Physica E-low-dimensional Systems & Nanostructures最新文献

Perfect circular dichroism of Haldane model quantum dots 霍尔丹模型量子点的完美圆二色性

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2026-01-29 DOI: 10.1016/j.physe.2026.116477

Krishna Rana Magar, Vadym Apalkov

We study theoretically a nonlinear circular dichroism of Haldane model quantum dots (QDs) placed in the field of an ultrashort and strong circularly polarized optical pulse. The main parameter of the Haldane model is the phase

ϕ

, which breaks the time-reversal symmetry of a QD system, resulting in intrinsic chirality of the Haldane model QDs and a finite circular dichroism. The circular dichroism of a QD system strongly depends on the QD shape. The crucial condition is the existence of almost degenerate in-gap QD edge states for zero intrinsic phase,

ϕ = 0^{0}

. For hexagonal QDs and triangular QDs with armchair edges, at

ϕ = 0^{0}

, the QDs do not have any degenerate edge states. For such systems, at finite values of the phase

ϕ

, a perfect circular dichroism can be realized. The smallest phase, at which a perfect circular dichroism can be achieved, increases with the field amplitude. Also, at a given phase

ϕ

, a circular dichroism decreases with increasing the field strength. The origin of a large circular dichroism for such QD systems is the low-energy chiral edge states, which are formed at finite values of

ϕ

of the Haldane model. But, if, at

ϕ = 0^{0}

, a Haldane model QD has almost degenerate edge states, which is the case of a triangular QD with zigzag edges, then, for any parameters of the Haldane model, a perfect circular dichroism cannot be realized. In this case, a circular dichroism as a function of the phase, parameters of the Haldane model, and the field amplitude shows strongly nonmonotic dependence.

从理论上研究了置于超短强圆偏振光脉冲场中的霍尔丹模型量子点的非线性圆二色性。Haldane模型的主要参数是相位φ，它打破了量子点系统的时间反转对称性，导致Haldane模型量子点的本征手性和有限圆二色性。量子点系统的圆二色性很大程度上取决于量子点的形状。关键条件是存在几乎简并的隙内量子点边缘态，其中φ为0。对于带扶手椅边的六边形量子点和三角形量子点，在φ =00时，量子点不存在简并边态。对于这样的系统，在有限的相位φ值下，可以实现完美的圆二色性。可以实现完美圆二色性的最小相位随着场振幅的增加而增加。此外，在给定的相位φ下，圆二色性随着场强的增加而降低。这种量子点系统的大圆二色性的起源是低能手性边缘态，它是在Haldane模型的有限值的φ下形成的。但是，如果在φ =00时，Haldane模型QD具有几乎退化的边缘状态，即具有锯齿形边缘的三角形QD的情况，则对于Haldane模型的任何参数，都不能实现完美的圆二色性。在这种情况下，圆二色性作为相位的函数，霍尔丹模型的参数，以及场振幅表现出强烈的非单调依赖性。

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引用次数: 0

A broadband metamaterial perfect absorber with near-perfect thermal radiation and extreme insensitivity to large-angle incidence 一种宽带超材料完美吸收体，具有近乎完美的热辐射和对大角度入射角的极端不敏感

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2026-01-24 DOI: 10.1016/j.physe.2026.116474

Xiaolong Hu , Min Ai , Yan Chen , Shanjun Chen , Jie Hou , Yanli Qu

The applications of broadband perfect absorbers are extensive, encompassing energy harvesting, solar photovoltaics, thermal emitters, and even stealth technology. This versatility arises from their unique ability to exhibit perfect absorption within a specific range of wavelengths. In this study, we propose a broadband metamaterial absorber consisting of a four-layer periodic structure made of Ti and Al₂O₃. The FDTD method was utilized to optimize the structural parameters, thereby attaining an impressive average absorption rate of up to 98.9 % within the 280–3000 nm wavelength range. The mutual coupling of three distinct resonance types, magnetic resonance (MR), including cavity resonance (CR) and surface plasmon resonance (SPR), enables the structure to achieve perfect absorption. Furthermore, the absorber exhibits a high degree of tolerance for fabrication errors and is polarization-independent. It achieves an impressive 99.1 % solar energy capture under sunlight irradiation at AM1.5, while its thermal emissivity at 1500 K reaches as high as 99.3 %. The photothermal conversion efficiency of 93.3 % was achieved when the absorber was operated at a temperature of 1000 K. Notably, this absorber maintains a high average absorption rate of 93.6 % in transverse magnetic (TM) mode and 92.4 % in transverse electric (TE) mode at an incident angle of 70°. The designed absorber exhibits a range of exceptional characteristics that make it a promising candidate for various applications.

宽带完美吸收器的应用非常广泛，包括能量收集、太阳能光伏、热辐射器，甚至隐形技术。这种多功能性源于它们在特定波长范围内表现出完美吸收的独特能力。在这项研究中，我们提出了一种由Ti和Al2O3组成的四层周期性结构的宽带超材料吸收体。利用时域有限差分法对结构参数进行优化，在280 ~ 3000 nm波长范围内平均吸收率高达98.9%。三种不同共振类型的相互耦合，磁共振（MR），包括腔共振（CR）和表面等离子体共振（SPR），使结构能够实现完美的吸收。此外，吸收器对制造误差具有高度的容忍度，并且与偏振无关。在AM1.5的太阳光照射下，它的太阳能捕获率达到了令人印象深刻的99.1%，而在1500 K时，它的热辐射率高达99.3%。当温度为1000 K时，光热转换效率可达93.3%。值得注意的是，在70°入射角下，该吸收体在横磁（TM）模式下保持了93.6%的平均吸收率，在横电（TE）模式下保持了92.4%的平均吸收率。所设计的吸收器具有一系列特殊的特性，使其成为各种应用的有前途的候选者。

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引用次数: 0

Chemical-bond framework design for spontaneous hydrogen evolution in a ZnSO monolayer ZnSO单层中自发析氢的化学键框架设计

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2026-01-23 DOI: 10.1016/j.physe.2026.116473

Kaihua Zhu , Jiakang Yang , Yingyu Wang , Rundong Wan , Zhengfu Zhang , Shuaikang Wang , Mengnie Li , Dandan Mao , Guocai Tian

Two-dimensional photocatalysts with balanced redox potentials, effective carrier transport, and sufficient visible-light absorption are desirable for hydrogen evolution but remain difficult to realize within a single material system. In this work, we propose a new ZnSO monolayer designed from a chemical-bond framework perspective. The structure is stabilized by an O–S–Zn–O covalent backbone, while a Zn–S delocalized network provides efficient electronic conduction pathways. First-principles calculations confirm the dynamical, thermal, and environmental stability of the monolayer through phonon spectra, AIMD simulations, and cohesive energy analysis. The material exhibits a moderate band gap of 2.69 eV, strong orbital hybridization near the band edges, and highly anisotropic carrier mobility, reaching up to 1.20 × 10⁵ cm² V⁻¹ s⁻¹ for electrons. Optical calculations indicate that the ZnSO monolayer absorbs light in the visible region, with the absorption onset around 419 nm and stronger absorption at shorter visible wavelengths, enabling effective use of solar energy. which contributes to a theoretical solar-to-hydrogen efficiency of 12.7 % under AM1.5G illumination. and the band-edge alignment satisfies the thermodynamic requirements for water splitting. Free-energy analyses further show that the hydrogen evolution reaction becomes energetically favorable under photoexcitation (ΔG_H = −0.05 eV). These results suggest that the ZnSO monolayer is a promising low-dimensional semiconductor for photocatalytic hydrogen production and demonstrate the potential of chemical-bond–guided electronic design strategies in 2D systems.

具有平衡的氧化还原电位、有效的载流子传输和足够的可见光吸收的二维光催化剂是析氢所需的，但在单一材料体系中仍然难以实现。在这项工作中，我们提出了一种新的从化学键框架角度设计的ZnSO单层。该结构由O-S-Zn-O共价主链稳定，而Zn-S离域网络提供了有效的电子传导途径。第一性原理计算通过声子谱、AIMD模拟和内聚能分析证实了单层膜的动力学、热稳定性和环境稳定性。该材料具有2.69 eV的中等带隙，在带边缘有很强的轨道杂化，载流子迁移率各向异性高，电子的载流子迁移率高达1.20 × 105 cm2 V−1 s−1。光学计算表明，ZnSO单层膜在可见光区吸收光，在419 nm附近开始吸收，在较短的可见光波长处吸收更强，能够有效地利用太阳能。在AM1.5G照明下，理论上太阳能制氢效率为12.7%。而带边对准满足水分裂的热力学要求。自由能分析进一步表明，在光激发下（ΔGH = - 0.05 eV）析氢反应在能量上是有利的。这些结果表明，ZnSO单层是一种很有前途的用于光催化制氢的低维半导体，并展示了化学键引导电子设计策略在二维系统中的潜力。

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引用次数: 0

Non-orthogonal effects in the application of a multi-orbital tight-binding model to armchair carbon nanotubes 扶手椅碳纳米管多轨道紧密结合模型应用中的非正交效应

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2026-01-16 DOI: 10.1016/j.physe.2026.116471

Pin-Hung Chen , Shih-Wei Ko , Po-Han Lee , Shih-Yeh Chen

We develop a systematically parameterized non-orthogonal, multi-orbital tight-binding (TB) framework to accurately model the electronic structure of small-diameter armchair carbon nanotubes. Our approach explicitly treats the overlap matrix and curvature-induced

σ - π

hybridization within a generalized eigenvalue formulation. The key advancement lies in our benchmark-driven calibration strategy: we optimize the distance-decay parameters (

β

,

β_{overlap}

) for the Slater-Koster integrals by calibrating the distance-decay parameters

(β, β_{overlap})

against a single low-energy benchmark and validating the resulting model across multiple independent electronic properties. This single, transferable parameter set enables the model to reproduce three critical benchmarks: (i) a diameter-dependent Fermi velocity that converges to the established graphene limit, (ii) a one-dimensional van Hove singularity sequence following

E_{m} \propto m / R

with controlled small-radius deviations, and (iii) the magnitude and scaling of the tiny curvature-induced band gap. The quantitative agreement across these distinct diagnostics validates the model’s accuracy and internal consistency, establishing it as a reliable and efficient single-particle baseline for the design and interpretation of curved carbon-nanostructure devices.

我们开发了一个系统参数化的非正交、多轨道紧密结合（TB）框架来精确模拟小直径扶手型碳纳米管的电子结构。我们的方法明确地在广义特征值公式中处理重叠矩阵和曲率诱导的σ−π杂化。关键的进步在于我们的基准驱动校准策略：我们通过针对单个低能基准校准距离衰减参数（β，β重叠）来优化Slater-Koster积分的距离衰减参数（β，β重叠），并在多个独立的电子性质中验证所得模型。这个单一的、可转移的参数集使模型能够再现三个关键基准：(i)与直径相关的费米速度收敛于已建立的石墨烯极限，（ii） Em∝m/R后的一维范霍夫奇点序列，具有可控的小半径偏差，以及（iii）微小曲率引起的带隙的大小和缩放。这些不同诊断的定量一致性验证了模型的准确性和内部一致性，将其建立为设计和解释弯曲碳纳米结构器件的可靠和有效的单粒子基线。

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引用次数: 0

Platinum doped two-dimensional Janus WSSe monolayer-based biosensors for discrimination of natural DNA bases 铂掺杂二维Janus WSSe单层生物传感器用于天然DNA碱基的识别

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2026-01-13 DOI: 10.1016/j.physe.2026.116472

Noora H. Ali, Lafy F. Al-Badry

Nucleobases, essential biomolecules underpinning numerous biological processes, its identification is crucial for DNA sequencing, one of the Human Genome Project's primary objectives. Here, we use density functional theory (DFT) calculations to systematically examine the adsorption behavior and sensing characteristics of natural (A, C, G, and T) DNA bases on a Janus WSSe modified with the Pt transition metal. To characterize the structural stability, the adsorption energies and ideal nucleobase distances to the altered nanostructures have been assessed. The adsorption strength between DNA nucleobases and Pt-WSSe followed the trend A (−2.53 eV) ≥ G (−2.52 eV) > C (−2. 457eV) > T (−1.95 eV), with adsorption heights in the range of 2.092–2.066 Å. All adsorption procedures are spontaneous and have a chemisorption-natured due to negative and huge adsorption energies. A smaller band gap on the Pt-modified WSSe surface suggests that these nanostructures' conductivity is comparatively better than that of the pure system. Our results demonstrate that the Pt-WSSe monolayer, which experiences structural aberrations as a result of chemisorption, is a useful sensing platform. It is characterized by optimal sensitivity towards the nucleotides under study. Nucleobase molecule desorption recovery times from a monolayer are very long under normal circumstances, but they can be greatly reduced by annealing at a high temperature while being exposed to UV light. Therefore, a Pt-doped WSSe monolayer is expected to be a natural nucleobase sensor of the work-function type. This study makes a substantial contribution to our knowledge of possible DNA sensing platforms and their electronic properties, which will further the pursuit of customized medicine using improved DNA sequencing technology.

核碱基是支撑许多生物过程的基本生物分子，其鉴定对人类基因组计划的主要目标之一——DNA测序至关重要。在这里，我们使用密度泛函理论（DFT）计算系统地研究了天然（A， C， G和T） DNA在铂过渡金属修饰的Janus WSSe上的吸附行为和传感特性。为了表征结构的稳定性，对改变后的纳米结构的吸附能和理想核碱基距离进行了评估。DNA核碱基与Pt-WSSe之间的吸附强度遵循A (- 2.53 eV)≥G (- 2.52 eV) > C （- 2 eV）。457eV) >； T(−1.95 eV)，吸附高度在2.092 ~ 2.066 Å之间。所有的吸附过程都是自发的，并且由于负的和巨大的吸附能而具有化学吸附性质。pt修饰的WSSe表面的带隙较小，表明这些纳米结构的导电性相对优于纯体系。我们的研究结果表明，由于化学吸附而经历结构畸变的Pt-WSSe单层是一个有用的传感平台。它的特点是对所研究的核苷酸具有最佳的敏感性。在正常情况下，单分子层的核碱基分子解吸恢复时间很长，但通过高温退火同时暴露在紫外线下可以大大减少。因此，掺杂pt的WSSe单层有望成为工作函数型的天然核碱基传感器。这项研究为我们了解可能的DNA传感平台及其电子特性做出了重大贡献，这将进一步利用改进的DNA测序技术追求定制医学。

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引用次数: 0

Plasmon-induced transparency multifunctional design based on black phosphorus and graphene metamaterials 基于黑磷和石墨烯超材料的等离子体诱导透明多功能设计

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2026-01-08 DOI: 10.1016/j.physe.2025.116455

Shengyu Qu , Yuxin Fan , Shuai Cui , Sheng Fu , Yang Gao

This paper presents a theoretical design of a high-sensitivity sensor utilizing plasmonic excitation in a metamaterial structure composed of black phosphorus (BP) and graphene. This structure achieves a high refractive index sensitivity of 4.33 THz/RIU while maintaining excellent linearity, with an R² value of 0.996. Finite-Difference Time-Domain (FDTD) simulations demonstrate dual-peak high absorption of 99.72 % and 99.35 % under TE polarization, consistent with Lorentz coupling models. Due to the inherent anisotropy of BP, the TM polarization absorption is significantly lower at 2.33 %. This pronounced polarization dependence enables applications in optical switching, achieving a modulation depth (MD) as high as 97.64 % and an insertion loss (IL) of only 0.01 dB. Furthermore, the structure exhibits a group delay of 2.26 ps. Its performance shows minimal variations with incident angle and exhibits robustness against temperature fluctuations. This study provides valuable design insights for developing novel multifunctional optoelectronic devices.

本文提出了一种在由黑磷（BP）和石墨烯组成的超材料结构中利用等离子体激发的高灵敏度传感器的理论设计。该结构具有4.33 THz/RIU的高折射率灵敏度，同时保持良好的线性度，R2值为0.996。时域有限差分（FDTD）模拟表明，TE极化下的双峰高吸光率分别为99.72%和99.35%，与Lorentz耦合模型一致。由于BP固有的各向异性，TM偏振吸收明显低于2.33%。这种明显的偏振依赖性使光开关应用成为可能，实现高达97.64%的调制深度（MD）和仅0.01 dB的插入损耗（IL）。此外，该结构的群延迟为2.26 ps。其性能随入射角的变化最小，并且对温度波动具有鲁棒性。该研究为开发新型多功能光电器件提供了有价值的设计见解。

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引用次数: 0

Thickness-dependent interface effects on magnetic and magnetocaloric properties of Ta-capped TbFeCo amorphous thin films 厚度依赖界面对ta包覆TbFeCo非晶薄膜磁性和磁热学性能的影响

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2026-01-08 DOI: 10.1016/j.physe.2026.116465

Jagadish Kumar Galivarapu, Zengli Guo, Shangqian Wang, Zhonghao Han, Ke Wang

We investigate the thickness-dependent interfacial and magnetic properties of Ta/TbFeCo/Ta amorphous thin films with thicknesses ranging from 55 to 150 nm. A systematic increase in the compensation temperature (T_comp) is observed as the thickness increases across this range. Magneto-Optic Kerr Effect and anomalous Hall measurements confirm that all films are Tb-rich, consistent with ferrimagnetic behavior. DC magnetization studies reveal that the perpendicular magnetic anisotropy strengthens with increasing thickness up to ∼90 nm and subsequently saturates for films thicker than 100 nm. This evolution indicates that interfacial anisotropy dominates at lower thicknesses, whereas bulk contributions become predominant at higher thicknesses. The maximum magnetic entropy change, measured at T_comp, reaches 0.16 J kg⁻¹ K⁻¹ under an applied field of 1.5 T and increases with thickness. These results elucidate how interfacial coupling in Ta/TbFeCo/Ta heterostructures can be leveraged to tune compensation temperature, anisotropy, and magnetocaloric response in ferrimagnetic systems with antiferromagnetically coupled sublattices.

我们研究了厚度为55 ~ 150nm的Ta/TbFeCo/Ta非晶薄膜的界面和磁性能。补偿温度（Tcomp）随着厚度在此范围内的增加而系统地增加。磁光克尔效应和异常霍尔测量证实，所有薄膜都是富铽的，与铁磁行为一致。直流磁化研究表明，垂直磁各向异性随着厚度的增加而增强，厚度可达~ 90 nm，随后在厚度大于100 nm的薄膜上达到饱和。这种演化表明界面各向异性在较低厚度处占主导地位，而体积贡献在较高厚度处占主导地位。在Tcomp下测得的最大磁熵变化在1.5 T的磁场下达到0.16 J kg−1 K−1，并且随着厚度的增加而增加。这些结果阐明了如何利用Ta/TbFeCo/Ta异质结构中的界面耦合来调节具有反铁磁耦合亚晶格的铁磁系统中的补偿温度、各向异性和磁热响应。

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引用次数: 0

Quantum geometric scattering of a Dirac particle by a Berry curvature domain wall 狄拉克粒子在贝里曲率域壁上的量子几何散射

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2026-01-08 DOI: 10.1016/j.physe.2026.116468

Lassaad Mandhour , Frédéric Piéchon

We investigate the scattering of a three-dimensional massless Dirac particle through a domain wall separating two regions with identical energy spectra but distinct Berry curvature dipoles. We demonstrate that the quantum geometric mismatch induces partial reflection and transmission despite identical incident and refracted momenta. These results highlight the role of engineered quantum geometric interfaces as key tools to control Dirac particle scattering.

我们研究了一个三维无质量狄拉克粒子通过一个区壁的散射，该区壁分离了两个具有相同能谱但不同的贝里曲率偶极子的区域。我们证明了尽管入射动量和折射动量相同，量子几何不匹配仍会引起部分反射和透射。这些结果突出了工程量子几何界面作为控制狄拉克粒子散射的关键工具的作用。

引用次数: 0

Role of electron–phonon coupling in charge transport of Janus WBNX2 (X= S, Se, Te) monolayers: A first-principles analysis 电子-声子耦合在Janus WBNX2 （X= S, Se, Te）单层电荷输运中的作用：第一性原理分析

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2026-01-08 DOI: 10.1016/j.physe.2026.116466

Tuan V. Vu , Vo T.T. Vi , A.I. Kartamyshev , Huynh V. Phuc , Nguyen T. Hiep , Nguyen N. Hieu

The exploration of multifunctional two-dimensional semiconductors with superior intrinsic properties is an ongoing hot topic for advancing next-generation electronic technologies. Herein, three Janus WBN

X_{2}

(

X =

S, Se, Te) monolayers are designed and their fundamental characteristics are systematically studied through the first-principles simulations. According to the obtained cohesive energies, phonon dispersions, ab initio molecular dynamics, and elastic calculations, the WBNS

_{2}

, WBNSe

_{2}

and WBNTe

_{2}

structures are demonstrated to possess high crystal, dynamic, thermal and mechanical stabilities for experimental synthesis. The Raman spectra and vibrational properties of the WBN

X_{2}

systems are investigated to provide insights into their lattice dynamics. Electronic structure calculations reveal that the proposed WBN

X_{2}

monolayers are semiconductors with moderate bandgaps for applications in electronic and optoelectronic devices. Notably, the inclusion of spin–orbit coupling induces the spin energy splitting of the WBN

X_{2}

systems. The WBNSe

_{2}

exhibits high Rashba parameters, suggesting potential applications in the spintronic devices. Importantly, the total electron and hole mobilities of the WBN

X_{2}

materials are evaluated by considering different scattering mechanisms. Generally, the obtained carrier mobilities of the three WBNS

_{2}

, WBNSe

_{2}

and WBNTe

_{2}

configurations are quite low and govern by of electron–phonon scatterings. The finding in our work highlight the promising prospects of the Janus WBN

X_{2}

materials for future nanotechnology applications.

探索具有优异内在特性的多功能二维半导体是推进下一代电子技术的一个热门话题。本文设计了三种Janus WBNX2 （X= S, Se, Te）单层膜，并通过第一性原理模拟系统地研究了其基本特性。根据得到的内聚能、声子色散、从头算分子动力学和弹性计算，证明WBNS2、WBNSe2和WBNTe2结构具有较高的晶体稳定性、动力学稳定性、热稳定性和力学稳定性，可用于实验合成。研究了WBNX2体系的拉曼光谱和振动特性，以提供对其晶格动力学的见解。电子结构计算表明，所提出的WBNX2单层是具有中等带隙的半导体，可用于电子和光电子器件。值得注意的是，自旋-轨道耦合诱导了WBNX2体系的自旋能量分裂。WBNSe2具有较高的Rashba参数，表明其在自旋电子器件中的潜在应用。重要的是，通过考虑不同的散射机制来评估WBNX2材料的总电子和空穴迁移率。总的来说，WBNS2、WBNSe2和WBNTe2三种构型的载流子迁移率都很低，并且受电子-声子散射的影响。我们的研究结果突出了Janus WBNX2材料在未来纳米技术应用中的广阔前景。

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引用次数: 0

Exploring electrical contact properties of emerging BC2N/graphene heterobilayers though vertical electric field 利用垂直电场研究新型BC2N/石墨烯异质层的电接触特性

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2026-01-08 DOI: 10.1016/j.physe.2026.116467

Huabing Shu , Yuqing Dong , Haiying Xu

Exploring semiconductor-semimetal electrical contact behaviors is highly desirable for developing high-performance nanoelectronic devices. Here, we construct ultrathin van der Waals heterostructures by integrating novel BC₂N and graphene monolayers. Their interfacial electronic characteristics, as well as the tunable Schottky barriers and contact types, are explored deeply through first-principles calculations. The constructed BC₂N/graphene heterobilayers are verified to be energetically favorable and dynamically stable. All of them feature p-type Schottky contacts, with Schottky barrier heights that vary significantly depending on the stacking configurations. The high carrier mobilities suggested by small effective masses of carriers in the BC₂N/graphene and small tunneling resistivities of ∼10⁻⁹ Ω cm² can cater high-performance Schottky devices. More interestingly, the vertical electric field can induce a contact transformation (from p-type to an n-type Schottky contact or Schottky to Ohmic contact) and significantly increase the probability of carrier tunneling in BC₂N/graphene heterobilayers. These findings offer valuable guidance for designing high-performance, controllable Schottky nanodevices based on BC₂N/graphene heterobilayers.

探索半导体-半金属电接触行为对于开发高性能纳米电子器件是非常必要的。在这里，我们通过集成新型BC2N和石墨烯单层来构建超薄范德华异质结构。通过第一性原理计算，深入探讨了它们的界面电子特性以及可调肖特基势垒和接触类型。所构建的BC2N/石墨烯异质层具有良好的能量和动态稳定性。它们都具有p型肖特基接触，肖特基势垒高度随堆叠构型的不同而显著变化。BC2N/石墨烯中载流子的有效质量小，载流子迁移率高，隧道电阻率小，为~ 10−9 Ω cm2，可以满足高性能肖特基器件的要求。更有趣的是，垂直电场可以诱导接触转变（从p型肖特基接触到n型肖特基接触或肖特基接触到欧姆接触），并显著增加BC2N/石墨烯异质层中载流子隧穿的概率。这些发现为设计基于BC2N/石墨烯异质层的高性能可控肖特基纳米器件提供了有价值的指导。

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