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with pentagonal structure
摘要： Structure-property relationships have always been guiding principles for materials discovery. Here we explore the relationships to discover two-dimensional (2D) materials with the goal of identifying 2D magnetic semiconductors for spintronics applications. In particular, we report a density functional theory + U study of single-layer antiferromagnetic (AFM) semiconductor CoS2 with the pentagonal structure forming the so-called Cairo tessellation. We ?nd that this single-layer magnet exhibits an indirect band gap of 1.06 eV with electron and hole effective masses of 0.52 and 1.93 m0, respectively, which may lead to relatively high electron mobility. The hybrid density functional theory calculations correct the band gap to 2.24 eV. We also compute the magnetocrystalline anisotropy energy (MAE), showing that the easy axis of the AFM ordering is along the b axis with a sizable MAE of 153 μeV per Co ion. We further calculate the magnon frequencies at different spin-spiral vectors, based on which we estimate the N′eel temperatures to be 20.4 and 13.3 K using the mean ?eld and random phase approximations, respectively. We then apply biaxial strains to tune the band gap of single-layer pentagonal CoS2. We ?nd that the energy difference between the ferromagnetic and AFM structures strongly depends on the biaxial strain, but the ground state remains the AFM ordering. Although the low critical temperature prohibits the magnetic applications of single-layer pentagonal CoS2 at room temperature, the excellent electrical properties may ?nd single-layer semiconductor applications in optoelectronic nanodevices.
关键词： two-dimensional materials,magnon frequencies,N′eel temperature,biaxial strain,Cairo tessellation,antiferromagnetic semiconductor,density functional theory,band gap,magnetocrystalline anisotropy energy,pentagonal structure,spintronics
更新于2025-09-09 09:28:46
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Semiconducting defect-free polymorph of borophene: Peierls distortion in two dimensions
摘要： In contrast to the well-defined lattices of various two-dimensional (2D) systems, the atomic structure of borophene is sensitive to growth conditions and type of the substrate which results in rich polymorphism. By employing ab initio methods, we reveal a thermodynamically stable borophene polymorph without vacancies which is a semiconductor unlike the other known boron sheets, in the form of an asymmetric centered-washboard structure. Our results indicate that asymmetric distortion is induced due to Peierls instability which transforms a symmetric metallic system into a semiconductor. We also show that applying uniaxial or biaxial strain gradually lowers the obtained band gap and the symmetric configuration is restored following the closure of the band gap. Furthermore, while the Poisson’s ratio is calculated to be high and positive in the semiconducting regime, it switches to negative once the metallicity is retrieved. The realization of semiconducting borophene polymorphs without defects and tunability of its electronic and mechanical response can extend the usage of boron sheets in a variety of nanoelectronic applications.
关键词： Peierls distortion,strain engineering,two-dimensional materials,semiconductor,borophene
更新于2025-09-09 09:28:46
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Building two-dimensional materials one row at a time: Avoiding the nucleation barrier
摘要： Assembly of two-dimensional (2D) molecular arrays on surfaces produces a wide range of architectural motifs exhibiting unique properties, but little attention has been given to the mechanism by which they nucleate. Using peptides selected for their binding affinity to molybdenum disulfide, we investigated nucleation of 2D arrays by molecularly resolved in situ atomic force microscopy and compared our results to molecular dynamics simulations. The arrays assembled one row at a time, and the nuclei were ordered from the earliest stages and formed without a free energy barrier or a critical size. The results verify long-standing but unproven predictions of classical nucleation theory in one dimension while revealing key interactions underlying 2D assembly.
关键词： two-dimensional materials,atomic force microscopy,nucleation,peptides,molecular dynamics simulations
更新于2025-09-04 15:30:14
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Universality of strain-induced anisotropic friction domains on 2D materials
摘要： Van der Waals two-dimensional (2D) materials have shown various physical characteristics depending on their growth methods and conditions. Among those characteristics, the surface structural properties are crucial for the application of 2D materials, as the surface structures readily affect their atomic arrangements and/or interaction with substrates due to their atomic-scale thicknesses. Here, we report on the anisotropic friction domains of MoS2 grown not only by chemical vapor deposition (CVD) under various sulfur pressure conditions but also by a mechanical exfoliation process. The 180° periodicity of each domain and the 60° shift between adjacent domains indicate the presence of linearly aligned structures along the armchair direction of MoS2, which is determined by the optical second-harmonic generation method. The anisotropic friction domains of CVD-grown MoS2 ?akes may be attributed to linearly aligned ripples caused by an inhomogeneous strain ?eld distribution, which is due, in turn, to randomly formed nucleation sites on the substrate. The universality of the anisotropic frictional behaviors of 2D materials, including graphene, hBN, and WS2 with honeycomb lattice stacking, which differ from ReSe2 with a distorted triclinic 1T’ structure, supports our assumption based on the linearly aligned ripples along the crystallographic axes, which result from an inhomogeneous strain ?eld.
关键词： strain-induced ripples,chemical vapor deposition,mechanical exfoliation,anisotropic friction domains,Van der Waals two-dimensional materials
更新于2025-09-04 15:30:14
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Ultrafast Nonlinear Optical Excitation Behaviors of Mono- and Few-Layer Two Dimensional MoS2
摘要： The layered MoS2 has recently attracted significant attention for its excellent nonlinear optical properties. Here, the ultrafast nonlinear optical (NLO) absorption and excited carrier dynamics of layered MoS2 (monolayer, 3?4 layers, and 6?8 layers) are investigated via Z-scan and transient absorption spectra. Our experimental results reveal that NLO absorption coefficients of these MoS2 increase from ?27 × 103 cm/GW with more layers at 400-nm laser excitation, while the values decrease from 2.0 × 103 cm/GW at 800 nm. In addition, at high pump fluence, when the NLO response occurs, the results show that not only the reformation of the excitonic bands, but also the recovery time of NLO response decreases from 150 ps to 100 ps with an increasing number of layers, while the reductive energy of A excitonic band decreases from 191.7 meV to 51.1 meV. The intriguing NLO response of MoS2 provides excellent potentials for the next-generation optoelectronic and photonic devices.
关键词： ultrafast photonic devices,Ultrafast optics,two-dimensional materials
更新于2025-09-04 15:30:14
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Entanglement of single-photons and chiral phonons in atomically thin WSe2
摘要： Quantum entanglement is a fundamental phenomenon that, on the one hand, reveals deep connections between quantum mechanics, gravity and spacetime1,2, and on the other hand, has practical applications as a key resource in quantum information processing3. Although it is routinely achieved in photon–atom ensembles4, entanglement involving solid-state5–7 or macroscopic objects8 remains challenging albeit promising for both fundamental physics and technological applications. Here, we report entanglement between collective, chiral vibrations in a two-dimensional WSe2 host—chiral phonons (CPs)—and single-photons emitted from quantum dots9–13 (QDs) present in it. CPs that carry angular momentum were recently observed in WSe2 and are a distinguishing feature of the underlying honeycomb lattice14,15. The entanglement results from a ‘which-way’ scattering process, involving an optical excitation in a QD and doubly-degenerate CPs, which takes place via two indistinguishable paths. Our unveiling of entanglement involving a macroscopic, collective excitation together with strong interactions between CPs and QDs in two-dimensional materials opens up ways for phonon-driven entanglement of QDs and engineering chiral or non-reciprocal interactions at the single-photon level.
关键词： chiral phonons,WSe2,two-dimensional materials,quantum dots,Quantum entanglement
更新于2025-09-04 15:30:14
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Piezotronics and piezo-phototronics in two-dimensional materials
摘要： This article discusses recent studies of piezotronics and piezo-phototronics of two-dimensional (2D) materials. Two-dimensional semiconductor materials have demonstrated excellent electronic and optoelectronic properties, and these ultrathin materials are candidates for next-generation devices. Among 2D semiconductors, transition-metal dichalcogenides in particular have large in-place piezoelectricity due to the noncentrosymmetry along the armchair direction. A strong coupling of piezoelectric and semiconducting properties has been reported for Schottky contacts and p–n junctions, even in single-layer materials. Since the carrier concentration of ultrathin 2D materials can be easily modulated by external piezocharges, layered composites of ferroelectric/2D materials also show promising piezotronic and piezo-phototronic properties.
关键词： piezo-phototronics,piezoelectricity,transition-metal dichalcogenides,piezotronics,two-dimensional materials
更新于2025-09-04 15:30:14
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A First-Principles Study on the Adsorption of Small Molecules on Arsenene: Comparison of Oxidation Kinetics in Arsenene, Antimonene, Phosphorene and InSe
摘要： Arsenene, a new group V two-dimensional (2D) semiconducting material beyond phosphorene and antimonene, has recently gained an increasing attention owning to its various interesting properties which can be altered or intentionally functionalized by chemical reactions with various molecules. This work provides a systematic study on the interactions of arsenene with the small molecules, including H2, NH3, O2, H2O, NO, and NO2. It is predicted that O2, H2O, NO, and NO2 are strong acceptors, while NH3 serves as a donor. Importantly, it is shown a negligible charge transfer between H2 and arsenene which is ten times lower than that between H2 and phosphorene and about thousand times lower than that between H2 and InSe and antimonene. The calculated energy barrier for O2 splitting on arsenene is found to be as low as 0.67 eV. Thus, pristine arsenene may easily oxidize in ambient conditions as other group V 2D materials. On the other hand, the acceptor role of H2O on arsenene, similarly to the cases of antimonene and InSe, may help to prevent the proton transfer between H2O and O– species by forming acids, which suppresses further structural degradation of arsenene. The structural decomposition of the 2D layers upon interaction with the environment may be avoided due to the acceptor role of H2O molecules as the study predicts from the comparison of common group V 2D materials. However, the protection for arsenene is still required due to its strong interaction with other small environmental molecules. The present work renders the possible ways to protect arsenene from structure degradation and to modulate its electronic properties, which is useful for the material synthesis, storage and applications.
关键词： group V two-dimensional materials,electronic structure,first-principles calculations,O2 molecule splitting,arsenene
更新于2025-09-04 15:30:14
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Nanoindentation of circular multilayer graphene allotropes
摘要： Nanoindentaion has been proposed as an efficient technique to measure mechanical single-layer two-dimensional (2D) materials via combining the membrane theory with the indentation data. However, for multilayered structures of 2D materials, significant discrepancy exists between the Young’s modulus obtained from the existing membrane model and those from other methods. Here we develop a multilayer indentation model by taking the multilayer effect into account in the previous membrane model. We show that the present model can accurately predict the Young’s modulus of multilayered 2D carbon materials. For few layer graphene and twin graphene structures, the deviation of the Young’s moduli obtained by the present model are both within a reasonable range, while the error caused by the direct use of the previous single-layer membrane model increases with the number of layers. The present model provides an efficient tool to extract the mechanical properties of 2D materials from the nanoindentation data of their multilayered structures.
关键词： Young’s modulus,two-dimensional materials,nanoindentaion,molecular dynamics
更新于2025-09-04 15:30:14
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Tunable Direct Semiconductor Gap and High Carrier Mobility of Mo <sub/>6</sub> Br <sub/>6</sub> S <sub/>3</sub> Monolayer
摘要： Two-dimensional materials with direct semiconductor gaps and high mobilities can play an important role in future electronic and optical applications. Here we propose that Mo6Br6S3 monolayer as a new two-dimensional material is stable and can be exfoliated from corresponding layered bulk. Our first-principles results show that the monolayer has a direct semiconductor gap beyond 1 eV (between PBE and HSE values) and a very high electron mobility (6880 cm2V?1s?1), and these can be tuned through in-plane strain by applying uniaxial stress. Furthermore, we show that the Mo6Br6S3/graphene heterostructure makes a p-type Schottky barrier and the amplitude of band bending (0.03 eV) is extremely low compared to other similar junctions because the Mo6Br6S3 monolayer has a close work function to graphene. With all these useful properties and functions, the Mo6Br6S3 monolayer can be very promising for nanoelectronic and optical applications.
关键词： Mo6Br6S3 monolayer,p-type Schottky barrier,optical applications,Two-dimensional materials,electron mobility,high mobilities,first-principles,direct semiconductor gaps,nanoelectronic
更新于2025-09-04 15:30:14