Article
Chemistry, Multidisciplinary
Stefano Chiodini, James Kerfoot, Giacomo Venturi, Sandro Mignuzzi, Evgeny M. Alexeev, Barbara Teixeira Rosa, Sefaattin Tongay, Takashi Taniguchi, Kenji Watanabe, Andrea C. Ferrari, Antonio Ambrosio
Summary: In this study, tapping mode atomic force microscopy phase-imaging was used to directly visualize and quantify the spatial modulation of van der Waals (vdW) interlayer interactions in twisted layered materials. The results showed that a moire superlattice in the phase channel was observed only when noncontact forces were probed, indicating the modulation of vdW potential at the sample surface. The ability to modulate the vdW potential at the interface by layer twisting could be used for local adhesion engineering and surface functionalization.
Article
Chemistry, Multidisciplinary
Cuihuan Ge, Danliang Zhang, Feiping Xiao, Haipeng Zhao, Mai He, Lanyu Huang, Shijin Hou, Qingjun Tong, Anlian Pan, Xiao Wang
Summary: Transition metal dichalcogenide heterobilayers exhibit strong moire potentials that can trap interlayer excitons at different locations within one moire unit cell. In this study, high-temperature interlayer excitons trapped at separate moire locales in WS2/WSe2 heterobilayers are observed and modulated. The emission of these excitons can be controlled through engineering the heterointerface with different phonon scattering and the emission energy can be further modulated via strain engineering. These highly tunable interlayer excitons provide valuable insights into moire-exciton physics and have potential applications in high-temperature excitonic devices.
Article
Nanoscience & Nanotechnology
Youzhe Yang, Jun Ma, Jie Yang, Yingyan Zhang
Summary: Graphene, hexagonal boron nitride (h-BN), and their heterostructures are considered promising thermal interface materials due to their excellent thermal properties. This study investigates the thermal conductivity of three-dimensional GBN van der Waals heterostructures through simulations and explores various techniques to modulate the thermal conductivity.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Nanoscience & Nanotechnology
Xin Wu, Qiang Han
Summary: This study systematically investigated the phonon thermal transport across multilayer Gr/h-BN vdW heterostructures, revealing important findings on the structural configuration and external modulation at the Gr/h-BN interface. It uncovers the physical mechanisms underlying the changes in the interfacial thermal conductance (ITC) and suggests directions for its modulation.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Multidisciplinary Sciences
Long Zhang, Fengcheng Wu, Shaocong Hou, Zhe Zhang, Yu-Hsun Chou, Kenji Watanabe, Takashi Taniguchi, Stephen R. Forrest, Hui Deng
Summary: Controlling matter-light interactions with cavities is crucial in modern science and technology. By integrating MoSe2-WS2 heterobilayers in a microcavity, cooperative coupling between moire-lattice excitons and microcavity photons has been established, providing versatile control of both matter and light. This moire polariton system combines strong nonlinearity and microscopic-scale tuning of matter excitations, offering a platform to study collective phenomena from tunable arrays of quantum emitters.
Article
Chemistry, Multidisciplinary
Weijun Ren, Yulou Ouyang, Pengfei Jiang, Cuiqian Yu, Jia He, Jie Chen
Summary: This study explores the influence of interlayer rotation angle theta on interfacial thermal transport across graphene/h-BN heterostructure using molecular dynamics simulation. The thermal conductance at the interface decreases with increasing rotation angle, mainly due to the reduction in low-frequency phonon contribution. Rotation enhances surface fluctuation in the graphene layer, leading to a rotation angle-dependent thermal conductance.
Article
Materials Science, Multidisciplinary
John Radly M. Sevilla, Darwin B. Putungan
Summary: The study employed density functional theory calculations to investigate the structural and electronic properties of graphene on hexagonal boron nitride (hBN) as a 2D van der Waals heterostructure. Various van der Waals corrections were applied, with the TS correction proving to be the most suitable for predicting graphene-hBN adhesion energy. Different implementations of van der Waals corrections were shown to affect graphene-hBN electronic properties, highlighting the importance of accurate corrections in theoretical studies.
MATERIALS RESEARCH EXPRESS
(2021)
Article
Physics, Multidisciplinary
M. Sadegh Alborzi, Ali Rajabpour
Summary: This study investigates the heat transport in bilayer graphene/h-BN and graphene/h-BN van der Waals heterostructures using a simulation approach, finding that thermal conductivity increases with the system length. It also shows that heat transport in graphene/h-BN heterostructures is better than in monolayer graphene or h-BN, and the heat fluxes through each layer in bilayer structures converge when the system size is larger than 100 nm.
EUROPEAN PHYSICAL JOURNAL PLUS
(2021)
Article
Materials Science, Multidisciplinary
Sangkha Borah, Dinesh Yadav, Maxim Trushin, Fabian Pauly
Summary: This study presents a comprehensive ab initio investigation of the hot carrier dynamics at the h-BN/graphene interface. The results show that there is a weak coupling between low-energy optical phonons and electrons at the h-BN/graphene interface, leading to a reduced thermalization bottleneck effect compared to other bilayer and multilayer structures.
Article
Chemistry, Multidisciplinary
Abhinandan Antony, Martin Gustafsson, Guilhem J. Ribeill, Matthew Ware, Anjaly Rajendran, Luke C. G. Govia, Thomas A. Ohki, Takashi Taniguchi, Kenji Watanabe, James Hone, Kin Chung Fong
Summary: By utilizing van der Waals materials, quantum bits can be reduced in size while maintaining capacitance and quantum coherence, potentially enabling high qubit-density quantum processors. This study demonstrates the broad utility of layered heterostructures in low-loss, high-coherence quantum devices.
Article
Materials Science, Multidisciplinary
Andrey Chaves, Lucian Covaci, Francois M. Peeters, Milorad Milosevic
Summary: In a twisted van der Waals heterostructure, a twin boundary separates regions with nearly opposite inter-layer twist angles. In a MoS2/WSe2 bilayer, topologically protected chiral moire exciton states are confined at the twist boundary, which are one-dimensional and uni-directional excitons composed of electronic states with opposite valley/spin character, enabling intrinsic, guided, and far-reaching valley-polarized exciton currents.
Review
Chemistry, Multidisciplinary
Yanping Liu, Cheng Zeng, Juan Yu, Jiahong Zhong, Bo Li, Zhengwei Zhang, Zongwen Liu, Zhiming M. Wang, Anlian Pan, Xidong Duan
Summary: Recent advances in moire superlattices and moire excitons have attracted attention in optoelectronics and materials research. However, lagging theoretical development and inefficient processing technologies limit their potential applications. Continued research is likely to lead to breakthroughs and innovations in solid-state physics and materials science.
CHEMICAL SOCIETY REVIEWS
(2021)
Article
Multidisciplinary Sciences
Sheng Wang, Seokjae Yoo, Sihan Zhao, Wenyu Zhao, Salman Kahn, Dingzhou Cui, Fanqi Wu, Lili Jiang, M. Iqbal Bakti Utama, Hongyuan Li, Shaowei Li, Alexander Zibrov, Emma Regan, Danqing Wang, Zuocheng Zhang, Kenji Watanabe, Takashi Taniguchi, Chongwu Zhou, Feng Wang
Summary: Surface plasmons in mixed-dimensional heterostructures can be highly modulated with electrostatic gating, possibly due to plasmon hybridization. The ability to modulate plasmon wavelengths and retain high figures of merit in the 1D-2D heterostructure suggests potential for diverse designs of tunable plasmonic nanodevices.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Byung Chul Jang, Hamin Park
Summary: This study proposes a vdW gate stack based on graphene, MoS2, and hBN for the next-generation flash memory devices. By tuning the bandgap of hBN, it can form different layers with suitable energy band offsets for program/erase operations and charge storage.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Ya Feng, Henan Li, Taiki Inoue, Shohei Chiashi, Slava Rotkin, Rong Xiang, Shigeo Maruyama
Summary: The synthesis of one-dimensional van der Waals heterostructures enables new possibilities in electronics and optoelectronics, with different electrical characteristics induced by natural doping in semiconducting single-walled carbon nanotubes and molybdenum disulfide. Assembling semiconducting single-walled carbon nanotubes, insulating boron nitride nanotubes, and semiconducting molybdenum disulfide nanotubes creates a radial semiconductor-insulator-semiconductor heterojunction. Application of opposite potential polarity on these nanotubes leads to a rectifying effect.
Article
Chemistry, Physical
M. Alihosseini, S. Ghasemi, S. Ahmadkhani, M. Alidoosti, D. Nasr Esfahani, F. M. Peeters, M. Neek-Amal
Summary: The paper uses a multiscale modeling approach to investigate the band flattening of oxidized monolayer graphene, finding that the width of the flat bands can be tuned by various factors including strain, electric field, and functional group density. Conducting state transitions and impurity-induced flat bands were observed, providing new insights into research on band flattening in monolayer graphene.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Condensed Matter
Nasim Hassani, Mehdi Neek-Amal
Summary: Using first-principles calculations, this study investigates the pore-particle interaction in angstrom-sized pores created in 2D-materials. The translocation energy barrier and surface diffusion energy barrier are calculated for various gases and molecules, revealing a different critical incident angle and dominant permeation mechanisms for particles with different kinetic diameters.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Fatemeh Shahbazi Farahani, Mohammad S. Rahmanifar, Abolhassan Noori, Maher F. El-Kady, Nasim Hassani, Mehdi Neek-Amal, Richard B. Kaner, Mir F. Mousavi
Summary: The need for sustainable energy production and storage has led researchers to explore advanced functional materials. In this study, a reductive electrosynthesis method was used to prepare a trimetallic metal-organic framework (MOF) with excellent electrocatalytic and energy storage properties.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Nanoscience & Nanotechnology
Mahrokh Nazari, Abolhassan Noori, Mohammad S. Rahmanifar, Maher F. El-Kady, Nasim Hassani, Mehdi Neek-Amal, Richard B. Kaner, Mir F. Mousavi
Summary: Transition-metal chalcogenides, such as nickel selenide, have shown promise as materials for energy storage applications due to their abundant supply, high theoretical capacity, and excellent electrical conductivity. In this study, a facile and efficient electrodeposition method was used to prepare high-performance nickel selenide nanostructures, which exhibited superior energy storage performance when converted to specific polymorphs through cycling. A hybrid device consisting of activated carbon and nickel selenide was fabricated, delivering high specific energy, specific power, and exceptional cycling stability. The enhanced performance of the device was attributed to the development of high-performance nickel selenide polymorphs. Density functional theory calculations were also employed to investigate the origins of the superior energy storage performance, revealing the importance of the density of states, electrical conductivity, and quantum capacitance. This study provides an appealing approach for tailoring the phase composition of nickel selenide, offering an alternative to commonly used templated synthesis methods.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
M. Alihosseini, F. Khoeini, M. Neek-Amal
Summary: The migration and conversion of oxygen functional groups on graphene sheet have potential applications in high-tech. The activation energy barrier against epoxy movement over graphene is significant. Various methods have been proposed to overcome this barrier. In this study, the effects of external electric fields and solvents on the barrier were investigated using first principles calculations. The results show that epoxy migration is facilitated by the presence of a hydroxyl group on the opposite side of the surface, applying a perpendicular electric field weakens the C-O bonds and reduces the barrier, solvents with higher dielectric constant decrease the barrier, applying an electric field polarizes oxidized graphene and increases its solubility, and a single vacancy in the graphene sheet decreases the barrier.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
S. Ghasemi, S. A. Ketabi, M. Neek-Amal
Summary: Ion trapping at the nanoscale and hydration properties of low-dimensional and bulk ice were studied using ab initio techniques. The research found that the size of the nanochannel and the ionic radius are important factors that influence the spatial distribution of hydrated ions. It was also observed that hydration of large ions decreases in 2D ice, leading to dehydration.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Correction
Chemistry, Multidisciplinary
Fatemeh Shahbazi Farahani, Mohammad S. Rahmanifar, Abolhassan Noori, Maher F. El-Kady, Nasim Hassani, Mehdi Neek-Amal, Richard B. Kaner, Mir F. Mousavi
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Z. Javdani, N. Hassani, F. Faraji, R. Zhou, C. Sun, B. Radha, E. Neyts, F. M. Peeters, M. Neek-Amal
Summary: The recent advances in the fabrication of artificial nanochannels have allowed for new research on the transport, permeance, and selectivity of various gases and molecules. However, the presence of unwanted molecules such as hydrocarbons can contaminate and clog the nanochannels, affecting their functionality.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Mahyar Dehdast, Mehdi Neek-Amal, Catherine Stampfl, Mahdi Pourfath
Summary: Comprehensive first-principles calculations were conducted to study the electronic and plasmonic properties of biaxially strained monolayer carbon phosphide (beta-CP). It was found that compressed beta-CP hosts strong anisotropic Dirac-shaped fermions and exhibits an ultra-wide hyperbolic window from terahertz to mid-visible frequencies. The study sheds new light on the unique properties of hyperbolic two-dimensional materials and their potential applications in anisotropic light control.
Article
Nanoscience & Nanotechnology
Atefeh Ashoori, Abolhassan Noori, Mohammad S. Rahmanifar, Ali Morsali, Nasim Hassani, Mehdi Neek-Amal, Hosein Ghasempour, Xinhui Xia, Yongqi Zhang, Maher F. El-Kady, Richard B. Kaner, Mir F. Mousavi
Summary: A facile approach for the preparation of a metal-organic framework (MOF)-derived Fe2O3/C composites with N-doped reduced graphene oxide (MO-rGO) was demonstrated, exhibiting excellent bifunctional electrocatalytic activities. The MO-rGO cathode in a Zn-air battery outperformed the benchmark Pt/C + RuO2 catalyst in terms of specific energy, power density, and open-circuit voltage. Additionally, a MO-rGO||MOF-LDH alkaline battery showed high specific energy and specific power. This work demonstrates the potential of MOFs and MOF-derived compounds for designing multifunctional materials.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Hajar Yousefzadeh, Abolhassan Noori, Mohammad S. Rahmanifar, Nasim Hassani, Mehdi Neek-Amal, Maher F. El-Kady, Ajayan Vinu, Richard B. Kaner, Mir F. Mousavi
Summary: The researchers have successfully achieved a stable and dendrite-free zinc anode by encapsulating it with a chitosan-containing polymer gel, addressing the issue of sustained water consumption in aqueous zinc batteries. Additionally, they have developed a binder-free cathode material with high specific capacity, specific energy, and specific power, along with prolonged cycling stability and stable discharge depth. This interface engineering strategy provides a solid foundation for the practical applications of aqueous zinc batteries.
ADVANCED ENERGY MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
S. Ahmadkhani, M. Alihosseini, S. Ghasemi, I. Ahmadabadi, N. Hassani, F. M. Peeters, M. Neek-Amal
Summary: Flat bands in the energy spectrum, which can be generated by special arrangement of impurities on monolayer graphene, have attracted attention due to their unique properties. Increasing impurity density results in closely spaced bands around the Fermi level, similar to discrete lines in the spectrum of quantum dots. Fully hydrogenated (fluoridated) graphene with specific atomic arrangement exhibits Dirac cones in the band structure and a smaller Fermi velocity compared to pristine graphene, while functionalizing graphene introduces nonuniform strains and a giant pseudomagnetic field, leading to quantum Hall effect.
Article
Physics, Fluids & Plasmas
Fahim Faraji, Mehdi Neek-Amal, Erik C. Neyts, Francois M. Peeters
Summary: Molecular dynamics simulations were conducted to investigate the influence of different cations on the permeation of charged polymers through narrow capillaries. It was discovered that Li+, Na+, and K+ cations, despite being monovalent, have distinct effects on polymer permeation and subsequent transmission speed. This phenomenon was attributed to the interplay between cations' hydration free energies and the hydrodynamic drag experienced by the polymer. Additionally, alkali cations exhibited surface-to-bulk preferences in small water clusters under an external electric field. The paper presents a new approach to controlling the speed of charged polymers in confined spaces using cations.
Article
Materials Science, Multidisciplinary
M. Alihosseini, M. Neek-Amal
Summary: This paper presents a first-principles study on the optoelectronic properties of bilayers and heterostructures of C6N6 and B6O6 COFs. The results show that the AC-stacking configuration is energetically favorable and the AC-stacking C6N6/B6O6 heterostructure exhibits desirable properties for photocatalytic water splitting. The study also investigates the impact of strain on the band gap and suggests potential applications in optoelectronic devices.
Article
Chemistry, Multidisciplinary
Fahim Faraji, Mehdi Neek-Amal, Erik C. Neyts, Francois M. Peeters
Summary: Molecular dynamics simulations were used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled with He, Ne, and Ar gases. The failure points resembled those of viral shells, as described by the Foppl-von Karman (FvK) dimensionless number in the context of elasticity theory. At room temperature, He gas was found to be in the liquid state inside the bubbles, while Ne and Ar atoms were in the solid state, despite the pressure inside the nano bubble being below the melting pressure of the bulk. The trapped gases experienced higher hydrostatic pressure at low temperatures compared to room temperature.
