Article
Materials Science, Multidisciplinary
Samira Jalilvand, Hamze Mousavi, Mahdi Irani
Summary: The effect of hydrogenation on the density of states, band structure, Pauli magnetic susceptibility, and electronic heat capacity of F-graphene were investigated. It was found that hydrogenation leads to a metal-to-semiconductor transition in F-graphene due to changes in its density of states and band structure, resulting in the formation of a bandgap.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Pablo Alvarez-Rodriguez, Victor Manuel Garcia-Suarez
Summary: Research investigates the electronic and transport properties of graphene nanogaps modified with different passivating atoms, revealing variations in conductance and current patterns among different elements.
Article
Chemistry, Multidisciplinary
Aleksander Bach Lorentzen, Mehdi Bouatou, Cyril Chacon, Yannick J. Dappe, Jerome Lagoute, Mads Brandbyge
Summary: Recent studies have shown the spatial control of nitrogen dopant concentration in graphene using a molecular mask. This technique enables the creation of ballistic electron optics-like structures and has implications for current focusing and quantized conductance.
Article
Materials Science, Multidisciplinary
Yuki Kawamura, Yasuhito Ohta
Summary: In this study, the time evolution and annihilation mechanism of a dislocation pair in graphene are investigated through molecular dynamics simulations and first principles calculations. The characteristic bonding states around the dislocation structures are revealed, and the self-healing behavior of graphene is demonstrated.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Seyede Mahtab Hosseini, Azim Soltanabadi, Majid Abdouss, Saeedeh Mazinani
Summary: In this study, density functional theory was used to investigate the adsorption of Folic acid on a carrier made from graphene oxide/chitosan composite. The results showed that in the GO-CS structure, two chitosan molecules were connected to the GO molecule on opposite sides with maximum distance between them. The interaction through hydrogen bonds between molecules was determined, providing insights into the stability of the formed pairs.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Nanoscience & Nanotechnology
Yaning Wang, Xiang Gao, Kaining Yang, Pingfan Gu, Xin Lu, Shihao Zhang, Yuchen Gao, Naijie Ren, Baojuan Dong, Yuhang Jiang, Kenji Watanabe, Takashi Taniguchi, Jun Kang, Wenkai Lou, Jinhai Mao, Jianpeng Liu, Yu Ye, Zheng Han, Kai Chang, Jing Zhang, Zhidong Zhang
Summary: Interfacing graphene with an antiferromagnetic insulator CrOCl enables the observation of strong interfacial coupling. Using dual gates, we demonstrate an unusual quantum Hall effect in graphene samples in contact with CrOCl, leading to the development of two distinct quantum Hall phases.
NATURE NANOTECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Niklas Hofmann, Leonard Weigl, Johannes Gradl, Neeraj Mishra, Giorgio Orlandini, Stiven Forti, Camilla Coletti, Simone Latini, Lede Xian, Angel Rubio, Dilan Perez Paredes, Raul Perea Causin, Samuel Brem, Ermin Malic, Isabella Gierz
Summary: Ultrafast charge separation after photoexcitation is a common phenomenon in various van-der-Waals heterostructures with great relevance for future applications in light harvesting and detection. Theoretical understanding of this phenomenon converges towards a coherent mechanism through charge transfer states accompanied by energy dissipation into strongly coupled phonons. The detailed microscopic pathways are material specific as they sensitively depend on the band structures of the individual layers, the relative band alignment in the heterostructure, the twist angle between the layers, and interlayer interactions resulting in hybridization.
Article
Nanoscience & Nanotechnology
Moyassar Meshhal, Oliver Kuehn
Summary: Graphene oxide (GO) is attracting attention for its potential applications in water remediation. However, controversy exists regarding the self-diffusion of water confined between GO sheets, with simulations showing either a slowdown or no effect. In this study, MD simulations using a DFT-based tight-binding method were performed, revealing a 2-3 times reduction in diffusion coefficient of water between GO sheets compared to bulk water.
ACS APPLIED NANO MATERIALS
(2022)
Article
Chemistry, Physical
Chang-Eun Kim, Jiwoo Lee, Aron Walsh, Vincenzo Lordi, David F. Bahr
Summary: This study used density functional theory to calculate the energy and electronic structure of graphene models with different curvatures and hydrogen adsorption sites. The study found that the orientation of ripples affects the bandgap of graphene, while the adsorption energy of hydrogen depends on the curvature. Adsorbed hydrogen alters the curvature, resulting in weakened adsorption on neighboring sites, explaining the experimentally observed dynamic equilibrium stoichiometry of hydrogenated graphene.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Roya Majidi
Summary: The study investigates the structural and electronic properties of S-graphene nanotubes formed by rolling up a single layer of S-graphene. It is found that zigzag S-graphene nanotubes are stable at room temperature, while armchair S-graphene nanotubes are not thermally stable. The nanotubes exhibit metallic or semiconducting properties, with the band gap of semiconducting nanotubes decreasing as the tube size increases.
DIAMOND AND RELATED MATERIALS
(2021)
Article
Physics, Condensed Matter
Eugene Kogan, Vyacheslav M. Silkin
Summary: The paper presents the symmetry labeling of all electron bands in graphene obtained by combining numerical band calculations and analytical analysis based on group theory. The predictions about relative positions of the bands which can be made on the basis of each of the models just using the group theory are complimentary.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2021)
Article
Multidisciplinary Sciences
Dahvyd Wing, Guy Ohad, Jonah B. Haber, Marina R. Filip, Stephen E. Gant, Jeffrey B. Neaton, Leeor Kronik
Summary: This study presents a simple and inexpensive method to accurately predict fundamental band gaps of crystalline solid-state systems. The method, based on nonempirical optimal tuning of a screened range-separated hybrid functional, has been benchmarked against experiment and found to yield quantitative accuracy across a range of systems.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Physical
Paige Brimley, Hussain Almajed, Yousef Alsunni, Abdulaziz W. Alherz, Zachary J. L. Bare, Wilson A. Smith, Charles B. Musgrave
Summary: This study uses Grand Canonical Density Functional Theory (GC-DFT) to model the electrochemical CO2 reduction process over metal-and nitrogen-doped graphene catalysts (MNCs) and includes the effects of the applied potential. The results predict effective catalysis of CO2R by Sc, Ti, Co, Cu, and Zn-N4Cs at moderate to large reducing potentials. The GC-DFT-computed density of states analysis demonstrates the critical role of adsorbed *CO2- anion in CO2R activation.
Article
Chemistry, Physical
Paige Brimley, Hussain Almajed, Yousef Alsunni, Abdulaziz W. Alherz, Zachary J. L. Bare, Wilson A. Smith, Charles B. Musgrave
Summary: In this study, electrochemical CO2 reduction (CO2R) over metal-and nitrogen-doped graphene catalysts (MNCs) was modeled using grand canonical density functional theory (GC-DFT), explicitly including the effects of the applied potential. The results predict that certain MNCs effectively catalyze CO2R at moderate to large reducing potentials, with ZnN4C identified as a promising electrocatalyst across a range of potentials. Thermodynamic analysis reveals insights into the pH independence of CO production and the rate-determining step of CO2R over specific catalysts.
Article
Chemistry, Physical
Zhihao Li, Xiucai Sun, Xiaoli Sun, Wan-Jian Yin, Zhongfan Liu
Summary: This study investigated the impact of substrate characteristics on the quality of graphene and found that the crystallographic orientation of the metal substrate, such as Cu (100), is crucial for producing high-quality and superclean graphene. The study also identified that low graphene defect density and high nucleation rate on the Cu(100) facet contribute to the suppression of amorphous carbon formation and facilitate rapid graphene synthesis.
Article
Multidisciplinary Sciences
Huimin Yang, Shibo Xi, Na Guo, Mu Wang, Lingmei Liu, Pin Lyu, Xiaolong Yu, Jing Li, Haomin Xu, Xiao Hai, Zejun Li, Xinzhe Li, Tao Sun, Xiaoxu Zhao, Yu Han, Wei Yu, Jie Wu, Chun Zhang, Honghan Fei, Ming Joo Koh, Jiong Lu
Summary: A ligand exchange strategy is used to exfoliate bulk cuprate crystals into atomically thin 2D cuprate layers, which have periodic unsaturated copper single sites that promote efficient oxidative Chan-Lam coupling. The catalytic active sites in the 2D cuprate layers are found to be coordinatively unsaturated CuO4(II) single sites and Cu(I) species, which are stable and recyclable in reactions and show good performance in complex molecule derivatization.
NATIONAL SCIENCE REVIEW
(2023)
Article
Chemistry, Physical
Yun Chen, Jingyu He, Shijie Wang, Yuan Ping Feng, Jun Zhou
Summary: This work reports a new type of Janus structures, Janus electrenes with different cation layers. By substituting one of the two zirconium cation layers in Zr2Cl2 with group I to III elements, nine Janus 2D materials have been generated, showing dramatically different electronic and magnetic properties. The results provide a new dimension of freedom to effectively tune the electronic and magnetic properties of electrenes, paving the way for novel applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Multidisciplinary
Xiaocang Han, Jing-Yang You, Shengqiang Wu, Runlai Li, Yuan Ping Feng, Kian Ping Loh, Xiaoxu Zhao
Summary: Transition-metal trihalides MX3 belong to a family of novel 2D magnets with topological magnons and electromagnetic properties, showing great potential in next-generation spintronic devices. However, direct atomic-scale analysis of MX3 is challenging due to their air instability, making information on stacking-registry-dependent magnetism elusive. In this study, we report a nondestructive transfer method to realize intact transfer of bilayer MX3 and provide a full spectrum of stacking orders in MX3 with atomic precision, revealing their associated magnetic ground states. The study sheds light on the structural basis of diverse magnetic orders in MX3, paving the way for modulating magnetic couplings via stacking engineering.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Saba Khan, Yuan-Ping Feng, Nacir Tit
Summary: Designing 2D materials with half-metallicity is crucial for spintronic devices. By using manganese as a catalyst combined with specific metal atoms, it is possible to achieve half-metallicity, which is attributed to the ferromagnetic coupling interactions between the catalysts and periodic boundaries.
Article
Materials Science, Multidisciplinary
Wadha Alfalasi, Yuan Ping Feng, Nacir Tit
Summary: The aim of this study is to search/design transition-metal TM doped transition-metal dichalcogenide TMD monolayers that can exhibit half-metallicity. The investigation showed positive results on (Mn, Fe, and Ni)-doped MoS2 MLs and (V, Mn, Fe, and Co)-doped MoSe2 in smaller sample sizes of 4 x 4, 5 x 5, and 6 x 6 primitive cells. The disappearance of half metallicity in larger samples can be attributed to the existence of ferromagnetic-coupling interactions and a drastic change in magnetization.
Article
Chemistry, Physical
Tong Yang, Ke Yang, Tao Zhu, Ting Ting Song, Tian Bao, Jun Zhou, Shi Jie Wang, Yunjiang Jin, Martin Callsen, Ming Yang
Summary: The structural reconstruction-modulated electronic, polaronic, and excitonic properties of a non-layered oxide at the monolayer limit are uncovered in this study. The stable titanium dioxide (TiO2) monolayer is shown to have distinct surface Kagome sublattices with a topologically nontrivial flat band at the valence band edge. The monolayer TiO2 exhibits strong electron-lattice coupling, which results in the formation of small electron polarons and a reduced band gap energy into the visible light range.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Engineering, Electrical & Electronic
Jiajun Linghu, Tingting Song, Tong Yang, Jun Zhou, Kimyong Lim, Chornghaur Sow, Ming Yang, Yuanping Feng, Xuezhi Wang
Summary: In this study, various stable semiconducting Zn-C compounds were discovered through particle swarm optimization and first-principles calculations. These compounds have stronger covalent Zn-C bonding characteristics compared to the metal rocksalt zinc carbide. Importantly, three of the compounds have direct or quasi-direct band gaps within the desirable energy range for optoelectronic applications. The electronic transitions across these band gaps contribute to the blue and near-infrared light emissions of carbon-doped ZnO.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Multidisciplinary
Lizhu Ren, Liang Liu, Xiaohe Song, Tieyang Zhao, Xiangjun Xing, Yuan Ping Feng, Jingsheng Chen, Kie Leong Teo
Summary: Magnetic Weyl semimetals (MWSMs) have unconventional transport phenomena and can be electrically manipulated by spin-orbit torque (SOT). High-quality Co2MnGa film is confirmed to have MWSM state, and its magnetization and topology can be controlled electrically. Current-induced SOT switches the topological magnetic state of Co2MnGa in both 180-degree and 90-degree manners. This work opens up more possibilities for spintronic applications based on topological materials.
Article
Multidisciplinary Sciences
Mengxi Wang, Jun Zhou, Xiaoguang Xu, Tanzhao Zhang, Zhiqiang Zhu, Zhixian Guo, Yibo Deng, Ming Yang, Kangkang Meng, Bin He, Jialiang Li, Guoqiang Yu, Tao Zhu, Ang Li, Xiaodong Han, Yong Jiang
Summary: In this study, an antiferromagnetic insulator-based heterostructure, NiO/Ta/Pt/Co/Pt, is proposed for spin polarization control. Zero-field magnetization switching can be achieved through modulation of the out-of-plane component of spin polarization at the NiO/Pt interface. The switching ratio can be effectively tuned by the substrates, offering a promising platform for energy-efficient spintronic devices.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Tong Yang, Yingzhi Zhao, Yang Zuo, Jianwei Chai, Zefeng Chen, Lai Mun Wong, Tian Bao, Shijie Wang, Yun Jiang Jin, Ming Yang
Summary: This study reports a method for preparing nitrogen-doped titanium dioxide (N-TiO2) films with visible-light activity and improved transparency. By using pulsed magnetron sputtering, a high concentration of up to 7.5% nitrogen has been incorporated into anatase TiO2 films, resulting in a significantly reduced band gap of approximately 1.92 eV and remarkable photocatalytic performance in the visible-light range. Importantly, the transparency of the films does not decrease significantly even at high doping concentrations, unlike samples prepared using conventional direct current (DC) sputtering process. First-principles calculations reveal that the improved nitrogen incorporation at substitutional lattice sites is responsible for the reduced band gap and improved transparency. This work demonstrates a viable method to achieve transparent N-TiO2 films with visible-light activity, which could have various environmental applications such as self-cleaning glass.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Nanoscience & Nanotechnology
Kah-Meng Yam, Yongjie Zhang, Na Guo, Zhuoling Jiang, Hui Deng, Chun Zhang
Summary: By using computational modeling and calculations, we have proposed a new class of two-dimensional atomically thin crystals called 2D graphitic metal carbides (g-MCs), which contain metal-C3 (MC3) moieties periodically distributed in a graphenic lattice. These g-MCs exhibit high stability due to carbon-backbone-mediated metal-metal interactions. The tunability of electronic properties and the exceptional electrocatalytic performance of g-MnC towards CO2 reductive reaction for formic acid formation suggest great potential for various applications.
Article
Materials Science, Multidisciplinary
Yi-Ming Zhao, Chun Zhang, Sunmi Shin, Lei Shen
Summary: Two-dimensional bilayer structures, such as bilayer hexagonal boron nitride (h-BN), exhibit unique properties that can be manipulated for potential applications in slidetronics. This study investigates the thermal conductivity of sliding bilayer h-BN structures and demonstrates that the lattice configurations and strain can influence the thermal transport behavior. The results show that boron head-to-head stacking (B-B) structures have lower thermal conductivity compared to nitrogen on the top of boron stacking (B-N) structures.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Jun Zhou, Zishen Wang, Shijie Wang, Yuan Ping Feng, Ming Yang, Lei Shen
Summary: This study reports a novel charge density wave that generates 2D ferromagnetism instead of suppressing it by forming interstitial anionic electrons as the charge modulation mechanism. This transition introduces a new magnetic form of CDWs, offering promising opportunities for exploring novel fundamental physics and advanced spintronics applications.
NANOSCALE HORIZONS
(2023)
Article
Chemistry, Physical
Haifa Qiu, Tong Yang, Jun Zhou, Ke Yang, Yiran Ying, Keda Ding, Ming Yang, Haitao Huang
Summary: Using ferroelectric BaTiO3 as a model system, this study investigates the impact of polarization states on the hydrogen evolution reaction (HER) performance. The results reveal that BaTiO3 with in-plane polarization exhibits improved HER activity, while the out-of-plane polarization does not. Surface rumpling induced by surface relaxation and polarization states play a crucial role in determining the surface polarization and significantly affect the chemical reactivity of surface oxygen.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Review
Chemistry, Physical
Keda Ding, Tong Yang, Man Tai Leung, Ke Yang, Hao Cheng, Minggang Zeng, Bing Li, Ming Yang
Summary: This article provides an overview of data-driven strategies in the design of high-performance electrocatalysts, including high throughput experiments, high-throughput calculations, and machine learning. By integrating these methods, the development of electrocatalysts can be accelerated, promoting the advancement of green energy technologies and addressing the challenges posed by global climate change.
CURRENT OPINION IN ELECTROCHEMISTRY
(2023)
