Article
Chemistry, Physical
K. Idczak, E. Wachowicz
Summary: This study demonstrates that intercalated gadolinium atoms can significantly affect the electronic properties of graphene and the buffer layer, and temperature-induced intercalation can cause the buffer layer to decouple and transform into a new graphene layer.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Azimatu Seidu, Marc Dvorak, Patrick Rinke, Jingrui Li
Summary: The (001) surface of the emerging photovoltaic material cesium lead triiodide (CsPbI3) is studied using first-principles methods to investigate its atomic and electronic structure. It is found that CsI-termination is more stable than PbI2-termination on both cubic (alpha) and orthorhombic (gamma) CsPbI3 phases. Surface phase diagrams show that surfaces with added or removed units of nonpolar CsI and PbI2 are the most stable, and the alpha phase exhibits surface states that derive from the conduction band.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Review
Chemistry, Multidisciplinary
Yongnan Sun, Xiao Cai, Weigang Hu, Xu Liu, Yan Zhu
Summary: Gold nanoclusters with precise composition and tunable structure exhibit unexpected photocatalytic and electrocatalytic activities. They have potential applications in hydrogen evolution, oxygen reduction, CO2 reduction, and various photocatalytic reactions. Their unique geometrical and electronic properties make them promising in the catalytic field.
SCIENCE CHINA-CHEMISTRY
(2021)
Article
Materials Science, Ceramics
Hee Ju Yun, Sung Yeon Ryu, Ha Young Lee, Woo Young Park, Soo Gil Kim, Byung Joon Choi
Summary: Rare-earth oxide materials show interesting resistive switching properties in resistive switching memory. Post-deposition annealing of GdOx films enhances the tunability of resistance states, which is beneficial for multi-level operation. The effects of crystallization and hygroscopic nature of GdOx film on resistive switching characteristics are investigated.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Multidisciplinary
Sourav Biswas, Anish Kumar Das, Arthur C. Reber, Soumya Biswas, Subhrajyoti Bhandary, Vinayak B. Kamble, Shiv N. Khanna, Sukhendu Mandal
Summary: The geometry of the kernel and the nature of the surface protecting ligands are crucial for the stability and properties of metal nanoclusters. This study presents a new type of silver nanocluster with a hexagonal close-packed (hcp) core and truncated cubic and octahedral shells. The theoretical analysis suggests that the nanocluster is stable in its 4+ charge state and has an unique electronic structure that facilitates sustainable photoresponse properties.
Article
Energy & Fuels
Lincheng Xu, Yue Wang, Yong Yan, Zhanzhong Hao, Xin Chen, Fan Li
Summary: Understanding the rare-earth mediated modulation of electronic structure and orbital filling in perovskites is crucial for designing highly active catalysts. This study doped LaMnO3 with Gd3+ at the A-site, triggering the B-site active center and improving the covalency of Mn-O bond and oxygen vacancy concentration. DFT calculations revealed optimized electronic structure and catalytic activity in La0.8Gd0.2MnO3, resulting in improved performance of zinc-air cells with La0.8Gd0.2MnO3 as the cathode catalyst.
Article
Chemistry, Physical
Jing Shi, Aming Lin, Xiaowei Wu, Su-Huai Wei, Yi-Yang Sun
Summary: In this study, the atomic structures of Li-excess disordered rock-salt (DRS) materials, such as LixV2O5, were investigated using dynamical statistics. It was found that the Li ions primarily occupy octahedral sites, with only excess Li ions occupying tetrahedral sites, which differs from the previously proposed redistribution mechanism based on static statistics. Furthermore, when x > 3, the off-centering of Li ions at the octahedral sites is observed, benefiting their diffusion. When x = 5, the volume expansion was found to be as high as 20%, significantly higher than the previously reported value of 5.9%, suggesting a potential overestimation of Li3V2O5's actual capacity as an anode material.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Engineering, Electrical & Electronic
Xin Shen, Meiqi Yang, Chengxing He, Tianshuo Zhao, Devan Solanki, Rito Yanagi, Ben Gibbs, Gouri Krishnan, Shu Hu
Summary: In this research, atomic layer deposition (ALD) was used to grow a new (Ti,Cr)O-x film as a subset of electrochromic (EC) coatings that can directly contact aqueous solutions and have protective and bipolar coloration properties. This study showed that the ALD-grown ternary EC coating can also act as a surface protection layer and has unique advantages in achieving balanced performance among color tunability, coloration efficiency, and cycle stability.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
Xin Shen, Meiqi Yang, Chengxing He, Tianshuo Zhao, Devan Solanki, Rito Yanagi, Ben Gibbs, Gouri Krishnan, Shu Hu
Summary: This study fills the gaps in the current research on EC materials by employing atomic layer deposition (ALD) to grow a (Ti,Cr)Ox film as a new subset of EC coatings that operates in direct contact with aqueous solutions. The protective and bipolar coloration properties of the (Ti,Cr)Ox are achieved by the ALD alloying of TiO2 and CrOx nanocrystals. The results show that this ALD-grown ternary EC coating can also act as a surface protection layer and has unique advantages over other EC materials to achieve balanced performance among color tunability, coloration efficiency, and cycle stability.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Physical
Qing Yang Li, Yan Fei Hu, Song Guo Xi, Yuan Yuan Li, Hang Yang, Yu Quan Yuan, Jie Yang, Meng Chun Li
Summary: This paper systematically investigates the structure evolution and charge distribution of small-sized magnesium clusters doped with barium atoms, revealing a highly stable Ba2Mg8 cluster as the most stable one among the studied clusters.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Shashank Inge, Adityanarayan Pandey, Udayan Ganguly, Amrita Bhattacharya
Summary: This paper focuses on resistive-switching-based memory, which is a popular research area for neuromorphic, nonvolatile memory design and in-memory computing. The study reveals that the activation energies for the migration of charged oxygen vacancies (V-O(q)) in Pr1-xCaxMnO3 [PCMO(x)] vary significantly, making it difficult to understand the resistive switching properties of PCMO(x)-based memory.
Article
Chemistry, Multidisciplinary
Eufrasia S. Pereira, Gabriel L. S. Rodrigues, Willian R. Rocha
Summary: NO uptake by the Ru-based anticancer metallodrug NAMI-A takes place at the triplet potential energy surface with a small energy barrier and is thermodynamically favorable, supporting the anti-angiogenesis theory associated with NAMI-A's mode of action.
Article
Chemistry, Multidisciplinary
Jianfeng Su, Jiao Zhang, Yajie Wang, Changqing Wang, Qiang Niu, Ruirui Sun, Weiying Zhang
Summary: Cu2O is a good photoelectric material with excellent performance, and its crystal structure, electronic structure, and optical properties have been extensively studied. The e-h recombination dynamics in this system was investigated to illustrate the charge distribution and carrier transport. N doping induced a shallower impurity band above the VBM, leading to significant charge localization. NAMD simulation showed that the N doping system has a longer e-h nonradiative recombination time scale. The formation of the impurity band and charge localization are demonstrated to play an essential role in suppressing e-h recombination in N doping systems. This work contributes to understanding the carrier transport mechanism in N-doped Cu2O.
Article
Chemistry, Multidisciplinary
Jicheng Zhang, Deniz Wong, Qinghua Zhang, Nian Zhang, Christian Schulz, Maciej Bartkowiak, Ke An, Lin Gu, Zhongbo Hu, Xiangfeng Liu
Summary: By atomically engineering high-spin LCO, a tuned redox mechanism with only Co redox is demonstrated, which fundamentally addresses the issues of oxygen release and structural degradation in high-voltage LiCoO2.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Engineering, Multidisciplinary
Zein K. Heiba, Mohamed Bakr Mohamed, Sameh. I. Ahmed
Summary: Nano gadolinium oxide doped polyvinyl alcohol/polyethylene glycol blend was prepared and its structural, thermal, and optical properties were investigated. The doping of nano Gd2O3 affected the melting temperature and degradation temperature of the blend, as well as its optical characteristics.
ALEXANDRIA ENGINEERING JOURNAL
(2022)
Editorial Material
Materials Science, Ceramics
T. V. Perevalov, V. A. Volodin, G. N. Kamaev, G. K. Krivyakin, V. A. Gritsenko, I. P. Prosvirin
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2020)
Article
Physics, Applied
Timofey Perevalov, Andrei A. Gismatulin, Dmitry S. Seregin, Yingjie Wang, Haoyu Xu, Vladimir N. Kruchinin, Evgeniy Spesivcev, Vladimir A. Gritsenko, Kamil A. Nasyrov, Igor P. Prosvirin, Jing Zhang, Konstantin A. Vorotilov, Mikhail R. Baklanov
JOURNAL OF APPLIED PHYSICS
(2020)
Article
Chemistry, Physical
Roman Romanov, Maxim G. Kozodaev, Yury Y. Lebedinskii, Timofey Perevalov, Aleksandr S. Slavich, Cheol Seong Hwang, Andrey M. Markeev
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Materials Science, Ceramics
V. A. Voronkovskii, T. V. Perevalov, R. M. H. Iskhakzay, V. Sh. Aliev, V. A. Gritsenko, I. P. Prosvirin
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2020)
Article
Nanoscience & Nanotechnology
V. A. Voronkovskii, V. S. Aliev, A. K. Gerasimova, T. Perevalov, I. P. Prosvirin, D. R. Islamov
Summary: The influence of oxygen content on the electrophysical properties of TaN/ZrOx/Ni memristors was investigated, showing that within a certain range of oxygen content, multiple resistive switching phenomena occur. Moreover, as the oxygen content decreases, the forming voltage and memory window size also decrease.
Article
Materials Science, Multidisciplinary
Timofey V. Perevalov, Andrei A. Gismatulin, Andrei E. Dolbak, Vladimir A. Gritsenko, Elena S. Trofimova, Vladimir A. Pustovarov, Dmitry S. Seregin, Konstantin A. Vorotilov, Mikhail R. Baklanov
Summary: The study investigates the charge transport and trap nature responsible for the leakage current in thermally cured methyl-terminated organosilicate low-k dielectric films, revealing that the charge transport occurs via phonon-assisted electron tunneling between neutral traps. The obtained thermal trap energy value is close to that of oxygen divacancies, confirming the presence of oxygen vacancy and divacancy in the studied films. The Nasyrov-Gritsenko model accurately describes the charge transport mechanism, highlighting the importance of oxygen divacancies as traps for the leakage current.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
(2021)
Article
Physics, Applied
Timofey V. Perevalov, Andrei A. Gismatulin, Vladimir A. Gritsenko, Igor' P. Prosvirin, Furqan Mehmood, Thomas Mikolajick, Uwe Schroeder
Summary: Lanthanum-doped HfZrO is considered as the ferroelectric material for capacitor structures in nonvolatile memory cells, and experiments show that the conductivity is bipolar with electrons injected from a negatively biased contact and holes injected from a positively biased electrode.
APPLIED PHYSICS LETTERS
(2021)
Article
Engineering, Electrical & Electronic
T. Perevalov, A. A. Gismatulin, V. A. Gritsenko, H. Xu, J. Zhang, K. A. Vorotilov, M. R. Baklanov
Summary: This study analyzes four bulk-limited models of charge transport and finds that phonon-assisted electron tunneling can explain the experimental results reasonably, with a thermal trap energy value of 1.2 eV. The trap nature is discussed, as well as a comparison with low-k films prepared using spin-on-glass technology.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Chemistry, Physical
Timofey V. Perevalov, Andrei A. Gismatulin, Igor P. Prosvirin, Vladimir A. Pustovarov, Vladimir A. Gritsenko
Summary: Experimental methods, ab initio simulations, and charge transport simulations were used to demonstrate that oxygen vacancies are responsible for charge transport in thin lanthanum-doped Hf0.5Zr0.5O2 films and to establish the main charge transport mechanism.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Nanoscience & Nanotechnology
Timofey Perevalov, Igor P. Prosvirin, Evgenii A. Suprun, Furqan Mehmood, Thomas Mikolajick, Uwe Schroeder, Vladimir A. Gritsenko
Summary: This study investigated the atomic and electronic structure of Hf0.5Zr0.5O2 and Hf0.5Zr0.5O2:La thin films, revealing similar electronic structures and a bandgap of about 5.4 eV. The presence of oxygen vacancies in the bombarded films was evaluated by comparing experimental valence band photoelectron spectra with theoretical calculations.
JOURNAL OF SCIENCE-ADVANCED MATERIALS AND DEVICES
(2021)
Article
Materials Science, Multidisciplinary
Damir R. Islamov, Vladimir A. Gritsenko, Timofey Perevalov, Alexander P. Yelisseyev, Vladimir A. Pustovarov, Ilya Korolkov, Elena E. Lomonova
Summary: The research reveals that oxygen vacancies in ZrO2 can trap both electrons and holes, playing a role as traps for the blue luminescence band in ZrO2.
Article
Materials Science, Multidisciplinary
Damir R. Islamov, Vladimir A. Gritsenko, Timofey Perevalov, Vladimir Sh Aliev, Vladimir A. Nadolinny, Albert Chin
Summary: The origin of charge carrier traps in ZrO2 films was studied through experiments and quantum-chemical calculations, revealing that oxygen vacancies in ZrO2 act as traps responsible for charge transport. Both electrons and holes can be trapped by oxygen vacancies, indicating the formation of stable defect states.
Article
Optics
T. V. Perevalov, V. N. Kruchinin, S. V. Rykhlitskii, V. A. Gritsenko, A. P. Eliseev, E. E. Lomonova
OPTICS AND SPECTROSCOPY
(2020)
Article
Physics, Multidisciplinary
T. V. Perevalov, R. M. Kh. Iskhakzai, V. Sh. Aliev, V. A. Gritsenko, I. P. Prosvirin
JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
(2020)
Article
Optics
V. N. Kruchinin, T. V. Perevalov, V. Sh. Aliev, R. M. Kh. Iskhakzai, E. V. Spesivtsev, V. A. Gritsenko, V. A. Pustovarov
OPTICS AND SPECTROSCOPY
(2020)