Physica B-condensed Matter最新文献_第9页

A theoretical study on electrochemical properties of lithiophilic and ion-conductive bi-functional artificial solid electrolyte interface films 亲锂导电双功能人造固体电解质界面膜电化学性能的理论研究

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-12-29 DOI: 10.1016/j.physb.2025.418228

Yi Xu , Shabei Xu , Yiwen Sun , Yi Sun , Xue Li , Qiuhong Li , Feng Tang , Yong Jiang , Bing Zhao

The ionic conductivity, lithiophilic property and chemical stability of solid electrolyte interface (SEI) determine lithium transportation rate and deposition homogeneity at the electrolyte/anode interface. Currently, single-phase artificial SEI (ASEI) films can hardly meet the comprehensive requirements for high-performance for lithium metal batteries (LMBs). Herein, the bulk phase, surface, and interface properties of nine kinds of ASEI films composed of one inorganic lithium compound and one lithium-metal (LiM) alloy have been studied utilizing the first-principles density functional theory and molecular dynamics simulation. The results show that the stability and ionic conductivity of composite ASEI films show positive correlation with the properties of the LiM alloy phases. Notably, the incorporation of LiM alloys significantly enhances the lithiophilicity of the ASEI surfaces. The incorporation of LiM alloys significantly enhances surface lithiophilicity, increasing the Li⁺ adsorption energy from −0.22 eV on LiF to −1.95 eV on LiF-LiMg. Concurrently, the lowest Li⁺ migration barrier is reduced to 0.11 eV, facilitating rapid ion transport and uniform deposition. When applied in all-solid-state LMBs, the composite ASEI films demonstrate excellent wettability on both interfaces with Li₆PS₅Cl solid electrolyte and Li metal anodes, which helps to reduce the side reactions and improve the stability of interface contact. This paper can provide a relevant theoretical basis for the development of high-performance composite ASEI films for advanced all-solid-state LMBs.

固体电解质界面（SEI）的离子电导率、亲锂性能和化学稳定性决定了锂在电解质/阳极界面的输运速率和沉积均匀性。目前，单相人工SEI （ASEI）薄膜很难满足锂金属电池（lmb）对高性能的综合要求。本文利用第一性原理密度泛函理论和分子动力学模拟研究了由一种无机锂化合物和一种锂金属（LiM）合金组成的九种ASEI薄膜的体相、表面和界面性能。结果表明，复合ASEI薄膜的稳定性和离子电导率与LiM合金相的性能呈正相关。值得注意的是，LiM合金的掺入显著提高了ASEI表面的亲石性。LiM合金的掺入显著提高了表面亲锂性，将Li+吸附能从LiF上的- 0.22 eV提高到LiF- limg上的- 1.95 eV。同时，Li+的最低迁移势垒降至0.11 eV，有利于离子的快速迁移和均匀沉积。应用于全固态lmb时，复合ASEI膜在与Li6PS5Cl固体电解质和Li金属阳极的界面上均表现出优异的润湿性，有助于减少副反应，提高界面接触的稳定性。本文可为先进全固态lmb用高性能复合ASEI薄膜的研制提供相关理论依据。

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引用次数: 0

Discovery of ideal nodal states in monolayer silver difluoride 单层二氟化银理想节点态的发现

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-12-28 DOI: 10.1016/j.physb.2025.418222

Yang Li

In recent years, two-dimensional materials have gained considerable attention as a vital complement to the extensive investigations of topological phases in three-dimensional systems. This study delivers an in-depth examination of the intrinsic topological properties exhibited by the silver difluoride (AgF₂) monolayer. Characterized by a simple electronic structure composed primarily of two bands near the Fermi level, the material manifests nodal phenomena that take the form of a boundary nodal line in the absence of spin-orbit coupling (SOC). Upon incorporating SOC, these continuous nodal features transform into discrete Dirac nodal points, highlighting a rich topological landscape. Comprehensive analyses of the band formation mechanisms and detailed dispersion profiles elucidate the fundamental origins underlying these topological states. Particularly notable are the edge states emerging from these nodal features, which extend across the Brillouin zone boundary, suggesting potential for experimental detection and exploitation in device contexts. To further evaluate the material's suitability for practical application, an extensive characterization of its mechanical response was performed, alongside a systematic investigation of strain-induced modifications to the topological band structures. These findings offer valuable insights into the tunability of topological phenomena via external perturbations, providing a strategic framework for guiding synthesis and functional integration. Collectively, this thorough exploration of the AgF₂ monolayer's topological phases, reinforced by its demonstrated intrinsic stability, establishes a solid platform for future experimental validation. By advancing understanding within the rapidly evolving domain of two-dimensional topological materials, this work opens promising avenues for the development of next-generation quantum devices and enriches the broader scientific discourse on topological electronic behavior.

近年来，二维材料作为对三维系统中拓扑相广泛研究的重要补充而获得了相当大的关注。本研究深入研究了二氟化银（AgF2）单层所表现出的内在拓扑特性。该材料的特点是主要由费米能级附近的两个带组成的简单电子结构，在没有自旋轨道耦合（SOC）的情况下，该材料表现出以边界节点线形式出现的节点现象。结合SOC后，这些连续的节点特征转化为离散的狄拉克节点，突出了丰富的拓扑景观。对能带形成机制和详细色散剖面的综合分析阐明了这些拓扑状态的基本起源。特别值得注意的是从这些节点特征中出现的边缘状态，它们跨越布里渊区边界，表明在设备环境中进行实验检测和利用的潜力。为了进一步评估材料的实际应用适用性，对其机械响应进行了广泛的表征，同时对拓扑带结构的应变诱导修饰进行了系统的研究。这些发现为拓扑现象通过外部扰动的可调性提供了有价值的见解，为指导合成和功能集成提供了战略框架。总的来说，对AgF2单层拓扑相的深入探索，以及其固有的稳定性，为未来的实验验证奠定了坚实的平台。通过推进对二维拓扑材料快速发展领域的理解，这项工作为下一代量子器件的发展开辟了有希望的途径，并丰富了关于拓扑电子行为的更广泛的科学论述。

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引用次数: 0

Study on superconductivity and thermal stability of Kagome lattice in NaSi2 compound under ambient pressure 环境压力下NaSi2化合物中Kagome晶格的超导性和热稳定性研究

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-12-28 DOI: 10.1016/j.physb.2025.418221

Yincheng Li , Jieben Lin , Hui Zeng , Zhenning Guo , Rongqin Wu , Chungang Lin , Junhui Liang

Using crystal structure prediction and first-principles methods, we explored the crystal structures of NaSi₂ compound at 0–50 GPa. Three distinct phases, P2₁/m, Fd-3m, and P6/mmm, were identified for NaSi₂, with phase transition pressures occurring at 2.6 and 5.5 GPa, respectively. Notably, the Si atoms on the (111) plane form a distinctive Kagome lattice in the Fd-3m phase. Meanwhile, electronic band and density of states calculations indicate that the Fd-3m phase exhibits metallic behavior. Furthermore, we calculated the superconducting transition temperature (T_c) of the Fd-3m phase, yielding a T_c of 15.28 K at 0 GPa. Finally, machine learning molecular dynamics simulations were employed to investigate the thermal stability of Fd-3m phase, demonstrating that both Na and Si atoms maintain a solid-state structure below 1380 K. This study not only expands the candidate systems for Kagome-structured materials but also provides foundational data for exploring novel Kagome superconductors with potential applications.

利用晶体结构预测和第一性原理方法，研究了0-50 GPa条件下NaSi2化合物的晶体结构。结果表明，NaSi2的相变压力分别为2.6和5.5 GPa，分别为P21/m、Fd-3m和P6/mmm。值得注意的是，（111）平面上的Si原子在Fd-3m相中形成了独特的Kagome晶格。同时，电子能带和态密度计算表明Fd-3m相表现出金属行为。此外，我们计算了Fd-3m相的超导转变温度（Tc），得到在0 GPa下的Tc为15.28 K。最后，利用机器学习分子动力学模拟研究了Fd-3m相的热稳定性，结果表明，在1380 K以下，Na和Si原子都保持固态结构。该研究不仅扩展了Kagome结构材料的候选体系，而且为探索具有潜在应用价值的新型Kagome超导体提供了基础数据。

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引用次数: 0

Structural and optical behavior of Ca- and Ba-doped Cu₃SbS₃ thin films under beta irradiation for radioluminescent nuclear battery applications 辐射致发光核电池β辐照下Ca-和ba -掺杂Cu₃SbS₃薄膜的结构和光学行为

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-12-26 DOI: 10.1016/j.physb.2025.418209

Kevser Hışıroğlu Ayar , Özlem Yağci , Eren Şahiner , Orhan İçelli

This study demonstrates a highly radiation-tolerant Cu₃SbS₃ thin film system engineered through a preemptive, atomic-scale lattice-strain-compensation strategy. Synthesized via a scalable, low-temperature sol-gel method, Ca:Ba co-doped films were exposed to a 100 Gy accelerated aging dose of beta irradiation. Quantitative Rietveld analysis of X-ray diffraction data revealed that the co-doped films maintained exceptional structural integrity, exhibiting a minimal crystallinity loss of only 1.49 % compared to an 8.31 % loss in undoped films. This stability was achieved by effectively suppressing the primary radiation-induced degradation pathways, including phase segregation and amorphization, which were prevalent in the undoped material. This structural resilience was mirrored by the film's optical properties, with the co-doped material's band gap narrowing by 16 % (1.58 eV–1.33 eV), in contrast to the 35 % reduction (1.68 eV–1.10 eV) observed in its counterpart. These findings validate preemptive, atomic-scale lattice-strain-compensation, confirmed by the restoration of the host lattice parameter through the opposing strain fields of Ca²⁺ and Ba²⁺ ions. This rational design principle establishes Ca:Ba co-doped Cu₃SbS₃ as a non-toxic, intrinsically radiation-hardened candidate for next-generation applications such as radioluminescent nuclear batteries and space electronics.

本研究展示了一种高耐辐射Cu3SbS3薄膜系统，该系统通过先发制人的原子尺度晶格应变补偿策略设计而成。通过可扩展的低温溶胶-凝胶法合成Ca:Ba共掺杂薄膜，将其暴露在100 Gy加速老化剂量的β辐射下。x射线衍射数据的定量Rietveld分析显示，共掺杂薄膜保持了特殊的结构完整性，结晶度损失最小，仅为1.49%，而未掺杂薄膜的结晶度损失为8.31%。这种稳定性是通过有效抑制主要的辐射诱导降解途径来实现的，包括相偏析和非晶化，这在未掺杂的材料中很普遍。这种结构弹性反映在薄膜的光学特性上，共掺杂材料的带隙缩小了16% (1.58 eV - 1.33 eV)，而其对应材料的带隙缩小了35% （1.68 eV - 1.10 eV）。这些发现验证了通过Ca2+和Ba2+离子的相反应变场恢复主晶格参数的先发制人的原子尺度晶格应变补偿。这种合理的设计原则使Ca:Ba共掺杂Cu3SbS3成为一种无毒的、本质上抗辐射的候选材料，可用于下一代应用，如放射发光核电池和空间电子产品。

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引用次数: 0

A study on structural and reddish-orange photoluminescence properties of Sr2MgWO6:Sm3+ phosphor for solid state light applications 固态光用Sr2MgWO6:Sm3+荧光粉的结构和红橙色发光特性研究

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-12-26 DOI: 10.1016/j.physb.2025.418218

P. Lakshmi Tirupatamma , Sk. Mahamuda , K. Swapna , M. Venkateswarlu , A.S. Rao

A series of Sm³⁺ ions doped Sr₂MgWO₆(SMW) phosphors were synthesized through solid-state reaction method to explore their potential for reddish-orange luminescence applications. Through XRD spectral analysis, SMW phosphor structure is identified as triclinic crystal structure (space group P1), validated through powder X-ray diffraction (XRD) utilizing card no. mp-19420. The surface morphology and microstructure of the synthesized phosphor was analysed through the FE-SEM analysis. The presence of distinctive functional groups were verified by FTIR and RAMAN spectroscopy. Under 324 nm excitation, the phosphor exhibited highly intense red emission at 646 nm, corresponding to the ⁴G_5∕2 → ⁶H_9∕2 transition for 5.0 mol% Sm³⁺ ion concentration beyond 5 mol% concentration quenching happens. The SMW:5Sm phosphor is found to be thermally stable up to 423K confirmed through temperature dependent photoluminescence spectra. The SMW:5Sm phosphor CIE chromaticity coordinates found to be fall in reddish-orange region (0.5791, 0.4155). The correlated color temperature (CCT) of 1649 K, and good color purity (98.6 %) values of SMW:5Sm phosphor showing that this phosphor is suitable for reddish-orange emission applications.

采用固相反应方法合成了一系列Sm3+离子掺杂的Sr2MgWO6（SMW）荧光粉，探索其在红橙发光方面的应用潜力。通过XRD光谱分析，SMW荧光粉结构为三斜晶体结构（空间群P1），利用卡号进行粉末x射线衍射（XRD）验证。mp - 19420。通过FE-SEM分析合成的荧光粉的表面形貌和微观结构。通过红外光谱和拉曼光谱验证了不同官能团的存在。在324 nm激发下，荧光粉在646 nm处表现出强烈的红色发射，对应于5.0 mol% Sm3+离子浓度下的4G5∕2→6H9∕2转变，超过5 mol%的Sm3+离子浓度发生猝灭。SMW:5Sm荧光粉在423K温度下具有热稳定性。发现SMW:5Sm荧光粉色度坐标落在红橙色区域（0.5791,0.4155）。SMW:5Sm荧光粉的相关色温（CCT）为1649 K，色纯度（98.6%）较高，表明该荧光粉适合于红橙色发光应用。

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引用次数: 0

Bifunctional vanadium-doped barium molybdate nanostructures for high-performance supercapacitors and efficient photocatalytic degradation 用于高性能超级电容器和高效光催化降解的双功能掺钒钼酸钡纳米结构

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-12-24 DOI: 10.1016/j.physb.2025.418214

Amina Kashaf , Muhammad Arshad Kamran , Sami Ullah , Areej Rani , Thamer Alharbi , Arfan Razzaq

The design of multifunctional nanostructures for both energy storage and environmental remediation remains a critical challenge. In this study, vanadium-doped barium molybdate nanostructures (V-BaMoO₄ NSs) were synthesized through a sol–gel method and investigated for dual functionality in supercapacitors and photocatalysis. Structural and morphological analyses (XRD, Raman, SEM) confirmed phase purity and successful doping, while optical studies revealed band gap narrowing from 4.42 to 4.24 eV. Electrochemical testing showed elevated capacitive behavior, with 4 % V-BaMoO₄ achieving 2352 F g⁻¹ at 1.5 A g⁻¹, an energy density of 81.66 Wh kg⁻¹, and 85 % retention after 5000 cycles. The fabricated V-BaMoO₄//AC asymmetric device further delivered 150.1 F g⁻¹ at 2 A g⁻¹, along with 46.8 Wh kg⁻¹ at 1500 W kg⁻¹, maintaining 84.3 % capacity over prolonged cycling. Photocatalytic tests demonstrated 98.41 % degradation of methylene blue under UV light. These findings highlight V-BaMoO₄ NSs as promising materials for advanced supercapacitors and wastewater treatment.

同时用于储能和环境修复的多功能纳米结构的设计仍然是一个关键的挑战。本研究采用溶胶-凝胶法合成了钒掺杂钼酸钡纳米结构（V-BaMoO4 NSs），并研究了其在超级电容器和光催化中的双重功能。结构和形态分析（XRD, Raman， SEM）证实了相纯度和成功掺杂，光学研究表明带隙从4.42 eV缩小到4.24 eV。电化学测试表明，4%的V-BaMoO4在1.5 A g−1下的电容性能提高，能量密度为81.66 Wh kg−1，循环5000次后保持率为85%。制备的V-BaMoO4//AC非对称器件在2 A g−1时进一步输出150.1 F g−1，在1500 W kg−1时输出46.8 Wh kg−1，在长时间循环中保持84.3%的容量。光催化试验表明，紫外光下亚甲基蓝的降解率为98.41%。这些发现突出了V-BaMoO4 NSs作为先进超级电容器和废水处理的有前途的材料。

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引用次数: 0

Argon ion beam–induced controlled carbonization of polyimide film: An in-situ XPS study of surface chemistry 氩气离子束诱导聚酰亚胺薄膜可控碳化：表面化学的原位XPS研究

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-12-24 DOI: 10.1016/j.physb.2025.418213

Mahdy M. Elmahdy , Mohammed Alyami , Salah T. Hameed , Amani M. Alansi , Fehaid Mujeb Al-Dossary , Satam Alotibi , Talal F. Qahtan

This work presented a sustainable, solvent-free route to carbonize polyimide (PI) surfaces using Ar⁺ ion beam irradiation at 1000 and 2000 eV with 0–90 sec exposures (10-sec steps). In-situ XPS tracked elemental and chemical-state evolution during irradiation, enabling a single-platform workflow for ion-beam–induced carbonization and chemical-state verification within the same vacuum cycle. Increasing dose raised surface %C and suppressed C–O/C=O/O–C=O, with C 1s/O 1s deconvolutions evidencing deoxygenation and sp²-hybridized carbon growth within the ion-beam–irradiated regions. The 2000 eV condition achieved faster, more complete conversion than 1000 eV within 90 sec. The method delivered a low-thermal-budget, energy- and fluence-resolved approach without hazardous reagents or long thermal cycles and identified actionable processing windows while minimizing sputter mixing. Practically, it repurposed a standard XPS/ion-gun platform to produce scalable, carbon-rich PI surfaces with immediate, quantitative verification—with conclusions limited to XPS-based chemical analysis, providing readers with a concise recipe for flexible electronics, protective coatings, and related applications.

本研究提出了一种可持续的、无溶剂的途径，使用Ar+离子束在1000和2000 eV下照射0-90秒（10秒步骤），使聚酰亚胺（PI）表面碳化。原位XPS跟踪辐照过程中元素和化学状态的演变，实现了在同一真空循环中离子束诱导碳化和化学状态验证的单一平台工作流程。随着剂量的增加，表面%C升高，C - O/C=O/O - C=O受到抑制，C - 1s/O - 1s反旋表明在离子束照射区域内脱氧和sp2杂化碳生长。在2000 eV条件下，在90秒内实现了比1000 eV更快、更完全的转换。该方法提供了低热预算、能量和通量分辨方法，不需要危险试剂或长热循环，并确定了可操作的处理窗口，同时最大限度地减少了溅射混合。实际上，它重新利用了标准的XPS/离子枪平台，生产可扩展的富碳PI表面，并进行了即时定量验证，结论仅限于基于XPS的化学分析，为读者提供了柔性电子、保护涂层和相关应用的简明配方。

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引用次数: 0

Valley-specific charge carrier dynamics in GeSe probed by broadband transient absorption spectroscopy 宽带瞬态吸收光谱探测GeSe中谷特异载流子动力学

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-12-24 DOI: 10.1016/j.physb.2025.418211

Akansha Verma , Richa Mudgal , M. Sridevi , Samaresh Das , Rajiv K. Singh , Suman Kalyan Pal

Germanium selenide (GeSe) is an emerging anisotropic semiconductor with strong light absorption and a complex multivalley band structure, making it promising for optoelectronic and valleytronic applications. While theory has predicted multiple valleys in GeSe, experimental evidence of valley-specific charge carrier dynamics remains limited. Here, we employ broadband transient absorption spectroscopy to investigate charge carrier dynamics across different valleys in GeSe films. Our findings reveal that carrier relaxation in these valleys is governed by hot carrier cooling, carrier trapping, trap-mediated recombination, and indirect band-to-band recombination. Specifically, the valley at 642 nm exhibits relaxation primarily through trap-mediated recombination associated with shallow defect states. In contrast, the valley at 1102 nm shows faster dynamics dominated by carrier trapping due to Ge vacancy-induced deep defect states and Auger recombination processes. These insights into valley-specific dynamics underscore the complex relaxation landscape in GeSe and highlight its potential for polarization-resolved and valleytronic device applications.

硒化锗（Germanium selenide, GeSe）是一种新兴的各向异性半导体，具有强光吸收和复杂的多谷带结构，在光电和谷电子领域具有广阔的应用前景。虽然理论预测了GeSe中的多个谷，但谷特异性载流子动力学的实验证据仍然有限。在这里，我们使用宽带瞬态吸收光谱来研究GeSe薄膜中不同山谷的载流子动力学。我们的研究结果表明，这些山谷中的载流子弛豫受热载流子冷却、载流子捕获、陷阱介导的重组和间接带对带重组的控制。具体来说，642 nm处的谷主要通过与浅缺陷态相关的阱介导重组表现出弛豫。相比之下，在1102 nm处，由于锗空位引起的深度缺陷态和俄歇复合过程，载流子捕获的动态速度更快。这些对山谷特定动力学的见解强调了GeSe中复杂的弛豫景观，并强调了其在偏振分辨和山谷电子器件应用中的潜力。

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引用次数: 0

Investigation of structural, mechanical, electronic, and optical properties of anti-perovskite solid electrolyte R3OX (R = Li, Na and X = Cl, Br) 抗钙钛矿固体电解质R3OX （R = Li， Na和X = Cl, Br）的结构、力学、电子和光学性质研究

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-12-23 DOI: 10.1016/j.physb.2025.418183

M.S. Ali , R. Parvin , M. Sabah , M.S. Islam , M.T. Ahmed , M.H. Rahman , M.N. Hossain

The mechanical and electrical properties of R₃OX (R = Li, Na and X = Cl, Br) were caried out under hydrostatic pressure for the first time. The mechanical stability was confirmed under stability criteria. The elastic parameters C₁₁ were maximum for Li₃OCl whereas minimum for Li₃OBr. The elastic parameters were found to be linear with the pressure in all cases, reveals the mechanical stability of the materials. Both the Poisson's ratio and Pugh's ratio reveals the brittle ductile nature depending on pressure of Na₃OCl and Na₃OBr. In the other hand Li₃OCl and Li₃OBr shows brittle in nature up to 10 GPa. The maximum reflectivity, 98 % were observed for Li₃OCl at 15 eV. The value of B, E ensure that Li₃OCl is harder than the other two materials. The lowest thermal expansion co-efficient indicates the strongest interatomic bonding of the material.

首次对R3OX （R = Li, Na, X = Cl, Br）在静水压力下的力学和电学性能进行了研究。在稳定性准则下确认了机械稳定性。弹性参数C11在Li3OCl中最大，而在Li3OBr中最小。在所有情况下，弹性参数都与压力成线性关系，揭示了材料的力学稳定性。泊松比和普格比都揭示了Na3OCl和Na3OBr的脆延性随压力的变化。另一方面，Li3OCl和Li3OBr在10gpa以下表现为脆性。Li3OCl在15 eV时的最大反射率为98%。B， E的值保证Li3OCl比其他两种材料更硬。热膨胀系数最低表明材料的原子间键合最强。

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引用次数: 0

Carbon doping drive: regulation of electronic properties of bilayer silicene nanoribbons 碳掺杂驱动：双层硅纳米带电子性能的调控

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-12-23 DOI: 10.1016/j.physb.2025.418210

Shuting Zhang, Lijun Wu, Linhan He, Ya Liu, Hailu Xu

Silicene nanomaterials have gained extensive research due to their many applications in nanoelectronics, optoelectronics, and sensors. In this paper, the SCC-DFTB method is employed to investigate the impact of varying the number of layers and doping positions on the geometric structure and electronic properties of dislocation-stacking zigzag bilayer silicene nanoribbons (ZSiNRs) under carbon atom doping. It is found that doping with carbon atoms alters the degree of warping of the structure. When carbon atoms are doped on the left and right sides, respectively, the right-side doping opens a larger band gap, with a maximum value of 0.395 eV. The structure with a narrower layer is more likely to exhibit semiconductor properties. Due to the electronegativity difference between carbon atoms and silicon atoms, the charge redistribution is driven, and the charge is transferred from silicon to carbon atoms and across the interlayer. In particular, right-side doping induces more charge transfer.

硅烯纳米材料由于其在纳米电子学、光电子学和传感器等领域的广泛应用而得到了广泛的研究。本文采用SCC-DFTB方法研究了碳原子掺杂情况下，不同层数和掺杂位置对位错堆叠之字形双层硅纳米带（ZSiNRs）几何结构和电子性能的影响。发现碳原子的掺杂改变了结构的翘曲程度。当碳原子分别掺杂在左侧和右侧时，右侧掺杂打开了更大的带隙，最大值为0.395 eV。具有较窄层的结构更有可能表现出半导体特性。由于碳原子和硅原子之间的电负性差异，驱动电荷重新分布，电荷从硅原子转移到碳原子并穿过中间层。特别是，右侧掺杂诱导了更多的电荷转移。

引用次数: 0