Article
Nanoscience & Nanotechnology
Konstantin V. Larionov, Jose J. Pais Pereda, Songtian Li, Seiji Sakai, Pavel B. Sorokin
Summary: Integrating half-metallic materials and 2D spacers into vertical magnetoresistive spin valves may lead to effective low-power consumption storage and memory technologies. The study investigated magnetic tunnel junctions based on ferromagnetic CFGG Heusler alloy and MoS2 spacers of different thicknesses, demonstrating a large magnetoresistance value. The findings support the development of spintronics devices utilizing half-metallic Heusler alloys and diverse transition metal dichalcogenide family.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Nanoscience & Nanotechnology
Lei Yang, Xueqin Yuan, Lirui Shen, Renyong Liu, Ju Wu, Jiajia Zhang
Summary: The contact electrodes greatly affect the performance of monolayer MoS2 devices. In this study, monolayer MoS2 and MoS2 nanobelts were synthesized on SiO2/Si substrates using chemical vapor deposition. The MoS2 nanobelt metallic edges were used as source/drain contact electrodes for the monolayer MoS2 field effect transistor. The device displayed a Schottky-like behavior and showed n-type characteristics with promising mobility, carrier concentration, and on/off ratio.
Article
Nanoscience & Nanotechnology
Kang Wang, Takashi Taniguchi, Kenji Watanabe, Jiamin Xue
Summary: Two-dimensional semiconductors show great potential as channel materials for field-effect transistors. Unlike traditional three-dimensional semiconductors, their surface with saturated chemical bonds maintains excellent properties even at monolayer thickness. However, the edges of these materials, which often go unnoticed, have important effects on devices. This study demonstrates that the edges of exfoliated and etched MoS2 are naturally p-type doped and can form p-n junctions with the bulk of the flake, which can be utilized to create rectifying or optoelectronic devices without the need for external doping.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Biochemistry & Molecular Biology
Semyon T. Baidak, Alexey V. Lukoyanov
Summary: The electronic and band structures of Gd- and Sb-based intermetallic materials were investigated using theoretical ab initio methods, taking into account the strong electron correlations of Gd-4f electrons. Different electronic properties were found in various compounds, including semimetal, half-metal, semiconductor, and metallic states, as well as topological features. These findings suggest the potential applications of Gd-Sb-based materials in fields such as transport and magnetism.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Optics
Tianlong Wen, Pengqian Wan, Chang Lu, Dainan Zhang, Min Gao, Yuan Lin, Qiye Wen, Yulong Liao, Huaiwu Zhang, Zhiyong Zhong
Summary: Active modulation of terahertz wave can be achieved by joining two terahertz metamaterials with a conductivity variable VO2 patch. The addition of a cut-wire metamaterial affects the electromagnetic response of the joined metamaterial dimer, resulting in dual resonance dips in the transmission spectrum for both insulating and conducting states of the VO2 patches.
Article
Materials Science, Multidisciplinary
Soumen Bag, Arti Garg, H. R. Krishnamurthy
Summary: In this study, a mechanism for realizing different phases including ferrimagnetic metal, antiferromagnetic half-metal, and paramagnetic metal by tuning the onsite Coulomb repulsion U in a band insulator is demonstrated. The results show that the insulating band gap can be suppressed to zero and transitions into different magnetic phases as U is increased. These findings suggest new pathways for achieving magnetically ordered metallic and half-metallic phases with potential applications in spintronics.
Article
Chemistry, Physical
Naiwrit Karmodak, Oliviero Andreussi
Summary: The catalytic activity of MoS2 with ZZ edges for the oxygen evolution reaction (OER) is influenced by surface sulfur coverages. The oxygenated ZZ-Mo edge with 0% S-coverage is found to be the most stable morphology for OER. Optimal two-site catalytic pathways on this edge significantly reduce OER overpotentials compared to basal plane and S-covered ZZ edges.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Mark J. Haastrup, Mathias H. R. Mammen, Jonathan Rodriguez-Fernandez, Jeppe Lauritsen
Summary: The study investigates the lateral interfaces formed between monolayer MoS2 flakes on Au(111) and two families of armchair graphene nanoribbons (GNRs) created through on-surface assisted Ullmann coupling. The findings show that parallel alignment between GNR armchair edges and MoS2 leads to van der Waals bonded nanoribbons, while a perpendicular orientation results in covalent bonding between a phenyl group of GNR and S on the edge. The presence of MoS2 lowers the temperatures needed for intramolecular dehydrogenation during GNR formation, leading to enhanced hydrogen recombination at the MoS2 edges.
Article
Chemistry, Physical
Yan Zhao, Liheng Zheng, Shiyi Han, Bo Xu, Zheyu Fang, Jin Zhang, Lianming Tong
Summary: This study reveals the abrupt enhancement of Raman scattered light at the edges of two-dimensional (2D) materials, which is closely related to the polarization of the incident light. The edge structure also modulates the polarization and selection rule of Raman scattered light.
Article
Chemistry, Inorganic & Nuclear
Yanru Liu, Zewei Lei, Xinye Li, Chuyuan Lin, Renpin Liu, Changlin Cao, Qinghua Chen, Mingdeng Wei, Lingxing Zeng, Qingrong Qian
Summary: In this study, stable Sb-doped metallic 1T phase molybdenum sulfide nanosheets were successfully designed and displayed excellent cycling performance and capacity in both sodium-ion batteries and potassium-ion batteries. This research provides new insights for the design of advanced anode materials with T-phase structure.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Multidisciplinary
Hairui Bao, Bao Zhao, Yang Xue, Hao Huan, Guanyi Gao, Xiaojuan Liu, Zhongqin Yang
Summary: The study proposes a new two-dimensional covalent-organic Cr monolayer material with various half-metallic nodal loops, showing good stability and promising applications in low-power-consuming spintronics and electronics. The material exhibits a combination of spintronics and semimetals, and topological phase transition can be induced by applying strain, indicating versatility and potential in future electronic devices.
Article
Chemistry, Physical
Adriain Dewambrechies, Alexander Yu. Polyakov, Betul Kucukoz, Timur O. Shegai
Summary: In this study, the formation of strained ultrasharp zigzag edges in MoS2 multilayers produced by anisotropic wet etching is analyzed. The topography of the edges is determined by the relative stability of different crystallographic directions and interlayer interactions. The spectroscopic characteristics of these edges, including enhanced second-order nonlinearity, are studied, and it is confirmed that ultrasharp hexagonal nanoholes in MoS2 grow along the most stable crystallographic directions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Review
Physics, Applied
Kejie Bao, Junyi Zhu
Summary: This article mainly discusses the zigzag edges in the MoS2 system, focusing on the physical properties of unreconstructed edges and the principles of edge reconstructions based on the electron counting model, discussing intrinsic edge reconstructions with different periodicities, and the effects of edge passivation with extrinsic atoms.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann
Summary: Transition-metal dichalcogenides like MoS2 are promising electrocatalysts for hydrogen production via the HER, with the 50%S S-edge potentially being active for HER. Adsorbed hydrogen on MoS2 interacts with sulfur to form HER-active sites, with the presence of water and OH influencing the stability and evolution of the edges over time.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Sander O. Hanslin, Hannes Jonsson, Jaakko Akola
Summary: This study employs a grand-canonical approach to calculate the kinetics of the hydrogen evolution reaction on intrinsic sites of MoS2. The results reveal that certain edge configurations, particularly S-deficient edges on the Mo-termination, exhibit significantly higher activity. The findings suggest that catalyst design for transition metal dichalcogenides should focus on modifying the metal sites rather than activating the chalcogen sites.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Nataliia S. Vorobeva, Alexey Lipatov, Angel Torres, Jun Dai, Jehad Abourahma, Duy Le, Archit Dhingra, Simeon J. Gilbert, Pavlo Galiy, Taras M. Nenchuk, Dmitry S. Muratov, Talat S. Rahman, Xiao Cheng Zeng, Peter A. Dowben, Alexander Sinitskii
Summary: Theoretical and experimental investigations were conducted on mechanically exfoliated In4Se3 flakes, revealing anisotropic electronic properties and comparable electron mobility on Si/SiO2. In4Se3 devices exhibit a visible range photoresponse on a timescale of less than 30 ms, depending on the polarization of the excitation light.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Physics, Condensed Matter
Kortney Almeida, Katerina Chagoya, Alan Felix, Tao Jiang, Duy Le, Takat B. Rawal, Prescott E. Evans, Michelle Wurch, Koichi Yamaguchi, Peter A. Dowben, Ludwig Bartels, Talat S. Rahman, Richard G. Blair
Summary: The reaction of methanol with carbon monoxide, a fundamental step towards higher alcohols, can be isolated by using homogenous single-layer MoS2 films coated with sub-single layer amounts of gold. The formation of acetaldehyde through carbonylation of methanol is facilitated by the presence of single-layer MoS2 and supported gold clusters.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Tobias W. Morris, David L. Wisman, Nassem U. Din, Duy Le, Talat S. Rahman, Steven L. Tait
Summary: By tuning the redox-active ligands, the oxidation state of vanadium metal centers can be tuned from II to IV, leading to different single-site metal centers with similar coordination environments.
Article
Chemistry, Physical
Ting-Chieh Hung, Duy Le, Talat Rahman, Karina Morgenstern
Summary: In this study, the distribution of water on Ag(111)-supported graphitic zinc oxide islands was investigated using variable temperature scanning tunneling microscopy and ab initio calculations. It was found that water clusters were mainly confined to the hcp regions of the ZnO moire pattern, and a higher cluster density was observed at the island border.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Brandon T. Blue, Stephanie D. Lough, Duy Le, Jesse E. Thompson, Talat S. Rahman, R. Sankar, Masahiro Ishigami
Summary: This study investigates the exfoliation of bulk nickel ditelluride under ultra-high vacuum to generate a clean surface for scanning tunneling microscopy and spectroscopy. Multiple features in the observed electronic density of states near the Fermi level are analyzed and compared to calculated band structures. The results suggest the presence of spin-polarized surface states, but trivial states close to the Fermi level may interfere with their potential utility in spintronic applications.
Article
Chemistry, Physical
Eman Wasim, Naseem Ud Din, Duy Le, Xuemei Zhou, George E. Sterbinsky, Michael S. Pape, Talat S. Rahman, Steven L. Tait
Summary: The selective hydrogenation of acetylene to ethylene is achieved through a ligand-coordinated supported catalyst strategy. The presence of more ligand in the catalyst leads to higher selectivity. The catalyst structure and reaction mechanism were studied, providing insights for the design of future single-site heterogeneous catalysts.
JOURNAL OF CATALYSIS
(2022)
Article
Nanoscience & Nanotechnology
John Koptur-Palenchar, Miguel Gakiya-Teruya, Duy Le, Jun Jiang, Rui Zhang, Xuanyuan Jiang, Hai-Ping Cheng, Talat S. Rahman, Michael Shatruk, Xiao-Xiao Zhang
Summary: A new type of 2D material composed of discrete magnetic molecules with strong anisotropic intermolecular interactions has been reported. This material can serve as a precursor to a new class of 2D materials, allowing control of molecular functionalities through substrate and interlayer interactions.
NPJ 2D MATERIALS AND APPLICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Esha Mishra, Thilini K. Ekanayaka, Theodoros Panagiotakopoulos, Duy Le, Talat S. Rahman, Ping Wang, Kayleigh A. McElveen, Jared P. Phillips, M. Zaid Zaz, Saeed Yazdani, Alpha T. N'Diaye, Rebecca Y. Lai, Robert Streubel, Ruihua Cheng, Michael Shatruk, Peter A. Dowben
Summary: This study investigates the influence of an interface between a semiconducting polyaniline polymer or a polar poly-D-lysine molecular film and valence tautomeric complexes on the electronic structure. X-ray photoemission, X-ray absorption, inverse photoemission, and optical absorption spectroscopy measurements, guided by density functional theory, were used to identify electronic transitions and orbitals. The choice of substrate had little effect on the electronic structure, except for slight modifications in binding energies and orbital levels. A significant ligand-to-metal charge transfer state was observed in the Co-II high-spin state, which was insensitive to the interface between the polymer and tautomeric complexes.
Article
Chemistry, Physical
Thilini Ekanayaka, Tao Jiang, Emilie Delahaye, Olivier Perez, Jean-Pascal Sutter, Duy Le, Alpha T. N'Diaye, Robert Streubel, Talat S. Rahman, Peter A. Dowben
Summary: A chiral 3D coordination compound, [Gd-2(L)(2)(ox)(2)(H2O)(2)], arranged around a dinuclear Gd unit, has been characterized by X-ray photoemission and X-ray absorption measurements. The Gd 5p core level photoemission spectra indicate the dominance of spin orbit coupling over j-J coupling observed in the Gd metal spectra, suggesting the absence of inversion symmetry due to the ligand field. Density functional theory calculations predict antiferromagnetic alignment of the Gd-2 dimers and a band gap consistent with optical absorption.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Wei Tan, Shaohua Xie, Duy Le, Weijian Diao, Meiyu Wang, Ke-Bin Low, Dave Austin, Sampyo Hong, Fei Gao, Lin Dong, Lu Ma, Steven N. Ehrlich, Talat S. Rahman, Fudong Liu
Summary: Constructing single atom catalysts with fine-tuned coordination environments can lead to satisfactory catalytic performance. By controlling the calcination temperature, CeO2 supported Pt single atom catalysts with precisely controlled coordination environments were successfully synthesized. The different Pt-CeO2 coordination environments have an impact on reactant adsorption/activation and product desorption, thus resulting in different catalytic performance.
NATURE COMMUNICATIONS
(2022)
Letter
Chemistry, Physical
Duy Le, Talat S. Rahman
Article
Physics, Condensed Matter
Naseem Ud Din, Duy Le, Talat S. Rahman
Summary: Creation, stabilization, characterization, and control of single transition metal atoms in metal organic networks show promise as single atom catalysts. Density functional theory calculations reveal that linear chains formed by dipyridyl tetrazine ligands coordinating with transition metal atoms have planar or non-planar geometries depending on the metal atom. The chains can be stabilized with high formation energies and pave the way for future studies of CO oxidation.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Neha Nayyar, Duy Le, Volodymyr Turkowski, Talat S. Rahman
Summary: In this study, we investigated the effect of electron-phonon coupling on electron doped monolayer MoS2 using a combination of theoretical methods. The results showed that even with low doping levels, the electron-phonon coupling had a significant impact on the emissive properties and response to femtosecond laser pulses. The monolayer MoS2 also exhibited ultrafast relaxation of the electronic subsystem and high carrier mobility.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Andrew Brooks, Tao Jiang, Shuanglong Liu, Duy Le, Talat S. Rahman, Hai-Ping Cheng, Xiao-Guang Zhang
Summary: Carrier mobility in graphene on a GaAs substrate and its change due to the adsorption of molecular magnets, Mn-12 and [Mn-3](2), on the surface of graphene, is calculated from first principles. Significant changes in carrier mobility due to the adsorption of the molecules and due to differences in linkers suggest mobility measurement as a possible sensitive probe of magnetic molecules. The study compares the carrier mobility for different organic ligands of Mn-12 and different linkers for [Mn-3](2), indicating the importance of molecular structure in affecting carrier mobility in graphene.
Article
Chemistry, Physical
Tao Jiang, Duy Le, Takat B. Rawal, Talat S. Rahman
Summary: The study investigates the adsorption and vibrational characteristics of syngas molecules on defect-laden hexagonal boron nitride through ab initio calculations, providing insights into the interaction of these molecules with dh-BN and the role of defect states. It suggests that dh-BN samples with V-N defects may serve as potential catalyst candidates for CO2 hydrogenation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
