Article
Chemistry, Physical
Kenta Nakamura, Shinichi Fukahori, Hirokazu Hasegawa
Summary: The rotational dynamics of NO in the electronic ground X-2 pi state is numerically investigated using an intense two-color laser field, with different pulse durations leading to either rotational Raman excitation or suppression of rotational excitation. In addition, transitions between lambda-type doubling are induced, with the generation of a coherent wave packet between lambda-type doubling in J = 0.5 at a specific pulse duration. The alternation of the rotational direction of the electron around the N-O axis is proposed to be observed experimentally.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Optics
Baihong Li, Changhua Chen, Xiao Xiang, Runai Quan, Ruifang Dong, Shougang Zhang, Xiangying Hao, Rui-Bo Jin
Summary: We propose a theoretical quantum interferometer that combines the NOON state interferometer with the Hong-Ou-Mandel interferometer. This interferometer can show temporal interference patterns related to biphoton frequency sum and difference in different parts of a single interferogram. By taking a Fourier transform, it is possible to obtain spectral correlation information of biphotons in both frequency sum and difference simultaneously, providing a method for complete spectral characterization of arbitrary two-photon states. This interferometer also has potential applications in quantum Fourier-transform spectroscopy and quantum metrology.
Article
Chemistry, Physical
Blake I. Armstrong, Alessandro Silvestri, Marco De La Pierre, Paolo Raiteri, Julian D. Gale
Summary: This study investigates the thermodynamic stability of 16 individual kink sites at the calcite-water interface. The results show significant differences between real and ideal ion-binding free energies at the surface, particularly for calcite-water, where the interfacial potential can cause changes of more than 100 kJ/mol per site. Variations in the stability of individual kink sites exceeding 60 kJ/mol can account for the observed differences in growth rates between the two distinct steps of calcite growth.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Optics
Maomao Gong, Yuting Zhang, Xingyu Li, Song Bin Zhang, Xu Shan, Xiangjun Chen
Summary: This study reports a multicenter three-distorted-wave calculation method for electron momentum profiles of molecules. By studying oxygen molecules at different electron impact energies, the accuracy of the method is demonstrated. The calculation results show excellent agreement with experimental observations, especially for the turn-up at zero momentum of the 1 pi(g) orbital and the intensities at large momentum.
Article
Chemistry, Multidisciplinary
Jules Bertrandie, Jianhua Han, Catherine S. P. De Castro, Emre Yengel, Julien Gorenflot, Thomas Anthopoulos, Frederic Laquai, Anirudh Sharma, Derya Baran
Summary: The study investigates the energy levels of 33 organic semiconductors using multiple techniques and explores their impact on the performance of solar cells. The findings reveal that high-performing systems have significant ionization energy offsets, and vanishing ionization energy offsets are detrimental to device performance.
ADVANCED MATERIALS
(2022)
Article
Multidisciplinary Sciences
Ngamta Thamwattana, Amir Karton, Panyada Sripaturad, Kyle Stevens, Duangkamon Baowan
Summary: This paper investigates the interactions of corannulenes within carbon nanotubes and provides analytical expressions for the interaction energy based on the nanotube radius, corannulene offset, and orientation. The findings determine suitable nanotube radii for different corannulene configurations.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Chemistry, Multidisciplinary
Soohyung Park, Thorsten Schultz, Dongguen Shin, Niklas Mutz, Areej Aljarb, Hee Seong Kang, Chul-Ho Lee, Lain-Jong Li, Xiaomin Xu, Vincent Tung, Emil J. W. List-Kratochvil, Sylke Blumstengel, Patrick Amsalem, Norbert Koch
Summary: This study investigates the energy level alignment mechanisms between MoS2 monolayers and various substrates using photoelectron spectroscopy, revealing that the charge injection barriers exhibit distinct characteristics depending on the substrate work function, primarily influenced by the dielectric constant of the substrate.
Article
Physics, Multidisciplinary
Masoud Mansouri, David Casanova, Peter Koval, Daniel Sanchez-Portal
Summary: The study investigates the characterization of magnetic materials by describing systems with unpaired electrons using the G (0) W (0) correction method. The results show that the G (0) W (0) correction provides accurate ionization energy values for open-shell systems when compared to high-level ab initio methods. Additionally, the capability of the GW model to reproduce correct energy ordering of molecular spin-orbitals is evaluated.
NEW JOURNAL OF PHYSICS
(2021)
Article
Chemistry, Physical
Mohamed A. Abdel-Rahman, Abolfazl Shiroudi, Savas Kaya, Ahmed M. El-Nahas
Summary: In this study, the pyrolysis mechanism of Isopropyl acetate (IPA) was comprehensively investigated using density functional and ab initio methods. The results provide important insights into the reaction pathways and key parameters under combustion conditions.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Keyvan Malaie, Fritz Scholz, Uwe Schroeder, Harm Wulff, Heike Kahlert
Summary: The Gibbs energies of ion and electron transfer processes at the electrode interfaces in epsilon-MnO2 have been determined for the first time by measuring mid-peak potentials in cyclic voltammetry and open-circuit potentials under reversible conditions.
Article
Optics
Naresh Kumar, Anamika Gusain, Jagdeep Kumar, Rajendra Singh, Prasanta Kumar Hota
Summary: The synthesized 2-(p-phenyl substituted styryl)-furans exhibit good antioxidant properties, with a compound showing lower IC50 compared to other substituted compounds. Additionally, compounds with strong electron withdrawing groups do not display antioxidant properties.
JOURNAL OF LUMINESCENCE
(2021)
Article
Chemistry, Physical
Jia-Lin Chang, Chi-Chang Jen, Yun-Jhu Huang, Zong-Kun Du
Summary: In this study, equilibrium structures and vibrational frequencies of acrolein were calculated using different approaches, along with simulations of photoelectron spectra. The primary isomer responsible for the observed spectra was identified, with consistent AIE results from calculations and experiments. The stability and potential barrier of acrolein anions were investigated, indicating potential limitations on isomerization.
Article
Physics, Particles & Fields
Marcel Alguero, Paula Alvarez Cartelle, Alexander Mclean Marshall, Pere Masjuan, Joaquim Matias, Michael Andrew McCann, Mitesh Patel, Konstantinos A. Petridis, Mark Smith
Summary: This study focuses on the four-body decay B-0 -> K+pi(-)l(+)l(-) and explores the symmetries and relations between observables by analyzing P- and S-wave contributions. New observables are identified and the sensitivity to new physics scenarios is investigated. By utilizing symmetry relations, bounds are placed on S-wave observables and a zero-crossing point is identified for a subset of observables, providing insights into new physics and hadronic effects.
JOURNAL OF HIGH ENERGY PHYSICS
(2021)
Article
Chemistry, Physical
Marcin Rybicki, Joachim Sauer
Summary: An anharmonic approach for molecule-surface vibrations using rigid body coordinates is presented, and its application to the adsorption of methane on zeolite and metal-organic frameworks is described. The coupling between intrasystem vibrations and molecule-surface vibrations is also considered. The calculated results show good agreement with experimental values within the chemical accuracy range.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Environmental Sciences
Mirza Huzaifa Asif, Tan Zhongfu, Azer Dilanchiev, Muhammad Irfan, Elchin Eyvazov, Bilal Ahmad
Summary: This research focuses on the adoption of renewable energy by Pakistani consumers using solar panels and finds that factors such as value orientation, utilitarian benefits, collectivism, reason for adoption, and attitude towards renewable energy significantly influence adoption intention. The study also reveals that customer attitudes towards renewable energy positively impact their intention to use it.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Abduheber Mirzehmet, Tomoki Ohtsuka, Syed A. Abd Rahman, Tomoki Yuyama, Peter Kruger, Hiroyuki Yoshida
Summary: The properties of the interface are strongly impacted by the surface termination, with ideal energy level alignment established for electron collection and hole block at the perovskite and C60 interface.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Physical
Nobutaka Shioya, Ryoi Fujiwara, Kazutaka Tomita, Takafumi Shimoaka, Koji K. Okudaira, Hiroyuki Yoshida, Tomoyuki Koganezawa, Takeshi Hasegawa
Summary: Solution-processable organic semiconductors with bulky substituent groups are promising for large-area electronics, but the substituent groups can affect charge-carrier transport in thin films. Using a solvent-soluble precursor compound with thermally cleavable functional groups can generate the desired material consisting solely of conjugated systems, but the overall process of thin film growth remains unrevealed.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Physics, Applied
Abduheber Mirzehmet, Tomoki Ohtsuka, Syed A. Abd. Rahman, Takumi Aihara, Muhammad Akmal Kamarudin, Shahrir Razey Sahamir, Shuzi Hayase, Tomoki Yuyama, Peter Kruger, Hiroyuki Yoshida
Summary: The study revealed that quasi-2D perovskites have a segregated PEA surface and an outermost surface covered by the phenyl group. Plausible structures were discussed based on the concentration dependence of PEA.
APPLIED PHYSICS EXPRESS
(2021)
Article
Biophysics
Jun'ya Tsutsumi, Anthony P. F. Turner, Wing Cheung Mak
Summary: A new GPS method for coupling biomolecules onto microelectrodes has been developed, enabling high-resolution protein self-patterning. This versatile method can be used for micropatterning various biomolecules such as enzymes, antibodies, and avidin-biotinylated proteins.
BIOSENSORS & BIOELECTRONICS
(2021)
Article
Chemistry, Physical
Jinpeng Yang, Haruki Sato, Hibiki Orio, Xianjie Liu, Mats Fahlman, Nobuo Ueno, Hiroyuki Yoshida, Takashi Yamada, Satoshi Kera
Summary: In this study, the conduction band dispersion in methylammonium lead iodide (CH3NH3PbI3) was investigated using angle-resolved two-photon photoelectron spectroscopy (AR-2PPE) and angle-resolved low-energy inverse photoelectron spectroscopy (AR-LEIPS). The results showed significant energy dispersion along the Γ-M direction under different temperatures, consistent with band calculations under the cubic phase. The effective mass of electrons at the Γ point was estimated, and differences in conduction band energy were attributed to electronic-correlation-dependent processes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Kazutaka Tomita, Nobutaka Shioya, Takafumi Shimoaka, Koji K. Okudaira, Hiroyuki Yoshida, Tomoyuki Koganezawa, Takeshi Hasegawa
Summary: This study demonstrates that the aggregation structure of porphyrin derivatives in thin films can be controlled by adjusting the solvent evaporation time, with the initial film structure determining the polymorphs obtained after thermal annealing.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Nanoscience & Nanotechnology
Kyohei Nakano, Kosuke Terado, Yumiko Kaji, Hiroyuki Yoshida, Keisuke Tajima
Summary: Y6, a newly developed non-fullerene electron acceptor, shows superior performance in organic photovoltaics and improves efficiency when combined with electron-donor polymers. Comparison with a similar analogue, F8IC, reveals that the performance difference between Y6 and F8IC only appears at high concentrations, potentially due to the aggregation structures and exciton loss in bulk heterojunctions. Studies suggest that Y6 exhibits stronger suppression of exciton loss and non-geminate recombination, along with in-plane molecular alignment contributing to efficient exciton collection at high concentrations.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Materials Science, Multidisciplinary
Mihiro Kubo, Hiroyuki Yoshida
Summary: The electron affinity (A) of an organic semiconductor is a crucial parameter that can be estimated through inverse photoelectron spectroscopy (IPES) or cyclic voltammetry (CV). However, previous IPES data may have inaccuracies, while low-energy inverse photoelectron spectroscopy (LEIPS) allows for more precise determination of A values.
ORGANIC ELECTRONICS
(2022)
Article
Chemistry, Physical
Haruki Sato, Syed A. Abd Rahman, Yota Yamada, Hiroyuki Ishii, Hiroyuki Yoshida
Summary: The authors employed angle-resolved low-energy inverse photoelectron spectroscopy to reveal the LUMO band structure of pentacene and proposed an improved polaron model to explain the phenomenon of bandwidth reduction. The results demonstrate that electron mobility in high-mobility organic semiconductors is limited by polaron formation.
Article
Multidisciplinary Sciences
Tiankai Zhang, Feng Wang, Hak-Beom Kim, In-Woo Choi, Chuanfei Wang, Eunkyung Cho, Rafal Konefal, Yuttapoom Puttisong, Kosuke Terado, Libor Kobera, Mengyun Chen, Mei Yang, Sai Bai, Bowen Yang, Jiajia Suo, Shih-Chi Yang, Xianjie Liu, Fan Fu, Hiroyuki Yoshida, Weimin M. Chen, Jiri Brus, Veaceslav Coropceanu, Anders Hagfeldt, Jean-Luc Bredas, Mats Fahlman, Dong Suk Kim, Zhangjun Hu, Feng Gao
Summary: This study proposes a new doping strategy for perovskite solar cells, using stable organic radicals as dopants and ionic salts as doping modulators. The strategy improves the performance and stability of the devices and could inspire further optimization in other optoelectronic devices.
Article
Chemistry, Multidisciplinary
Minh Anh Truong, Tsukasa Funasaki, Lucas Ueberricke, Wataru Nojo, Richard Murdey, Takumi Yamada, Shuaifeng Hu, Aruto Akatsuka, Naomu Sekiguchi, Shota Hira, Lingling Xie, Tomoya Nakamura, Nobutaka Shioya, Daisuke Kan, Yuta Tsuji, Satoshi Iikubo, Hiroyuki Yoshida, Yuichi Shimakawa, Takeshi Hasegawa, Yoshihiko Kanemitsu, Takanori Suzuki, Atsushi Wakamiya
Summary: Hole-collecting monolayers in perovskite solar cell research have gained attention for their easy processing, high performance, and good durability. This study utilized multiple phosphonic acid anchoring groups to control the molecular orientation, resulting in improved efficiency and stability of inverted perovskite solar cells.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Instruments & Instrumentation
Harald Ibach, Haruki Sato, Mihiro Kubo, F. Stefan Tautz, Hiroyuki Yoshida, Francois C. Bocquet
Summary: A high-current electron source for inverse photoemission spectroscopy is developed, which achieves significantly higher electron current and better energy resolution than previously described sources. The improved performance is attributed to a mechanism of velocity selection in forward electron-electron collisions. The findings challenge the existing theoretical predictions and provide new insights into electron-electron interactions.
REVIEW OF SCIENTIFIC INSTRUMENTS
(2023)
Article
Instruments & Instrumentation
Yuki Kashimoto, Satoshi Ideta, Haruki Sato, Hibiki Orio, Keita Kawamura, Hiroyuki Yoshida
Summary: This paper describes an angle-resolved low-energy inverse photoelectron spectroscopy (AR-LEIPS) apparatus that examines the conduction band structures of materials sensitive to the electron beam. The apparatus is based on AR inverse photoelectron spectroscopy and employs a previous approach used in LEIPS to minimize radiation damage and improve energy resolution. The achieved overall energy resolution is 0.23 eV with a momentum resolution of 0.9 nm(-1) at electron kinetic energies of 2 eV or higher.
REVIEW OF SCIENTIFIC INSTRUMENTS
(2023)
Article
Materials Science, Multidisciplinary
Syed A. Abd-Rahman, Takuma Yamaguchi, Satoshi Kera, Hiroyuki Yoshida
Summary: The energy levels in organic semiconductors are determined by the molecular orbital energies, but recent studies have shown that the molecular orientation or mixing ratio in films can alter the energy levels due to intermolecular electrostatic interaction. This study investigates the coverage-dependent energy levels of zinc phthalocyanine and per-fluorinated zinc phthalocyanine using ultraviolet photoelectron spectroscopy and low-energy inverse photoelectron spectroscopy. The electrostatic energy was found to contribute significantly to the coverage-dependent energy shift.
Article
Materials Science, Multidisciplinary
Takumi Aihara, Syed A. Abd-Rahman, Hiroyuki Yoshida
Summary: The energy level alignment at the metal/organic interface plays a crucial role in determining the charge injection/extraction efficiency of electrodes in organic semiconductor devices. The metal screening effect can modify the charge injection/collection barrier at the metal/organic interface by as much as 0.25 eV, and this effect can be accurately reproduced by the image charge model.