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Exfoliation of graphite to turbostratic graphene 石墨剥离成涡流石墨烯
IF 5.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-12-17 DOI: 10.1088/2053-1583/ad1675
K. V. Kumar, Aminul Islam, P. S. Kiran, Niranjan Pandit, Rahul Kumar, Satish Indupuri, A. Keshri
Here, we exfoliated high-quality turbostratic graphene with a clean interface at a high production rate (10 g/h) directly from graphite using an industrial-friendly technique i.e., plasma spraying, catching note of its growing global interest. The reduction of the (002) X-ray diffraction peak and the transparent scanning electron microscope (SEM) image are used to characterize the exfoliation. The thickness of exfoliated graphene layers is measured using an atomic force microscope (AFM). Turbostratic nature (twist) in graphene is identified based on the appearance of three Raman combination bands (TS1, TS2, and TS3) between 1800 cm-1 and 2300 cm-1. The twist between the layers is precisely measured using selected area electron diffraction (SAED), and the turbostratic nature is confirmed by observing a moiré pattern utilizing a high-resolution transmission electron microscope (HR-TEM). The produced turbostratic graphene exhibited large variability in twist angles (2⁰-30⁰) with a visible moiré pattern. The high crystalline quality and clean interface between single layers of graphene were confirmed by the moiré pattern and SAED. Later, we demonstrated the mechanism underlying the twist in our exfoliated graphene, which could open the way for the production of high-quality turbostratic graphene with clean interfaces.
在此,我们利用等离子喷涂这一工业友好型技术,直接从石墨中以较高的生产率(10 克/小时)剥离出具有洁净界面的高质量涡流石墨烯。(002) X 射线衍射峰的减少和透明的扫描电子显微镜 (SEM) 图像用于表征剥离。利用原子力显微镜(AFM)测量剥离石墨烯层的厚度。根据 1800 厘米-1 和 2300 厘米-1 之间出现的三个拉曼组合带(TS1、TS2 和 TS3),可以确定石墨烯的涡旋性质(扭曲)。利用选区电子衍射(SAED)精确测量了层间的扭曲,并通过利用高分辨率透射电子显微镜(HR-TEM)观察摩尔纹(moiré pattern)确认了湍流性质。所制备的湍流石墨烯的扭转角变化很大(2⁰-30⁰),并具有可见的摩尔纹。摩尔纹和 SAED 证实了单层石墨烯的高结晶质量和洁净界面。随后,我们证明了剥离石墨烯产生扭曲的机理,这为生产具有清洁界面的高质量涡流石墨烯开辟了道路。
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引用次数: 0
Delving into the anisotropic interlayer exchange in bilayer CrI3 深入研究双层 CrI3 中各向异性的层间交换
IF 5.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-12-15 DOI: 10.1088/2053-1583/ad1313
Srdjan Stavrić, Paolo Barone, Silvia Picozzi
Bilayer CrI3 attracted much attention due to stacking-induced switching between the layered ferromagnetic and antiferromagnetic order. This discovery brought under the spotlight the interlayer Cr–Cr exchange interaction, which despite being much weaker than the intralayer exchange, plays an important role in shaping the magnetic properties of bilayer CrI3. In this work we delve into the anisotropic part of the interlayer exchange with the aim to separate the contributions from the Dzyaloshinskii–Moriya (DMI) and the Kitaev interactions (KI). We leverage the density functional theory calculations with spin Hamiltonian modeling and develop an energy mapping procedure to assess these anisotropic interactions with μeV accuracy. After inspecting the rhombohedral and monoclinic stacking sequences of bilayer CrI3, we reveal a considerable DMI and a weak interlayer KI between the sublattices of a monoclinic bilayer. We explain the dependence of DMI and KI on the interlayer distance, stacking sequence, and the spin–orbit coupling strength, and we suggest the dominant superexchange processes at play. In addition, we demonstrate that the single-ion anisotropy in bilayer CrI3 is highly stacking-dependent, increasing by 50% from monoclinic to rhombohedral bilayer. Remarkably, our findings prove that iodines are highly efficient in mediating the DMI across the van der Waals gap, much owing to spatially extended 5p orbitals which feature strong spin–orbit coupling. Our study gives promise that the interlayer chiral control of spin textures, demonstrated in thin metallic films where the DMI is with a much longer range, can be achieved with similar efficiency in semiconducting two-dimensional van der Waals magnets.
双层 CrI3 因堆叠引起的层间铁磁性和反铁磁性之间的切换而备受关注。这一发现使层间 Cr-Cr 交换相互作用成为焦点,尽管这种相互作用比层内交换弱得多,但在塑造双层 CrI3 的磁性能方面发挥着重要作用。在这项研究中,我们深入探讨了层间交换的各向异性部分,目的是分离 Dzyaloshinskii-Moriya (DMI) 和 Kitaev (KI) 相互作用的贡献。我们利用密度泛函理论计算和自旋哈密顿建模,开发了一种能量映射程序,以 μeV 的精度评估这些各向异性的相互作用。在检查了双层 CrI3 的斜方晶格和单斜晶格堆叠序列之后,我们发现单斜双层的亚晶格之间存在相当大的 DMI 和较弱的层间 KI。我们解释了 DMI 和 KI 与层间距离、堆叠序列和自旋轨道耦合强度的关系,并提出了起作用的主要超交换过程。此外,我们还证明了双层 CrI3 中的单离子各向异性与堆叠高度相关,从单斜到斜方体双层的单离子各向异性增加了 50%。值得注意的是,我们的研究结果证明,碘元素在范德华间隙中介导 DMI 的效率很高,这主要归功于空间扩展的 5p 轨道,它具有很强的自旋轨道耦合。我们的研究表明,层间自旋纹理的手性控制有望在半导体二维范德瓦耳斯磁体中以类似的效率实现。
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引用次数: 1
Paramagnetic two-dimensional silicon-oxide from natural silicates 来自天然硅酸盐的顺磁性二维氧化硅
IF 5.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-12-12 DOI: 10.1088/2053-1583/ad10b9
Preeti Lata Mahapatra, Caique Campos de Oliveira, Gelu Costin, Suman Sarkar, Pedro A S Autreto, Chandra Sekhar Tiwary
Silicon dioxide’s potential for having magnetic properties is fascinating, as combining its electronic capabilities with magnetic response seems promising for spintronics. In this work, the mechanisms that drive the change from diamagnetic behavior in pure silicates like SiO2 to paramagnetic behavior in transition metal-doped silicates like Rhodonite silicate (CaMn3Mn(Si5O15)) are explored. This naturally occurring Rhodonite (R)-silicate was thinned down while retaining its magnetic properties by liquid-phase scalable exfoliation. Exfoliating R-silicate into the two-dimensional (2D) structure by LPE increases magnetic coercivity, and the internal resistance to demagnetization (ΔHc) up to ∼23.95 Oe compared to 7.08 Oe for its bulk phase. DFT spin-polarized calculations corroborate those findings and explain that the origin of the magnetic moment comes mainly from the Mn in the doped 2D silicate due to the asymmetrical components of the Mn d and Si p states in the valence band. This result is further illustrated by the spin component differential charge densities showing that Mn and Si atoms display a residual up spin charge. Rhodonite’s unusual magnetic behavior has considerable potential for spintronics, data storage, and sensing technologies. Understanding the complex relationships between the structural, magnetic, and electronic properties of silicates is essential for developing new materials and composites as well as for driving future research.
二氧化硅具有磁性能的潜力令人着迷,因为将其电子功能与磁性响应相结合似乎很有希望用于自旋电子学。在这项研究中,我们探索了从纯硅酸盐(如二氧化硅)中的二磁行为到掺杂过渡金属的硅酸盐(如红柱石硅酸盐(CaMn3Mn(Si5O15))中的顺磁性行为的转变机制。通过液相可扩展剥离,这种天然存在的红柱石(R)硅酸盐在保持其磁性能的同时被减薄。通过 LPE 将 R 硅酸盐剥离成二维(2D)结构可提高磁矫顽力和退磁内阻(ΔHc),最高可达 ∼23.95 Oe,而其体相仅为 7.08 Oe。DFT 自旋极化计算证实了这些发现,并解释了磁矩的来源主要来自掺杂二维硅酸盐中的锰,这是因为价带中的锰 d 态和硅 p 态存在不对称成分。自旋分量差电荷密度进一步说明了这一结果,表明锰原子和硅原子显示出残余的上自旋电荷。红柱石不寻常的磁性行为在自旋电子学、数据存储和传感技术方面具有相当大的潜力。了解硅酸盐的结构、磁性和电子特性之间的复杂关系对于开发新材料和复合材料以及推动未来研究至关重要。
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引用次数: 0
Controllable superconducting to semiconducting phase transition in topological superconductor 2M-WS2 拓扑超导体 2M-WS2 中从超导到半导体的可控相变
IF 5.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-12-11 DOI: 10.1088/2053-1583/ad10bb
Sabin Gautam, Joseph McBride, William R Scougale, Piumi I Samarawickrama, Danilo De Camargo Branco, Peilin Yang, ZhuangEn Fu, Wenyong Wang, Jinke Tang, Gary J Cheng, John Ackerman, TeYu Chien, Brian M Leonard, Jifa Tian
The investigation of exotic properties in two-dimensional (2D) topological superconductors has garnered increasing attention in condensed matter physics, particularly for applications in topological qubits. Despite this interest, a reliable way of fabricating topological Josephson junctions (JJs) utilizing topological superconductors has yet to be demonstrated. Controllable structural phase transition presents a unique approach to achieving topological JJs in atomically thin 2D topological superconductors. In this work, we report the pioneering demonstration of a structural phase transition from the superconducting to the semiconducting phase in the 2D topological superconductor 2M-WS2. We reveal that the metastable 2M phase of WS2 remains stable in ambient conditions but transitions to the 2H phase when subjected to temperatures above 150 °C. We further locally induced the 2H phase within 2M-WS2 nanolayers using laser irradiation. Notably, the 2H phase region exhibits a hexagonal shape, and scanning tunneling microscopy uncovers an atomically sharp crystal structural transition between the 2H and 2M phase regions. Moreover, the 2M to 2H phase transition can be induced at the nanometer scale by a 200 kV electron beam. The electrical transport measurements further confirmed the superconductivity of the pristine 2M-WS2 and the semiconducting behavior of the laser-irradiated 2M-WS2. Our results establish a novel approach for controllable topological phase change in 2D topological superconductors, significantly impacting the development of atomically scaled planar topological JJs.
对二维(2D)拓扑超导体奇异特性的研究在凝聚态物理学中引起了越来越多的关注,特别是在拓扑量子比特中的应用。尽管如此,利用拓扑超导体制造拓扑约瑟夫森结(JJ)的可靠方法仍有待证实。可控结构相变为在原子级薄的二维拓扑超导体中实现拓扑约瑟夫森结提供了一种独特的方法。在这项工作中,我们报告了二维拓扑超导体 2M-WS2 从超导相到半导体相的结构相变的开创性演示。我们发现,WS2 的可蜕变 2M 相在环境条件下保持稳定,但当温度超过 150 ℃ 时,就会蜕变为 2H 相。我们利用激光照射进一步在 2M-WS2 纳米层中局部诱导出 2H 相。值得注意的是,2H 相区呈现六边形,扫描隧道显微镜发现 2H 相区和 2M 相区之间存在原子级的晶体结构转变。此外,200 千伏的电子束可在纳米尺度上诱导 2M 到 2H 的相变。电传输测量进一步证实了原始 2M-WS2 的超导性和激光辐照 2M-WS2 的半导体行为。我们的研究结果为二维拓扑超导体中拓扑相变的可控性提供了一种新方法,对原子尺度平面拓扑 JJ 的发展产生了重大影响。
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引用次数: 0
The role of solvent interfacial structural ordering in maintaining stable graphene dispersions 溶剂界面结构有序化在维持石墨烯分散稳定中的作用
IF 5.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-12-08 DOI: 10.1088/2053-1583/ad10ba
Urvesh Patil, Nuala M Caffrey
Liquid phase exfoliation is the most promising method for the low-cost, scalable production of two-dimensional nanosheets from their bulk counterparts. Extensive exfoliation occurs in most solvents due to the huge amount of energy introduced by sonication or shear mixing. However, the subsequent dispersion is not always stable, with extensive reaggregation occurring in some solvents. Identifying the optimal solvent for a particular layered material is difficult and requires a fundamental understanding of the mechanism involved in maintaining a stable dispersion. Here, we use molecular dynamics calculations to show that when graphene is immersed in a solvent, distinct solvation layers are formed irrespective of the choice of solvent and their formation is energetically favourable for all considered solvents. However, energetic considerations such as these do not explain the experimental solvent-dependence of the dispersion concentration. Instead, we find that solvents with high diffusion coefficients parallel to the graphene layer result in the lowest experimental concentration of graphene in solution. This can be explained by the enhanced ease of reaggregation in these solvents. Solvents with smaller diffusion coefficients result in higher experimental graphene concentrations as reaggregation is prevented. In the low diffusion limit, however, this relationship breaks down. We suggest that here the concentration of graphene in solution depends primarily on the separation efficiency of the initial exfoliation step. Based on this, we predict that the concentration of exfoliated graphene in solvents such as benzaldehyde and quinoline, which have low diffusion constants, can be increased dramatically by careful tuning of the experimental sonication parameters.
液相剥离法是以低成本、可扩展的方式生产二维纳米片的最有前途的方法。由于超声或剪切混合引入了巨大的能量,在大多数溶剂中都会发生广泛的剥离。然而,随后的分散并不总是稳定的,在某些溶剂中会发生广泛的再聚集。确定特定层状材料的最佳溶剂非常困难,需要从根本上了解维持稳定分散的机制。在这里,我们利用分子动力学计算表明,当石墨烯浸入溶剂中时,无论选择哪种溶剂,都会形成不同的溶胶层,而且在所有考虑的溶剂中,溶胶层的形成在能量上都是有利的。然而,这些能量因素并不能解释分散浓度与实验溶剂的关系。相反,我们发现平行于石墨烯层的高扩散系数溶剂会导致溶液中石墨烯的实验浓度最低。这是因为在这些溶剂中石墨烯更容易重新聚集。扩散系数较小的溶剂会阻止石墨烯的再聚集,因此实验结果中的石墨烯浓度较高。然而,在低扩散极限时,这种关系就会打破。我们认为,在这种情况下,溶液中石墨烯的浓度主要取决于初始剥离步骤的分离效率。在此基础上,我们预测在苯甲醛和喹啉等扩散常数较低的溶剂中,通过仔细调整实验超声参数,可以显著提高剥离石墨烯的浓度。
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引用次数: 0
Solution-processed graphene films for electrochemical monitoring of extracellular nitric oxide released by breast cancer cells 用于电化学监测乳腺癌细胞释放的细胞外一氧化氮的溶液加工石墨烯薄膜
IF 5.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-12-05 DOI: 10.1088/2053-1583/ad1251
Derrick Butler, Chinmay S. Sankhe, Pouya Soltan Khamsi, Esther W. Gomez, Aida Ebrahimi
Nitric oxide plays an important role in cardiovascular function, immune response, and intercellular signaling. However, due to its short lifetime, real-time detection of nitric oxide is challenging. Herein, an electrochemical sensor based on fibronectin-modified, solution-processed graphene ink for nitric oxide detection is developed using a facile fabrication method involving spin-coating and hot-plate annealing. The sensor is first electrochemically characterized with a nitric oxide donor, spermine NONOate, exhibiting a dynamic range of 10 – 1000 μM. The fibronectin-functionalized graphene supports the attachment and growth of MDA-MB-231 breast cancer cells, as confirmed by optical microscopy. Extracellular nitric oxide production is stimulated using the amino acid L-arginine. Nitric oxide production results in morphological changes to the adhered cells, which are reversible upon the addition of the nitric oxide synthase antagonist Nω-nitro-L-arginine methyl ester (L-NAME). The production of nitric oxide is also confirmed using real-time amperometric measurements with the fibronectin-functionalized graphene sensors. While this work focuses on nitric oxide detection, this potentially scalable platform could be extended to other cell types with envisioned applications including the high-throughput evaluation of therapeutics and biocompatible coatings.
一氧化氮在心血管功能、免疫反应和细胞间信号传导中起重要作用。然而,由于其寿命短,实时检测一氧化氮是具有挑战性的。本文采用旋转涂层和热板退火的简易制造方法,开发了一种基于纤维连接蛋白修饰的溶液处理石墨烯墨水的电化学传感器,用于一氧化氮检测。该传感器首先用一氧化氮供体精胺NONOate进行了电化学表征,其动态范围为10 - 1000 μM。光学显微镜证实,纤维连接蛋白功能化的石墨烯支持MDA-MB-231乳腺癌细胞的附着和生长。细胞外一氧化氮的产生是由氨基酸l -精氨酸刺激的。一氧化氮的产生导致粘附细胞的形态变化,这种变化在加入一氧化氮合酶拮抗剂n ω-硝基- l -精氨酸甲酯(L-NAME)后是可逆的。利用纤维连接蛋白功能化石墨烯传感器的实时安培测量也证实了一氧化氮的产生。虽然这项工作的重点是一氧化氮检测,但这个潜在的可扩展平台可以扩展到其他细胞类型,包括治疗药物和生物相容性涂层的高通量评估。
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引用次数: 0
Two-dimensional MSi2N4 (M = Ge, Sn, and Pb) monolayers: promising new materials for optoelectronic applications 二维 MSi2N4(M = Ge、Sn 和 Pb)单层:有望用于光电应用的新材料
IF 5.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-12-05 DOI: 10.1088/2053-1583/ad0f2b
Mirali Jahangirzadeh Varjovi, Soheil Ershadrad, Biplab Sanyal, Sergio Tosoni
The recent growth of two-dimensional (2D) layered crystals of MoSi<sub>2</sub>N<sub>4</sub> and WSi<sub>2</sub>N<sub>4</sub> has sparked significant interest due to their outstanding properties and potential applications. This development has paved the way for a new and large family of 2D materials with a general formula of <italic toggle="yes">MA</italic><sub>2</sub><italic toggle="yes">Z</italic><sub>4</sub>. In this regard, motivated by this exciting family, we propose two structural phases (<italic toggle="yes">1T</italic>- and <italic toggle="yes">1H</italic>-) of <italic toggle="yes">M</italic>Si<sub>2</sub>N<sub>4</sub> (<italic toggle="yes">M</italic> = Ge, Sn, and Pb) monolayers and investigate their structural, vibrational, mechanical, electronic and optical properties by using first-principles methods. The two phases have similar cohesive energies, while the <italic toggle="yes">1T</italic> structures are found to be more energetically favorable than their <italic toggle="yes">1H</italic> counterparts. The analysis of phonon spectra and <italic toggle="yes">ab initio</italic> molecular dynamics simulations indicate that all the suggested monolayers, except for <italic toggle="yes">1H</italic>-GeSi<sub>2</sub>N<sub>4</sub>, are dynamically and thermally stable even at elevated temperatures. The elastic stability and mechanical properties of the proposed crystals are examined by calculating their elastic constants (<italic toggle="yes">C</italic><sub><italic toggle="yes">ij</italic></sub>), in-plane stiffness (<inline-formula><tex-math><?CDATA $Y_{textrm{2D}}$?></tex-math><mml:math overflow="scroll"><mml:msub><mml:mi>Y</mml:mi><mml:mrow><mml:mrow><mml:mtext>2D</mml:mtext></mml:mrow></mml:mrow></mml:msub></mml:math><inline-graphic xlink:href="tdmad0f2bieqn1.gif" xlink:type="simple"></inline-graphic></inline-formula>), Poisson’s ratio (<italic toggle="yes">ν</italic>), and ultimate tensile strain (UTS). Remarkably, the considered systems exhibit prominent mechanical features such as substantial in-plane stiffness and high UTS. The calculated electronic band structures reveal that both the <italic toggle="yes">1T</italic>- and <italic toggle="yes">1H</italic>-<italic toggle="yes">M</italic>Si<sub>2</sub>N<sub>4</sub> nanosheets are wide-band-gap semiconductors and their energy band gaps span from visible to ultraviolet region of the optical spectrum, suitable for high-performance nanoelectronic device applications. Lastly, the analysis of optical properties shows that the designed systems have isotropic optical spectra, and depending on the type of the system, robust absorption of ultraviolet and visible light (particularly in <italic toggle="yes">1H</italic>-PbSi<sub>2</sub>N<sub>4</sub> monolayer) is predicted. Our study not only introduces new members to the family of 2D <italic toggle="yes">MA</italic><sub>2</sub><italic toggle="yes">Z</italic><sub>4</sub> crystals but also unveils their intriguing physical properties and s
最近,MoSi2N4 和 WSi2N4 的二维(2D)层状晶体因其出色的性能和潜在的应用而引起了人们的极大兴趣。这一发展为通式为 MA2Z4 的全新、庞大的二维材料家族铺平了道路。为此,在这一令人兴奋的家族的推动下,我们提出了 MSi2N4(M = Ge、Sn 和 Pb)单层的两种结构相(1T- 和 1H-),并采用第一原理方法研究了它们的结构、振动、机械、电子和光学特性。发现这两种相具有相似的内聚能,而 1T 结构比 1H 结构在能量上更有利。声子光谱和 ab initio 分子动力学模拟分析表明,除了 1H-GeSi2N4 外,所有建议的单层都具有动态和热稳定性,即使在高温下也是如此。通过计算弹性常数 (Cij)、面内刚度 (Y2D)、泊松比 (ν) 和极限拉伸应变 (UTS),研究了所提晶体的弹性稳定性和机械性能。值得注意的是,所考虑的系统表现出突出的力学特征,如很大的面内刚度和很高的 UTS。计算得出的电子能带结构显示,1T 和 1H-MSi2N4 纳米片都是宽带隙半导体,其能带隙跨越了从可见光到紫外光的光谱区域,适用于高性能纳米电子器件的应用。最后,对光学特性的分析表明,所设计的系统具有各向同性的光学光谱,而且根据系统类型的不同,可以预测其对紫外线和可见光(尤其是 1H-PbSi2N4 单层)的强吸收。我们的研究不仅为二维 MA2Z4 晶体家族引入了新成员,还揭示了它们引人入胜的物理性质,并建议将它们作为各种纳米机械和光电应用的理想候选材料。
{"title":"Two-dimensional MSi2N4 (M = Ge, Sn, and Pb) monolayers: promising new materials for optoelectronic applications","authors":"Mirali Jahangirzadeh Varjovi, Soheil Ershadrad, Biplab Sanyal, Sergio Tosoni","doi":"10.1088/2053-1583/ad0f2b","DOIUrl":"https://doi.org/10.1088/2053-1583/ad0f2b","url":null,"abstract":"The recent growth of two-dimensional (2D) layered crystals of MoSi&lt;sub&gt;2&lt;/sub&gt;N&lt;sub&gt;4&lt;/sub&gt; and WSi&lt;sub&gt;2&lt;/sub&gt;N&lt;sub&gt;4&lt;/sub&gt; has sparked significant interest due to their outstanding properties and potential applications. This development has paved the way for a new and large family of 2D materials with a general formula of &lt;italic toggle=\"yes\"&gt;MA&lt;/italic&gt;\u0000&lt;sub&gt;2&lt;/sub&gt;\u0000&lt;italic toggle=\"yes\"&gt;Z&lt;/italic&gt;\u0000&lt;sub&gt;4&lt;/sub&gt;. In this regard, motivated by this exciting family, we propose two structural phases (&lt;italic toggle=\"yes\"&gt;1T&lt;/italic&gt;- and &lt;italic toggle=\"yes\"&gt;1H&lt;/italic&gt;-) of &lt;italic toggle=\"yes\"&gt;M&lt;/italic&gt;Si&lt;sub&gt;2&lt;/sub&gt;N&lt;sub&gt;4&lt;/sub&gt; (&lt;italic toggle=\"yes\"&gt;M&lt;/italic&gt; = Ge, Sn, and Pb) monolayers and investigate their structural, vibrational, mechanical, electronic and optical properties by using first-principles methods. The two phases have similar cohesive energies, while the &lt;italic toggle=\"yes\"&gt;1T&lt;/italic&gt; structures are found to be more energetically favorable than their &lt;italic toggle=\"yes\"&gt;1H&lt;/italic&gt; counterparts. The analysis of phonon spectra and &lt;italic toggle=\"yes\"&gt;ab initio&lt;/italic&gt; molecular dynamics simulations indicate that all the suggested monolayers, except for &lt;italic toggle=\"yes\"&gt;1H&lt;/italic&gt;-GeSi&lt;sub&gt;2&lt;/sub&gt;N&lt;sub&gt;4&lt;/sub&gt;, are dynamically and thermally stable even at elevated temperatures. The elastic stability and mechanical properties of the proposed crystals are examined by calculating their elastic constants (&lt;italic toggle=\"yes\"&gt;C&lt;/italic&gt;\u0000&lt;sub&gt;\u0000&lt;italic toggle=\"yes\"&gt;ij&lt;/italic&gt;\u0000&lt;/sub&gt;), in-plane stiffness (&lt;inline-formula&gt;\u0000&lt;tex-math&gt;&lt;?CDATA $Y_{textrm{2D}}$?&gt;&lt;/tex-math&gt;\u0000&lt;mml:math overflow=\"scroll\"&gt;&lt;mml:msub&gt;&lt;mml:mi&gt;Y&lt;/mml:mi&gt;&lt;mml:mrow&gt;&lt;mml:mrow&gt;&lt;mml:mtext&gt;2D&lt;/mml:mtext&gt;&lt;/mml:mrow&gt;&lt;/mml:mrow&gt;&lt;/mml:msub&gt;&lt;/mml:math&gt;\u0000&lt;inline-graphic xlink:href=\"tdmad0f2bieqn1.gif\" xlink:type=\"simple\"&gt;&lt;/inline-graphic&gt;\u0000&lt;/inline-formula&gt;), Poisson’s ratio (&lt;italic toggle=\"yes\"&gt;ν&lt;/italic&gt;), and ultimate tensile strain (UTS). Remarkably, the considered systems exhibit prominent mechanical features such as substantial in-plane stiffness and high UTS. The calculated electronic band structures reveal that both the &lt;italic toggle=\"yes\"&gt;1T&lt;/italic&gt;- and &lt;italic toggle=\"yes\"&gt;1H&lt;/italic&gt;-&lt;italic toggle=\"yes\"&gt;M&lt;/italic&gt;Si&lt;sub&gt;2&lt;/sub&gt;N&lt;sub&gt;4&lt;/sub&gt; nanosheets are wide-band-gap semiconductors and their energy band gaps span from visible to ultraviolet region of the optical spectrum, suitable for high-performance nanoelectronic device applications. Lastly, the analysis of optical properties shows that the designed systems have isotropic optical spectra, and depending on the type of the system, robust absorption of ultraviolet and visible light (particularly in &lt;italic toggle=\"yes\"&gt;1H&lt;/italic&gt;-PbSi&lt;sub&gt;2&lt;/sub&gt;N&lt;sub&gt;4&lt;/sub&gt; monolayer) is predicted. Our study not only introduces new members to the family of 2D &lt;italic toggle=\"yes\"&gt;MA&lt;/italic&gt;\u0000&lt;sub&gt;2&lt;/sub&gt;\u0000&lt;italic toggle=\"yes\"&gt;Z&lt;/italic&gt;\u0000&lt;sub&gt;4&lt;/sub&gt; crystals but also unveils their intriguing physical properties and s","PeriodicalId":6812,"journal":{"name":"2D Materials","volume":"9 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2023-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138686727","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Higher-order obstructed atomic insulator phase inpentagonal monolayer PdSe2 五边形单层钯硒中的高阶受阻原子绝缘体相
IF 5.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-12-05 DOI: 10.1088/2053-1583/ad0f2a
Victor Nuñez, Sergio Bravo, J D Correa, Leonor Chico, M Pacheco
We investigate a pentagonal monolayer of palladium diselenide, a stable two-dimensional system, as a material realization of a crystalline phase with nontrivial topological electronic properties. We find that its electronic structure involves an atomic obstructed insulator related to higher-order topology, which is a consequence of the selenium-selenium bond dimerization along with inversion and time-reversal symmetry). By means of first-principles calculations and the analysis of symmetry indicators and topological invariants, we also characterize the electronic corner states associated with the atomic obstruction and compute the corresponding corner charge for a finite geometry, which is found to be not quantized but still inversion-protected. Applying tensile strain to the finite geometry we verify the robustness of the corner states and also achieve a strain-controlled variation of the corner charge magnitude.
我们研究了二硒化钯的五边形单层(一种稳定的二维体系),它是一种具有非对称拓扑电子特性的晶体相的材料实现。我们发现它的电子结构涉及一个与高阶拓扑相关的原子受阻绝缘体,这是硒硒键二聚化以及反转和时间反转对称性的结果)。通过第一性原理计算以及对对称性指标和拓扑不变量的分析,我们还描述了与原子阻塞相关的电子角态的特征,并计算了有限几何体的相应角电荷,结果发现该几何体不是量子化的,但仍然是反转保护的。通过对有限几何体施加拉伸应变,我们验证了角态的稳健性,并实现了角电荷大小的应变控制变化。
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引用次数: 0
Oxygen vacancy in CoO/reduced graphene oxide composite for enhancing long-term effectiveness of photocatalytic CO2 reduction via mediating exciton 氧化钴/还原氧化石墨烯复合材料中的氧空位通过介导激子提高光催化二氧化碳还原的长期有效性
IF 5.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-12-04 DOI: 10.1088/2053-1583/ad0f2c
Rui Wang, Libo Du, Yang Liu, Yueliang Gu, Xiaolong Li, Yuehui Li
Photocatalytic reduction of carbon dioxide (CO2) has been expected to be an effective way to reduce carbon emissions. Designing photocatalytic materials with long-term effectiveness is the key of photocatalytic technology. In this work, CoO nanoparticles loaded on the surface of reduced graphene oxide (rGO) membranes on silicon substrate were in-situ fabricated by one-step method. The resulting materials can convert CO2 into carbon monoxide (CO) up to 70 h at a steady rate of ∼185 ± 30 µmol g−1 h−1 with a selectivity of nearly 100%. This material system contained rich oxygen vacancies and generated new oxygen vacancies during the photocatalytic process. Oxygen vacancies mediate the interactions with excitons: (i) promoting the dissociation of free excitons; (ii) leading to form bound excitons under the coupling effect with phonons, inhibiting the recombination of photogenerated electrons and holes as well as enhancing the long-term effectiveness of photocatalytic CO2 reduction. We hope this work can provide valuable insights for the design and optimization of photocatalytic materials.
光催化还原二氧化碳(CO2)有望成为减少碳排放的有效途径。设计长期有效的光催化材料是光催化技术的关键。在这项工作中,采用一步法原位制备了负载在硅基底还原氧化石墨烯(rGO)膜表面的 CoO 纳米粒子。所制备的材料可在 70 小时内以 ∼185 ± 30 µmol g-1 h-1 的稳定速率将二氧化碳转化为一氧化碳(CO),选择性接近 100%。该材料体系含有丰富的氧空位,并在光催化过程中产生新的氧空位。氧空位介导了与激子的相互作用:(i) 促进自由激子的解离;(ii) 在与声子的耦合效应下形成束缚激子,抑制光生电子和空穴的重组,并提高光催化还原二氧化碳的长期有效性。我们希望这项工作能为光催化材料的设计和优化提供有价值的见解。
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引用次数: 0
Above-room-temperature ferromagnetism in a layered CrIr2Sn10 crystal 层状 CrIr2Sn10 晶体中的室温以上铁磁性
IF 5.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2023-11-30 DOI: 10.1088/2053-1583/ad0f29
Xuzhou Sun, Ke Yang, Yuqiang Fang, Hua Wu, Fuqiang Huang
Layered ferromagnetic (FM) materials are significant for nano-spintronic devices, however, low transition temperature and air instability remain major challenges for layered FM compounds. Herein, we have synthesized layered crystals CrIr2Sn10 with FM transition below 315 K. The ratio of the magnetization between in-plane and out-of-plane is 41. Moreover, the magnetism of CrIr2Sn10 is derived from the highly spin-polarized Cr atoms. CrIr2Sn10 will be a promising platform for 2D magnetism and spintronic devices.
层状铁磁(FM)材料对纳米自旋电子器件具有重要意义,然而,低转变温度和空气不稳定性仍然是层状 FM 化合物面临的主要挑战。在此,我们合成了层状晶体 CrIr2Sn10,其调频转变温度低于 315 K。此外,CrIr2Sn10 的磁性来自高度自旋极化的铬原子。CrIr2Sn10 将成为二维磁性和自旋电子器件的一个前景广阔的平台。
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引用次数: 0
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2D Materials
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