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Tellurization of Pd(111) revisited: Formation of a TePd2 surface alloy but no PdTe2 monolayer 钯(111)的碲化再探:形成 TePd2 表面合金但没有 PdTe<mml:math xmlns:mml="http://www.w3
IF 1.9 4区 化学 Q2 Physics and Astronomy Pub Date : 2024-05-18 DOI: 10.1016/j.susc.2024.122519
Eric Engel, Alexander Wegerich, Andreas Raabgrund, M. Alexander Schneider

In a recent publication [2D Materials, 8, 045033 (2021)], it was reported that the growth of a monolayer PdTe2 in ultra-high vacuum could be achieved by deposition of tellurium on a palladium (111) crystal surface and subsequent thermal annealing. By means of low-energy electron diffraction intensity (LEED-IV) structural analysis, we show that the obtained 3×3R30° superstructure is in fact a TePd2 surface alloy. Attempts to produce a PdTe2 layer in ultra-high vacuum by increasing the Te content on the surface were not successful.

最近发表的一篇论文[2D Materials, 8, 045033 (2021)]报道,通过在钯(111)晶体表面沉积碲并随后进行热退火,可以在超高真空中生长出单层钯碲。通过低能电子衍射强度(LEED-IV)结构分析,我们发现所获得的 3×3R30° 超结构实际上是 TePd2 表面合金。通过增加表面的 Te 含量在超高真空中生成 PdTe2 层的尝试并不成功。
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引用次数: 0
Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure Cu(100)-(2√2 × √2)R45°-O缺行重构 (MRR) 结构中的相界建模
IF 1.9 4区 化学 Q2 Physics and Astronomy Pub Date : 2024-05-17 DOI: 10.1016/j.susc.2024.122508
Yu Liu, Rui Zhao, Weiwen Meng, Yanmin Zhang, Xuan Wang, Hengshan Qiu

Although the structure of Cu(100)-(22×2)R45°-O missing row reconstruction (MRR) has been well-established for decades, the detailed structure of its various boundaries remains an untilled area due to the difficulties in obtaining atomically resolved images. Herein, atomic arrangement of the phase boundaries existing in MRR structure was modeled on the basis of scanning tunneling microscopy (STM) investigations. By determining the periodicity and unit structure of MRR in STM images and extending them to boundary region, several types of phase boundaries were identified, resulted respectively from: (1) the mismatch between c(2 × 2)-O patches, (2) the regulation by step edges, and (3) the mismatch between Cu missing rows (MRs). With the modeled structure, it was revealed that the types of the c(2 × 2)-O mismatch induced phase boundaries (OMIPBs) are mainly dominated by the oxygen exposure and in-diffusion barrier. The step edge regulated phase boundaries (SERPBs) are always terminated with Cu-O chain and may represent an intermediate growth stage to larger MRR structure. Comparatively, Cu MRs mismatch is often reconciled by the differently oriented domains between them. As a result, the Cu MRs mismatch induced phase boundaries (CMRMIPBs) are only occasionally observed as Cu-O chains between mismatched Cu MRs that encounter shoulder-to-shoulder. For all studied boundaries, the surrounding MRR domains exhibit obvious orientation preference through inclined packing along the SP direction with the degree closely related with the width of the boundaries.

虽然 Cu(100)-(22×2)R45°-O 缺行重构(MRR)结构已被证实了几十年,但由于难以获得原子分辨率图像,其各种边界的详细结构仍是一个尚未开发的领域。本文以扫描隧道显微镜(STM)研究为基础,对 MRR 结构中存在的相界的原子排列进行了建模。通过确定 STM 图像中 MRR 的周期性和单元结构并将其扩展到边界区域,确定了几种类型的相界,分别来自:(1) c(2 × 2)-O 补丁之间的错配;(2) 阶梯边缘的调节;(3) 铜缺失行 (MR) 之间的错配。模型结构显示,c(2 × 2)-O 错配诱导相界(OMIPBs)的类型主要受氧暴露和内扩散障碍的影响。阶跃边调节相界(SERPBs)总是以 Cu-O 链终止,可能代表了较大 MRR 结构的中间生长阶段。相比之下,Cu MRs 的不匹配通常是通过它们之间不同取向的畴来调和的。因此,Cu MRs 错配诱导相界(CMRMIPBs)只是偶尔被观察到,在错配的 Cu MRs 之间出现肩并肩的 Cu-O 链。在所有研究的边界中,周围的 MRR 结构域通过沿 SP 方向的倾斜堆积表现出明显的取向偏好,其程度与边界的宽度密切相关。
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引用次数: 0
Theoretical and experimental study on gas sensing properties of SnO2-graphene sensor for SF6 decomposition products 二氧化锡-石墨烯传感器对 SF6 分解产物气体传感特性的理论与实验研究
IF 1.9 4区 化学 Q2 Physics and Astronomy Pub Date : 2024-05-13 DOI: 10.1016/j.susc.2024.122510
Jiarui Yang , Fan Li , Yanhan Zhu , Yihan Yang , Tingting Wang , Jiangqian Huang , Yingang Gui

Based on theoretical calculation and experimental detection, SnO2-modified graphene (SnO2-graphene) was proposed as a gas-sensing material for the SF6 characteristic decomposition products (SO2, H2S, SOF2, SO2F2) in SF6-insulated equipment. Based on density functional theory calculations, the most stable modifying structure of single and double SnO2 on the surface of graphene is optimized. The adsorption structure, adsorption energy, and charge transfer of four gas molecules on the surface of SnO2-graphene are calculated and analyzed. Then the total density of states (DOS) and partial density of states (PDOS) of the system before and after gas adsorption were compared and analyzed to explore the interaction mechanism between different gases and SnO2-graphene. In experimental study, graphene was prepared by the modified Hummers oxidation–reduction method in the laboratory. four concentration gradients of SnO2 modified on the surface of graphene, and then specific gas sensing experiments were carried out with 10, 25, 50, 100 ppm of the SF6 characteristic decomposition products. The gap between simulation and experiment is compared and analyzed, which lays a theoretical and experimental foundation for the development of new specific sensors.

基于理论计算和实验检测,提出了一种针对 SF 绝缘设备中 SF 特征分解产物(SO、HS、SOF、SOF)的气体传感材料--SnO 改性石墨烯(SnO-石墨烯)。基于密度泛函理论计算,优化了石墨烯表面单SnO和双SnO最稳定的修饰结构。计算并分析了四种气体分子在 SnO 石墨烯表面的吸附结构、吸附能和电荷转移。然后对比分析了气体吸附前后体系的总态密度(DOS)和部分态密度(PDOS),探讨了不同气体与氧化锡石墨烯之间的相互作用机理。在实验研究中,石墨烯是在实验室用改良的 Hummers 氧化还原法制备的,在石墨烯表面修饰了四种浓度梯度的 SnO,然后用 10、25、50、100 ppm 的 SF 特征分解产物进行了特定气体传感实验。对比分析了模拟和实验之间的差距,为开发新型特定传感器奠定了理论和实验基础。
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引用次数: 0
Insight into the effects of gas molecules-adsorbed on 2D-FeS2: A DFT study 洞察气体分子吸附在二维-FeS2 上的影响:DFT 研究
IF 1.9 4区 化学 Q2 Physics and Astronomy Pub Date : 2024-05-13 DOI: 10.1016/j.susc.2024.122509
Fen-Ning Zhao , Fu-Ling Tang , Hong-Tao Xue , Cheng-Dong Wei

Lithium-sulfur (Li-S) batteries are especially competitive in the energy sector due to their excellent performances, like preferable energy density and economic benefits. Studying the adsorption of gas molecules on electrode materials has potential engineering significance for Li-S batteries since they have a highly osmotic potential, which causes unavoidable damage to batteries. In this work, the adsorption phenomenon of common gas molecules (H2O, N2, H2, CO2, and O2) on the two-dimensional pyrite (2D-FeS2) cathode material surface, as well as the effects on the electronic and electrochemical properties, were investigated by the first-principles calculations. The adsorption capabilities were estimated by adsorption energy and Mulliken population analysis. Simulation results demonstrated that whole adsorption energies were less than -1.0 eV and larger than -0.6 eV, which shows a physisorption nature. Among them, the O-S bond of O2/2D-FeS2 has the strongest strength. Electronic structure calculations suggested that 2D-FeS2 maintained good conductivity after gas molecules were adsorbed, achieving efficient transfer between electron, lithium, and sulfur intermediates. Additionally, ab initio molecular dynamics (AIMD) simulations showed that Li+ exhibits excellent diffusion performance and low activation energy at different temperatures. 2D-FeS2 still has a stable electrochemical working window (1.87 ∼ 2.47 V), while the theoretical open current voltage is damaged by gas molecule adsorption. Consequently, this work theoretically reveals the effect of gas molecules on the cathode materials for Li-S batteries, which has guide meaning for engineering.

锂硫(Li-S)电池因其卓越的性能,如更高的能量密度和经济效益,在能源领域尤其具有竞争力。研究气体分子在电极材料上的吸附现象对锂硫电池具有潜在的工程意义,因为气体分子具有高渗透电位,会对电池造成不可避免的损坏。本研究通过第一性原理计算研究了常见气体分子(HO、N、H、CO 和 O)在二维黄铁矿(2D-FeS)阴极材料表面的吸附现象及其对电子和电化学性能的影响。通过吸附能和 Mulliken 种群分析估算了吸附能力。模拟结果表明,整个吸附能小于-1.0 eV,大于-0.6 eV,显示出物理吸附性质。其中,O/2D-FeS 的 O-S 键强度最强。电子结构计算表明,二维-FeS 在吸附气体分子后仍能保持良好的导电性,实现了电子、锂和硫中间体之间的高效转移。此外,分子动力学(AIMD)模拟显示,锂在不同温度下均表现出优异的扩散性能和较低的活化能。二维-FeS 仍具有稳定的电化学工作窗口(1.87 ∼ 2.47 V),而理论开路电流电压则因气体分子吸附而受到破坏。因此,这项工作从理论上揭示了气体分子对锂离子电池阴极材料的影响,对工程学具有指导意义。
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引用次数: 0
From structure to surface tension of small silicon clusters by Quantum Monte Carlo simulations 通过量子蒙特卡洛模拟研究小硅团簇的结构和表面张力
IF 1.9 4区 化学 Q2 Physics and Astronomy Pub Date : 2024-05-10 DOI: 10.1016/j.susc.2024.122507
B.G.A. Brito , G.-Q. Hai , L. Cândido

We investigate the structural, surface and electronic properties of small silicon clusters Sin (for n=2 to 15) using HF, DFT and FN-DMC calculations. We analyze the atomic configurations, surface properties and electronic structures and show that the radius and average surface area of the clusters can be modeled by a Jellium-type model. We found that the surface tension σ of the clusters decreases with increasing cluster size in the range of the clusters under investigation. An estimate of the surface tension for bulk silicon yields σbulk=0.88(3) J/m2 in agreement with recent experiments. The average bond length of the clusters shows a non-monotonic behavior. Smaller clusters exhibit a high spin state influenced by electron correlation, especially during the 2D to 3D structural transition, which occurs at n=4 to n=5. We also find that the Si4, Si10 and Si12 clusters exhibit enhanced stability due to electron correlation. Our results are consistent with the experiments on bond length, binding energy and dissociation energy.

我们利用高频、DFT 和 FN-DMC 计算研究了小硅团簇 Sin(n=2 至 15)的结构、表面和电子特性。我们分析了原子构型、表面性质和电子结构,结果表明硅团簇的半径和平均表面积可以用 Jellium 型模型来模拟。我们发现,在所研究的团簇范围内,团簇的表面张力 σ 随着团簇尺寸的增大而减小。根据对硅块表面张力的估算,σbulk=0.88(3) J/m2,这与最近的实验结果一致。硅簇的平均键长显示出一种非单调行为。较小的硅簇表现出受电子相关性影响的高自旋状态,尤其是在 n=4 到 n=5 的二维到三维结构转变期间。我们还发现,由于电子相关,Si4、Si10 和 Si12 簇表现出更高的稳定性。我们的结果与有关键长、结合能和解离能的实验结果一致。
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引用次数: 0
Pit-formation in germanium homoepitaxial layers 锗同外延层中的凹坑形成
IF 1.9 4区 化学 Q2 Physics and Astronomy Pub Date : 2024-05-08 DOI: 10.1016/j.susc.2024.122505
Maximilian Oezkent, Yujia Liu, Chen-Hsun Lu, Torsten Boeck, Kevin-P. Gradwohl

With increasing importance of germanium (Ge) for semiconductor quantum technologies, the necessity of growing defect-free Ge films has become crucial. Here, Ge homoepitaxial growth experiments were conducted using molecular beam epitaxy (MBE). This requires a smooth (σrms10 Å) and contamination-free substrate surface. We have shown that common ex-situ wet chemical cleaning methods are not sufficient. Foreign atoms like carbon stick to the substrate surface and tend to form clusters which results in macroscopic growth defects which are referred here as pits. The density of such pits is in the range of 106 to 109 cm−2. The formation and characteristics of the pits have been investigated. Pits emerge after a growth at 370 °C with a thickness of above 5 nm . At growth temperatures lower than 300 °C, the density of pits increases, while it decreases at temperatures higher than 400 °C. Pits can be faceted with the main facets being {1 1 3} and {3 15 23}.

Furthermore, a procedure is presented involving a Ge buffer growth at room temperature with a high growth rate (0.02 nm/s). This leads to a coverage of present contamination and the formation of a new substrate surface which prevent pit formation.

随着锗(Ge)在半导体量子技术中的重要性与日俱增,生长无缺陷锗薄膜已变得至关重要。在此,我们使用分子束外延(MBE)技术进行了锗同外延生长实验。这要求基底表面光滑(σrms≤10 Å)且无污染。我们已经证明,普通的原位湿化学清洗方法是不够的。外来原子(如碳)会粘附在基底表面,并倾向于形成团簇,从而导致宏观生长缺陷,在此称为凹坑。这种凹坑的密度在 106 到 109 cm-2 之间。我们对凹坑的形成和特征进行了研究。凹坑在 370 °C 生长后出现,厚度超过 5 纳米。当生长温度低于 300 ℃ 时,凹坑密度会增加,而当温度高于 400 ℃ 时,凹坑密度会降低。此外,还介绍了一种在室温下以较高的生长速度(0.02 nm/s)生长 Ge 缓冲剂的方法。这将覆盖现有的污染并形成新的基底表面,从而防止凹坑的形成。
{"title":"Pit-formation in germanium homoepitaxial layers","authors":"Maximilian Oezkent,&nbsp;Yujia Liu,&nbsp;Chen-Hsun Lu,&nbsp;Torsten Boeck,&nbsp;Kevin-P. Gradwohl","doi":"10.1016/j.susc.2024.122505","DOIUrl":"10.1016/j.susc.2024.122505","url":null,"abstract":"<div><p>With increasing importance of germanium (Ge) for semiconductor quantum technologies, the necessity of growing defect-free Ge films has become crucial. Here, Ge homoepitaxial growth experiments were conducted using molecular beam epitaxy (MBE). This requires a smooth (<span><math><mrow><msub><mrow><mi>σ</mi></mrow><mrow><mi>r</mi><mi>m</mi><mi>s</mi></mrow></msub><mo>≤</mo><mn>10</mn></mrow></math></span> Å) and contamination-free substrate surface. We have shown that common ex-situ wet chemical cleaning methods are not sufficient. Foreign atoms like carbon stick to the substrate surface and tend to form clusters which results in macroscopic growth defects which are referred here as pits. The density of such pits is in the range of <span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>6</mn></mrow></msup></mrow></math></span> to <span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>9</mn></mrow></msup></mrow></math></span> cm<sup>−2</sup>. The formation and characteristics of the pits have been investigated. Pits emerge after a growth at 370 °C with a thickness of above 5 nm . At growth temperatures lower than 300 °C, the density of pits increases, while it decreases at temperatures higher than 400 °C. Pits can be faceted with the main facets being {1 1 3} and {3 15 23}.</p><p>Furthermore, a procedure is presented involving a Ge buffer growth at room temperature with a high growth rate (0.02 nm/s). This leads to a coverage of present contamination and the formation of a new substrate surface which prevent pit formation.</p></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0039602824000566/pdfft?md5=e90b50e08d1e1a7d14a8183b59f4d0e6&pid=1-s2.0-S0039602824000566-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141045009","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Interfacial molecular structure and orientation evolution of the polystyrene under confinement during annealing revealed by sum frequency generation vibrational spectroscopy 通过和频发生振动光谱揭示退火过程中受限聚苯乙烯的界面分子结构和取向演变
IF 1.9 4区 化学 Q2 Physics and Astronomy Pub Date : 2024-05-07 DOI: 10.1016/j.susc.2024.122506
Mingfeng Zhang , Xintong Hu , Ziyun Wang , De Hou , Linhua Hu , Bolin Li , Ganhong Zheng , Zhigao Sheng

The geometrical confinement directly affects many crucial properties of polymer thin films by interfacial interactions. A key to understanding the role of these interfacial interactions is to specifically probe the confined interface at the molecular level and in situ. However, the direct and nondestructive detection of interfacial polymer structures under confinement is very difficult. In this study, specific interface-sensitive sum frequency generation (SFG) spectroscopy was applied to study the deuterated PS (d8-PS) film confined between hydrogenated poly (methyl methacrylate) (PMMA) films at the molecular level and in situ. The results showed that the ordering/orientation of the PS chain (backbone and phenyl group) evolved at the buried d8-PS/PMMA interface during annealing. The tilt angle of the PS phenyl group increased while the twist angle decreased with elevated annealing temperature. Both overall SFG ssp and ppp intensities decreased after annealing at 433 K for 24 h, indicating that PS chains entangled with or penetrated the PMMA chains at the confined interface. This study qualitatively and quantitatively revealed the interfacial structure and structural evolution of the PS chain confined between PMMA films in situ during annealing, which is beneficial to the molecular-level understanding of the interfacial chain conformational relaxation of polymers under confinement.

几何约束通过界面相互作用直接影响聚合物薄膜的许多关键特性。要了解这些界面相互作用的作用,关键在于在分子水平和原位对约束界面进行专门探测。然而,要直接无损地探测约束下的聚合物界面结构非常困难。本研究采用特定界面敏感的和频发生(SFG)光谱法,从分子水平和原位研究了封闭在氢化聚甲基丙烯酸甲酯(PMMA)薄膜之间的氚代 PS(d8-PS)薄膜。结果表明,在退火过程中,PS 链(主干和苯基)的有序/定向在埋藏的 d8-PS/PMMA 界面发生了演变。随着退火温度的升高,PS苯基的倾斜角增大,而扭曲角减小。在 433 K 下退火 24 小时后,整体 SFG ssp 和 ppp 强度均有所下降,这表明 PS 链与 PMMA 链缠结或穿透了封闭界面。该研究定性和定量地揭示了退火过程中PMMA薄膜间原位密闭的PS链的界面结构和结构演变,有助于从分子水平理解密闭条件下聚合物界面链构象弛豫。
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引用次数: 0
Yu–Shiba–Rusinov states induced by single Fe atoms on reconstructed compound superconductor V3Si 单个铁原子在重构复合超导体 V3Si 上诱导的 Yu-Shiba-Rusinov 态
IF 1.9 4区 化学 Q2 Physics and Astronomy Pub Date : 2024-05-04 DOI: 10.1016/j.susc.2024.122504
Bastian Noßmann , Zuodong Yu , Ankur Das , Stefan Schulte , Nicolas Néel , Chien-Te Wu , Stefan Kirchner , Jörg Kröger

Reconstructed surfaces of the A15-compound superconductor V3Si(100) that are possibly induced by the segregation of bulk impurities serve as platforms to study the dependence of Yu–Shiba–Rusinov states induced by a single Fe atom on the adsorption site. Their number, energy and electron–hole asymmetry vary strongly with the atomic environment of the Fe atom. These variations are indicative of different Fe d-orbitals being active in the site-dependent exchange coupling with the substrate Cooper pairs. Spatially resolved spectroscopy gives rise to a short decay length of the Yu–Shiba–Rusinov states and thereby suggests the three-dimensional character of the scattering process underlying the bound states.

A15 复合超导体 V3Si(100)的重构表面可能是由块状杂质的偏析诱发的,它是研究由单个铁原子诱发的 Yu-Shiba-Rusinov 状态对吸附位点的依赖性的平台。它们的数量、能量和电子-空穴不对称性随着铁原子的原子环境而强烈变化。这些变化表明,在与基底库珀对的交换耦合中,不同的铁 d 轨道处于活跃状态。空间分辨光谱法显示 Yu-Shiba-Rusinov 状态的衰变长度很短,这表明束缚态的散射过程具有三维特征。
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引用次数: 0
Preface - Young Investigator 2023 序言 - 2023 年青年调查员
IF 1.9 4区 化学 Q2 Physics and Astronomy Pub Date : 2024-04-30 DOI: 10.1016/j.susc.2024.122503
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引用次数: 0
Electronic and optical properties of doped monolayer MoS2 under shear deformation 剪切变形下掺杂单层 MoS2 的电子和光学特性
IF 1.9 4区 化学 Q2 Physics and Astronomy Pub Date : 2024-04-23 DOI: 10.1016/j.susc.2024.122502
Xuewen Gao , Ying Wang , Qing Su , Nan Yang , Guili Liu , Guoying Zhang

The effect of O-atom doping on the electronic and optical properties of monolayer MoS2 under shear deformation has been systematically investigated using first principles. The results show that shear deformation reduces the structural stability of the doped system. The forbidden band width of the doped system decreases sequentially with increasing shear deformation, while conductivity increases. The density of states of both intrinsic and doped systems is primarily contributed by the 4d and 3p orbitals of the Mo and S atoms, respectively. Analysis of the optical properties reveals that shear deformation enhances the static permittivity of the doped systems, leading to an increased ability to bind charges. Additionally, absorption and reflection peaks of all doped systems occur in the ultraviolet region. Compared to the doped system without shear deformation, absorption peaks of the remaining doped systems shift towards the high energy region, resulting in enhanced utilization of ultraviolet light. In the energy range of 16.7–17.3 eV, peak energy loss of all doped systems decreases sequentially, suggesting that shear deformation can reduce energy loss. These results demonstrate that shear deformation can modulate the optoelectronic properties of O-doped monolayer MoS2 and provide a theoretical foundation for practical applications in semiconductor devices.

我们利用第一原理系统地研究了剪切形变下掺杂 O 原子对单层 MoS2 电子和光学特性的影响。结果表明,剪切形变降低了掺杂体系的结构稳定性。随着剪切形变的增加,掺杂体系的禁带宽度依次减小,而电导率却增加了。本征系统和掺杂系统的状态密度主要分别由 Mo 原子和 S 原子的 4d 和 3p 轨道贡献。对光学特性的分析表明,剪切形变增强了掺杂系统的静态介电常数,从而提高了结合电荷的能力。此外,所有掺杂体系的吸收峰和反射峰都出现在紫外区。与未发生剪切变形的掺杂系统相比,其余掺杂系统的吸收峰向高能量区域移动,从而提高了紫外线的利用率。在 16.7-17.3 eV 的能量范围内,所有掺杂体系的峰值能量损失都依次降低,这表明剪切形变可以减少能量损失。这些结果表明,剪切形变可以调节掺杂 O 的单层 MoS2 的光电特性,并为半导体器件的实际应用提供了理论基础。
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引用次数: 0
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Surface Science
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