Kosuke Sato

Libra

Alexey V. Akimov, Mohammad Shakiba, Daeho Han, Brendan Smith et autres

Libra is a modular software for quantum nonadiabatic dynamics methodology development and applications. It implements a range of quantum, quantum-classical, and semiclassical methodologies for modeling excited states and quantum nonadiabatic processes, including but not limited to a variety of trajectory surface hopping, …

us, jp, cn, it, fr, hu, in (code pays fourni par la source)

Composition, time, temperature, and annealing-process dependences of crystalline and amorphous phases in ductile semiconductors Ag2S1−xTex with x = 0.3–0.6

Kosuke Sato, Keisuke Hirata, Masaharu Matsunami, Tsunehiro Takeuchi

We investigate composition, time, temperature, and annealing-process dependences of crystalline and amorphous phases in ductile semiconductors Ag2S1−xTex with x = 0.3–0.6. We reveal that a metastable amorphous phase containing no secondary phases is obtainable at x = 0.6 even with furnace cooling …

jp (code pays fourni par la source)

Improvement of thermoelectric performance of flexible compound Ag2S0.55Se0.45 by means of partial V-substitution for Ag

Kosuke Sato, Saurabh Singh, Itsuki Yamazaki, Keisuke Hirata et autres

The effects of the partial V-substitution for Ag on the thermoelectric (TE) properties are investigated for a flexible semiconducting compound Ag2S0.55Se0.45. Density functional theory calculations predict that such a partial V-substitution constructively modifies the electronic structure near the bottom of the conduction …

jp (code pays fourni par la source)

Reduction of working temperature for the large magnitude in thermoelectric dimensionless figure of merit of Ag2−x Cu x S

Kosuke Sato, Gareoung Kim, Koki Murase, Saurabh Singh et autres

Abstract In this study, we try to reduce the temperature range for the large magnitude of dimensionless figure of merit ZT = 20 that was observed for the Ag2S composite consisting of low- and high-temperature phases under a unique temperature gradient at …

jp (code pays fourni par la source)

Ultrafast charge-transfer dynamics in a visible-light-excited iridium(III) terpyridine 2-phenylpyridine complex studied by femtosecond X-ray absorption spectroscopy

Ken‐ichi Yamanaka, Kosuke Sato, Shunsuke Sato, Shunsuke Nozawa et autres

jp, kr (code pays fourni par la source)

Electronic structure of silver chalcogenides investigated by hard x-ray photoemission spectroscopy and density functional theory calculations

Kosuke Sato, Keisuke Hirata, Saurabh Singh, Kentaro Kuga et autres

We have investigated the electronic structure of silver chalcogenides Ag2X (X = S, Se, Te) and their solid solutions using hard x-ray photoemission spectroscopy in combination with density functional theory calculations using generalized gradient approximation (GGA). By including the corrections for on-site …

jp (code pays fourni par la source)

Charge Trapping Process in Photoexcited Nitrogen-Doped Titanium Oxides

Kosuke Sato, Ken‐ichi Yamanaka, Shunsuke Nozawa, H. Fukuzawa et autres

). The charge trapping site and the corresponding K edge EXAFS spectra of Ti atoms were predicted and compared with those obtained by an experiment under ultraviolet (UV) light excitation. The results indicate that charge trapping occurs in the neighborhood of the …

jp (code pays fourni par la source)

Non-adiabatic molecular dynamics with ΔSCF excited states

Ekadashi Pradhan, Kosuke Sato, Alexey V. Akimov

Accurate modelling of nonadiabatic transitions and electron-phonon interactions in extended systems is essential for understanding the charge and energy transfer in photovoltaic and photocatalytic materials. The extensive computational costs of the advanced excited state methods have stimulated the development of many approximations …

us, jp (code pays fourni par la source)

Charge transfer dynamics at the boron subphthalocyanine chloride/C 60 interface: non-adiabatic dynamics study with Libra-X

Kosuke Sato, Ekadashi Pradhan, Ryoji Asahi, Alexey V. Akimov

We report a study on the non-adiabatic molecular dynamics (NA-MD) of the charge transfer (CT) process in the boron subphtalocyanine chloride (SubPc)/fullerene (C60) interface using our newly implemented Libra-X software package, which is based on an interface of the Libra NA-MD library …

ch, jp, us (code pays fourni par la source)

Fundamental processes of exciton scattering at organic solar-cell interfaces: One-dimensional model calculation

Yoshimitsu Masugata, Hideyuki Iizuka, Kosuke Sato, Takashi Nakayama

Abstract Fundamental processes of exciton scattering at organic solar-cell interfaces were studied using a one-dimensional tight-binding model and by performing a time-evolution simulation of electron–hole pair wave packets. We found the fundamental features of exciton scattering: the scattering promotes not only the …

jp (code pays fourni par la source)

28pXZA-6 Simulation of electron-hole pair dissociation around acceptor/donor interface

Kosuke Sato, Takashi Nakayama

DISSOCIATIVE IONIZATION DYNAMICS OF SIMPLE MOLECULES BY ELECTRON IMPACT

Yasuhiro Sakai, Michihiko Kawada, J Nanmoku, K Kashiwadate et autres