailed theoretical model of photo-induced proton-coupled electron transfer (PPCET) processes was developed to analyze the dynamics and efficiency of the reaction. By employing hierarchical equations of motion, the quantum dynamics of the PPCET process under an interaction with a non-Markovian environment was studied, providing insights into the transition pathways through transient absorption spectroscopy (TAS) and two-dimensional resonant electronic-vibrational spectroscopy (2DREVS) signals.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jiaji Zhang, Yoshitaka Tanimura
Summary: The paper presents an efficient approach to calculate the partition function of a system interacting with a heat bath. The approach utilizes the imaginary-time hierarchical equations of motion and differentiated elements with respect to the inverse temperature, allowing for accurate evaluation of the system, system-bath interaction, and heat-bath parts of the partition function.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Shoki Koyanagi, Yoshitaka Tanimura
Summary: This study investigates the thermal properties of isothermal processes and adiabatic transitions using the quasi-equilibrium Helmholtz energy, system-bath model, and HEOM approach. Numerical experiments for a three-stroke heat machine are conducted to analyze the work done for the system in the cycle, showing the machine's thermodynamic efficiency to be zero. This numerical manifestation supports the Kelvin-Planck statement.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Shoki Koyanagi, Yoshitaka Tanimura
Summary: Efficiency of a quantum Carnot engine based on open quantum dynamics theory was investigated, with numerical simulations and analysis showing that maximum efficiency is solely determined by bath temperatures.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Mauro Cainelli, Raffaele Borrelli, Yoshitaka Tanimura
Summary: In this theoretical study, we investigated the effect of mixed Frenkel and charge transfer states on the spectral properties of perylene bisimide derivatives, focusing on the role of strong electron-phonon interactions. The results show that the inclusion of charge transfer states promotes the localization of excitons, leading to a decrease in the intensity of the hot state peak and the 0-1 peak and an increase in the intensity of the 0-0 emission peak, resulting in a decrease in the coherence length of excitons.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Hideaki Takahashi, Yoshitaka Tanimura
Summary: A model of a bulk water system is constructed to analyze its linear and nonlinear vibrational spectra and energy transfer processes between vibrational modes.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Hideaki Takahashi, Yoshitaka Tanimura
Summary: In this study, we use a multimode Brownian oscillator model and four-body correlation functions to calculate third-order two-dimensional (2D) infrared spectra and fifth-order 2D IR-IR-Raman-Raman spectra to investigate the intermolecular and intramolecular anharmonic coupling of bulk water. By considering the nonlinearity of system-bath interactions and solving discretized hierarchical equations of motion in mixed Liouville-Wigner space, we obtain both linear and nonlinear spectra in a non-Markovian and nonperturbative regime. The calculated 2D spectra for different modes reveal detailed information about the mode-mode interactions under thermal relaxation and dephasing at finite temperature.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jiaji Zhang, Yoshitaka Tanimura
Summary: In order to investigate the novel quantum dynamic behaviors of magnetic materials, it is necessary to probe the magnetic response at a speed greater than the spin-relaxation and dephasing processes. Recently developed 2D THz-MR spectroscopy techniques allow investigation of the ultrafast dynamics of spin systems. Our method formulates nonlinear THz-MR spectra using hierarchical equations of motion, and we conducted numerical calculations of both 1D and 2D THz-MR spectra for a linear chiral spin chain. We show that 2D THz-MR spectroscopic measurements can evaluate not only the strength but also the sign of the Dzyaloshinskii-Moriya interaction (DMI), while 1D measurements only determine the strength.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Shoki Koyanagi, Yoshitaka Tanimura
Summary: This study investigates the thermal properties of different processes using quasi-equilibrium Helmholtz energy, providing a theoretical basis for exploring thermodynamic-related work using a system-bath model and the hierarchical equations of motion approach.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Shoki Koyanagi, Yoshitaka Tanimura
Summary: This study investigates the efficiency of a quantum Carnot engine based on open quantum dynamics theory. By numerical simulations and thermodynamic analysis, it is found that the maximum efficiency is determined solely by the bath temperatures, in line with Carnot's theorem.
JOURNAL OF CHEMICAL PHYSICS
(2022)
