Physica E-low-dimensional Systems & Nanostructures最新文献_第2页

Electronic structure and light-harvesting efficiency of Janus XSO (X = Sn, Ge) monolayers Janus XSO （X = Sn, Ge）单层膜的电子结构与光捕获效率

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

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-12-23 DOI: 10.1016/j.physe.2025.116453

Bill D. Aparicio Huacarpuma , Muhammad Irfan , Carlos A. Vilca Huayhua , Fábio L. Lopes de Mendonça , Carlos M.O. Bastos , Alexandre C. Dias , Luiz A. Ribeiro Junior

The urgent global demand for clean and efficient energy has intensified the search for novel low-dimensional materials with photovoltaic potential. Two-dimensional (2D) materials, particularly Janus materials, are emerging as promising candidates for solar cell applications owing to their electronic properties. However, the literature lacks studies that analyze the impact of excitons on their optical properties and power conversion efficiency (PCE) for such devices. In this work, we perform a comprehensive first-principles investigation of the structural, thermodynamic, electronic, and optical properties of 2D Janus XSO (

X =

Sn, Ge) monolayers, analyzing the impact of excitonic effects on photovoltaic devices. Both systems are identified as direct-gap semiconductors, with band gaps of 0.86 eV and 0.59 eV at the PBE level, increasing to 1.74 eV and 1.52 eV within the HSE06 functional, respectively. Their optical response, evaluated through a Wannier basis tight-binding Hamiltonian combined with the Bethe–Salpeter equation, reveals pronounced excitonic effects, with binding energies of 315 meV for SnSO and 256 meV for GeSO. The photovoltaic performance, assessed via the Shockley–Queisser limit, yields theoretical power conversion efficiencies of up to 32.46 %. These results demonstrate that 2D Janus SnSO and GeSO monolayers are promising candidates for next-generation solar energy technologies, combining suitable band gaps with intense light–matter interactions.

全球对清洁和高效能源的迫切需求，加强了对具有光伏潜力的新型低维材料的研究。二维（2D）材料，特别是Janus材料，由于其电子特性，正在成为太阳能电池应用的有希望的候选者。然而，文献中缺乏分析激子对此类器件光学性质和功率转换效率（PCE）影响的研究。在这项工作中，我们对二维Janus XSO （X= Sn, Ge）单层的结构、热力学、电子和光学性质进行了全面的第一性原理研究，分析了激子效应对光伏器件的影响。这两种系统都被确定为直接隙半导体，在PBE水平上的带隙分别为0.86 eV和0.59 eV，在HSE06功能范围内分别增加到1.74 eV和1.52 eV。通过结合Bethe-Salpeter方程的万尼尔基紧密结合哈密顿量来评估它们的光学响应，揭示了明显的激子效应，SnSO的结合能为315 meV， GeSO的结合能为256 meV。光伏性能，通过Shockley-Queisser极限评估，产生高达32.46%的理论功率转换效率。这些结果表明，2D Janus SnSO和GeSO单层膜结合了合适的带隙和强烈的光-物质相互作用，是下一代太阳能技术的有希望的候选者。

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引用次数: 0

Structural and electronic properties, quantum capacitance of Pt-adsorbed Zr2CT2 (T = O, S, Se, F, Cl, Br, I) as supercapacitor electrode materials: First-principle predictions pt吸附Zr2CT2 （T = O， S, Se， F, Cl, Br， I）作为超级电容器电极材料的结构和电子性质、量子电容：第一性原理预测

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

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-12-22 DOI: 10.1016/j.physe.2025.116452

Peng-Fei Liu , Xiao-Hong Li , Rui-Zhou Zhang , Hong-Ling Cui

The electronic properties and quantum capacitance of Pt-adsorbed Zr₂CT₂ (T = O, S, Se, F, Cl, Br, I) are explored by density functional theory (DFT). The most stable adsorption configurations are confirmed for all systems. Compared to pristine Zr₂CO₂, Pt adsorption causes the increase of band gap. Pt-Zr₂CO₂ exhibits an indirect bandgap semiconductor of 1.36 eV, while other systems show metallic behavior. Pt donates electrons to substrate material for Pt-Zr₂CO₂ and gains electrons from the substrate for other systems, especially Pt atom in Pt-Zr₂CF₂ gains the most electrons (0.61e). Pt-Zr₂CT₂ with group VII elements are anode materials in whole voltage, with the maximum surface storage charge (Q) at negative bias ranging from 69.58 to 93.05 μC/cm² at aqueous system. Pt-Zr₂CT₂ (T = O, S, Se) are cathode materials in ionic/organic system. Pt-Zr₂CT₂ with mixed terminations are all anode materials in whole voltage.

利用密度泛函理论（DFT）研究了pt吸附Zr2CT2 （T = O， S, Se， F, Cl, Br， I）的电子性质和量子电容。确定了所有体系的最稳定吸附构型。与原始Zr2CO2相比，Pt吸附导致带隙增大。Pt-Zr2CO2表现出1.36 eV的间接带隙半导体，而其他体系表现出金属行为。在Pt- zr2co2体系中，Pt原子向衬底材料提供电子，在其他体系中，Pt原子从衬底获得电子，特别是Pt- zr2cf2中的Pt原子获得电子最多（0.61e）。含VII族元素的Pt-Zr2CT2是全电压下的正极材料，在水溶液体系中负偏压下的最大表面存储电荷Q值在69.58 ~ 93.05 μC/cm2之间。Pt-Zr2CT2 （T = O， S, Se）是离子/有机体系中的正极材料。混合端子Pt-Zr2CT2在全电压下均为正极材料。

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引用次数: 0

First-principles investigation of vacancy and doping effects on the magnetic and electronic properties of monolayer β-MoSi2N4 空位和掺杂对单层β-MoSi2N4磁性和电子性能影响的第一性原理研究

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

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-12-22 DOI: 10.1016/j.physe.2025.116447

Yi Peng , Fangyuan Li , Qianqian Zhu , Juexian Cao

This study comprehensively examines how point defects (vacancies and substitutional doping) affect the magnetic, and electronic characteristics of β-MoSi₂N₄ monolayers using first-principles calculations. The analysis reveals that β-MoSi₂N₄ monolayers with vacancy defects V_Mo or V_N3Si display non-magnetic behavior, while V_N1, V_N2, V_NSi3, and V_Si introduce magnetic properties, with the magnetic moments primarily stemming from nearby atoms. Furthermore, the presence of these vacancies results in various electrical behaviors, categorizing them as semiconductors (V_Mo), metals (V_N3Si), magnetic semiconductors (V_N1), magnetic metals (V_NSi3), and half-metals (V_N2 and V_Si). In terms of substitutional doping, the incorporation of 3d transition metal atoms (TMs) at the silicon (Si) sites of β-MoSi₂N₄ monolayers generally induces magnetic characteristics, with notable exceptions for Sc, Ti, and Zn. The magnetic moments associated with TM impurities from V to Cu are calculated to be 1, 2, 3, 4, 3, 2, and 0.98 μ_B, respectively. Remarkably, the systems doped with V, Mn, and Cu attain 100 % spin polarization and exhibit distinctive half-metallic characteristics. These findings highlight the potential to leverage point defects to modulate the properties of monolayer β-MoSi₂N₄, with implications for developing advanced spintronic devices.

本研究利用第一性原理计算全面考察了点缺陷（空位和取代掺杂）如何影响β-MoSi2N4单层的磁性和电子特性。分析表明，具有空位缺陷VMo或VN3Si的β-MoSi2N4单层具有非磁性，而VN1、VN2、VNSi3和VSi则具有磁性，其磁矩主要来源于附近的原子。此外，这些空位的存在导致各种电学行为，将它们分类为半导体（VMo），金属（VN3Si），磁性半导体（VN1），磁性金属（VNSi3）和半金属（VN2和VSi）。在取代掺杂方面，在β-MoSi2N4单层的硅（Si）位置加入三维过渡金属原子（TMs）通常会诱导磁性，但Sc， Ti和Zn明显例外。计算出从V到Cu的TM杂质的磁矩分别为1、2、3、4、3、2和0.98 μB。值得注意的是，掺杂V、Mn和Cu的体系实现了100%的自旋极化，并表现出明显的半金属特性。这些发现突出了利用点缺陷来调节单层β-MoSi2N4性质的潜力，对开发先进的自旋电子器件具有重要意义。

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引用次数: 0

Investigation of defect states, free volume, and interphase interactions in β-Ga2O3/CNT polymer nanocomposites β-Ga2O3/CNT聚合物纳米复合材料的缺陷态、自由体积和界面相互作用研究

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

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-12-20 DOI: 10.1016/j.physe.2025.116450

S.A. Ahmadova , Samir F. Samadov , G.B. Ibragimov , I.I. Vinogradov , A.A. Sidorin , D.M. Mirzayeva , B. Mauyey , S. Sakhabayeva , P. Th Le , Matlab N. Mirzayev

Breakthrough innovations continue in the field of developing and studying new-generation materials with superior optical and mechanical properties. In this research, we investigated the defect characteristics, as well as the modification of the local bonding environment and interphase interactions, in a nanocomposite material formed by incorporating β-Ga₂O₃ and carbon nanotubes (CNTs) into a polyvinylidene fluoride (PVDF) matrix using positron annihilation lifetime spectroscopy (PALS) and Raman spectroscopy. Raman studies show that the D and G bands, which are indicators of the structural quality of carbon nanotubes, exhibit weak additional vibrational modes that can be associated with distortions of the β-Ga₂O₃ lattice and modifications of the local Ga–O coordination environment, rather than with the ideal crystalline structure. The observed peak shifts and intensity changes indicate a transition of the interphase interaction into an amorphous state, accompanied by the formation of internal structural stress and defect centers. With increasing β-Ga₂O₃ concentration in the composite material, the decrease in the ID/IG ratio reveals the formation of chemical bonds that strengthen the oxide layer on the surface of the carbon nanotubes. PALS analysis results clearly demonstrated that the type and size of defects strongly depend on the ratio of Ga₂O₃ to carbon nanotubes in the composite. In pure β-Ga₂O₃ structures, medium-sized vacancy clusters (τ₂ = 369 ps) are present, while in carbon nanotubes (τ₂ = 685 ps), and in the composite samples based on them, the τ₂ component increases up to 853 ps. Analysis based on the two-state trapping model showed that the changes in the τb, kd, and τ₂ – τb parameters indicate the occurrence of porosity and defect clustering processes in the composite structure depending on the CNT and β-Ga₂O₃ ratios. The obtained results suggest that new polymer-based composite materials with highly porous structures can serve as fundamental elements in sensor technology, optoelectronic devices, and radiation-resistant equipment.

在开发和研究具有卓越光学和机械性能的新一代材料领域，突破性创新不断涌现。在这项研究中，我们利用正电子湮灭寿命光谱（PALS）和拉曼光谱研究了在聚偏氟乙烯（PVDF）基体中加入β-Ga2O3和碳纳米管（CNTs）形成的纳米复合材料的缺陷特征，以及局部键合环境和间相相互作用的改变。拉曼研究表明，作为碳纳米管结构质量指标的D带和G带表现出微弱的附加振动模式，这可能与β-Ga2O3晶格的畸变和局部Ga-O配位环境的改变有关，而不是与理想的晶体结构有关。观察到的峰移和强度变化表明相间相互作用转变为非晶态，并伴随着内部结构应力和缺陷中心的形成。随着复合材料中β-Ga2O3浓度的增加，ID/IG比值的降低表明碳纳米管表面形成了化学键，强化了氧化层。PALS分析结果清楚地表明，缺陷的类型和尺寸与复合材料中Ga2O3与碳纳米管的比例密切相关。在纯β-Ga2O3结构中，存在中等空位团簇（τ2 = 369 ps），而在碳纳米管（τ2 = 685 ps）中，基于它们的复合材料样品中，τ2组分增加到853 ps。基于双态俘获模型的分析表明，τb、kd和τ2 - τb参数的变化表明复合材料结构中存在孔隙和缺陷团簇过程，这取决于碳纳米管和β-Ga2O3的比例。研究结果表明，具有高多孔结构的新型聚合物基复合材料可以作为传感器技术、光电器件和抗辐射设备的基础元件。

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引用次数: 0

Spin-dependent transport in long semiconductor heterostructures with Rashba effect: A Green’s function approach 具有Rashba效应的长半导体异质结构中自旋相关输运：格林函数方法

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

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-12-18 DOI: 10.1016/j.physe.2025.116451

Luna R.N. Oliveira , Cleber F.N. Marchiori , Carlos Moyses Araujo , Marcos G.E. da Luz

The Rashba effect is a manifestation of spin–orbit coupling in systems with structural inversion asymmetry, resulting in a spin-dependent splitting of energy bands in low-dimensional systems. This gives rise to diverse spin-dependent phenomena in semiconductor heterostructures, offering significant potential for spintronic applications. However, a comprehensive theoretical characterization remains incomplete, since most existing approaches are restricted to relatively small structures. In this work, we combine the well-established eight-band Kane model and envelope-function formalism with a recently developed Green’s function approach. The framework allows to obtain analytical expressions for the spin-dependent coherent transport in semiconductor heterostructures with an arbitrary number

N

of cells exhibiting the Rashba effect. In addition, we propose guidelines for enhancing spin polarization and spin-miniband separation in extended semiconductor heterostructures by tuning structural inversion asymmetry. Furthermore, we find that as a geometric parameter is varied, the spin-splitting dynamics present the quantum avoided-crossing behavior. We finally show that, for suitably designed heterostructures, the polarization bands can exhibit step-like (rectangular-wave) profiles. Although our examples focus on GaAs/In-based systems, the results are expected to hold for other semiconductor materials as well.

Rashba效应是结构反转不对称系统中自旋-轨道耦合的一种表现，导致低维系统中能带的自旋依赖分裂。这在半导体异质结构中产生了不同的自旋依赖现象，为自旋电子的应用提供了巨大的潜力。然而，一个全面的理论表征仍然不完整，因为大多数现有的方法仅限于相对较小的结构。在这项工作中，我们将完善的八波段凯恩模型和包络函数形式主义与最近开发的格林函数方法相结合。该框架允许获得半导体异质结构中具有任意N个显示Rashba效应的细胞的自旋相关相干输运的解析表达式。此外，我们还提出了通过调整结构反转不对称来增强扩展半导体异质结构中自旋极化和自旋微带分离的指导方针。此外，我们发现随着几何参数的变化，自旋分裂动力学表现出量子避交行为。我们最后证明，在适当设计的异质结构下，极化带可以呈现阶梯状（矩形波）轮廓。虽然我们的例子集中在基于GaAs/ in的系统上，但预计结果也适用于其他半导体材料。

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引用次数: 0

Ballistic transport and thermoelectric effect in gated phosphorene superlattices including Fibonacci-type aperiodicity 包含斐波那契型非周期性的门控磷烯超晶格中的弹道输运和热电效应

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

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-12-17 DOI: 10.1016/j.physe.2025.116449

E.J. Guzmán , O. Oubram , O. Navarro , I. Rodríguez-Vargas

We theoretically study the thermoelectric effect in phosphorene nano-sheet when the ballistic transport is modulated by gated superlattices. The gating profile consists of electrostatic barriers arranged in periodic and aperiodic Fibonacci-type sequences along the armchair direction of phosphorene. We have calculated the transmission probability and conductance by using the transfer matrix method and Landauer-Büttiker formalism, respectively. We find that the transmission miniband structure of periodic superlattices is greatly fragmented and reduced by introduction of Fibonacci-type aperiodicity. Moreover, the conductance of Fibonacci-type supelattices shows a more pronounced oscillatory trend in contrast to periodic superlattices. Such significant changes in the conductance result in enhanced thermoelectric properties at low temperatures. We find peaks of Seebeck coefficient (

S

) in orders of

0.1 - 0.35

mV/K, with the highest peaks observed in aperiodic superlattices. Also, we obtain high values of figure of merit (

Z T

) in the range of

0.5 - 3

and

2 - 10

for the periodic and aperiodic superlattices, respectively. Furthermore, we find extreme values of

S

(

> 1

mV/K) and

Z T

(

> 10

) at energies very close to the bandgap in both (valence and conduction) bands. By analyzing the ratio of thermal and electronic conductances, we can identify the regions with optimized thermoelectric response. At 300 K, the thermoelectric response is considerably reduced (

Z T \approx 0.12

) due to the thermal contribution of phonons. Our findings indicate that gated phosphorene superlattices could be the basis for high conversion efficiency thermoelectric devices.

从理论上研究了用门控超晶格调制磷烯纳米片的弹道输运时的热电效应。门控轮廓由沿磷烯扶手椅方向按周期性和非周期性斐波那契型顺序排列的静电屏障组成。我们分别用传递矩阵法和landauer - b ttiker公式计算了传输概率和电导。我们发现周期超晶格的传输小带结构在引入斐波那契型非周期后大大破碎和减少。此外，与周期超晶格相比，斐波那契型超晶格的电导表现出更明显的振荡趋势。这种显著的电导变化导致了低温下热电性能的增强。我们发现塞贝克系数(S)的峰值在0.1 ~ 0.35 mV/K数量级，在非周期超晶格中观察到最高峰。此外，我们还获得了周期和非周期超晶格的高品质图（ZT）值，分别在0.5−3和2−10范围内。此外，我们发现S （>1 mV/K）和ZT （>10）在两个（价带和导带）带的能量非常接近带隙的极值。通过分析热导率和电导率的比值，可以确定热电响应最优的区域。在300 K时，由于声子的热贡献，热电响应显著降低（ZT≈0.12）。我们的研究结果表明，门控磷烯超晶格可以成为高转换效率热电器件的基础。

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引用次数: 0

Study of linear and nonlinear absorption and refractive index changes in multilayered spherical quantum dots for various excited states 不同激发态下多层球形量子点的线性和非线性吸收及折射率变化研究

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

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-12-17 DOI: 10.1016/j.physe.2025.116445

A. Fakkahi , Frankbelson dos S. Azevedo , H. Azmi , M. Jaouane , J. El-Hamouchi , A. Sali , A. Ed-Dahmouny , K. El-Bakkari , R. Arraoui , A. Mazouz , M. Jaafar

This study investigates the linear and nonlinear optical properties of multilayered spherical quantum dots by focusing on electronic transitions between the

s \to p

,

p \to d

, and

d \to f

states. Using the Finite Element Method (FEM) within the Effective Mass Approximation (EMA), we calculate the linear, third-order nonlinear, and total optical absorption coefficients, as well as the corresponding changes in the refractive index. Our results reveal distinct spectral features associated with each type of transition, highlighting the influence of quantum confinement on the absorption and refractive index behavior. In particular, we find that the nonlinear optical response becomes increasingly significant for higher excited-state transitions, where the third-order nonlinear absorption may surpass the linear contribution in the vicinity of resonance. This behavior is observed across multiple excitation pathways, indicating that the dominance of nonlinear effects may be a general feature associated with transitions involving larger spatial extension of the electronic wavefunctions. The interplay between these transitions governs the overall optical response of the quantum dots, providing insight into their potential applications in optoelectronic and nanophotonic devices. These results suggest that multilayered spherical quantum dots can be engineered to selectively enhance nonlinear optical processes, making them promising candidates for the development of tunable, intensity-dependent photonic components.

本文通过研究s→p、p→d和d→f态之间的电子跃迁，研究了多层球形量子点的线性和非线性光学性质。利用有效质量近似（EMA）中的有限单元法（FEM），我们计算了线性、三阶非线性和全光吸收系数，以及相应的折射率变化。我们的研究结果揭示了与每种跃迁类型相关的不同光谱特征，突出了量子限制对吸收和折射率行为的影响。特别是，我们发现非线性光学响应在高激发态跃迁中变得越来越重要，其中三阶非线性吸收可能超过共振附近的线性贡献。这种行为在多个激发途径中都可以观察到，这表明非线性效应的主导地位可能是与涉及电子波函数更大空间扩展的跃迁相关的一般特征。这些跃迁之间的相互作用决定了量子点的整体光学响应，为其在光电和纳米光子器件中的潜在应用提供了见解。这些结果表明，多层球形量子点可以被设计成选择性地增强非线性光学过程，使它们成为开发可调谐的、强度依赖的光子元件的有希望的候选者。

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引用次数: 0

Optically controlled high-performance terahertz modulator enabled by GeSe2/Si heterojunctions 由GeSe2/Si异质结实现的光控高性能太赫兹调制器

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

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-12-15 DOI: 10.1016/j.physe.2025.116448

Tong Lv , Qifubo Geng , Xunjun He , Mingze Zhang , Sergey Maksimenko

In this study, we fabricated a broadband terahertz (THz) modulator based on an optically controlled GeSe₂/Si heterojunction via magnetron sputtering and vacuum selenization. The structural and morphological properties of the fabricated GeSe2 film were characterized using XRD, Raman, SEM, and AFM. Under 532 nm laser excitation, the device exhibited a modulation depth more seven times higher than that of bare silicon. At a pump density of 1500 mW/cm², effective modulation was achieved over a broad bandwidth of 0.2–1 THz, with a maximum modulation depth of ∼60 % at 1 THz. Systematic analysis revealed that the enhanced modulation performance originates from efficient separation and accumulation of photogenerated carriers at the heterojunction interface. Therefore, this study not only provides fundamental insights into the optoelectronic dynamics of GeSe₂-based heterostructures, but also supports their potential for application in advanced THz devices, including modulators, filters, and polarizers.

在这项研究中，我们利用磁控溅射和真空硒化制备了一个基于光控GeSe2/Si异质结的宽带太赫兹（THz）调制器。采用XRD、Raman、SEM和AFM对制备的GeSe2薄膜的结构和形貌进行了表征。在532 nm的激光激发下，器件的调制深度是裸硅的7倍以上。在1500 mW/cm2的泵浦密度下，在0.2-1太赫兹的宽带宽上实现了有效调制，在1太赫兹的最大调制深度为~ 60%。系统分析表明，调制性能的增强源于光生载流子在异质结界面上的有效分离和积累。因此，这项研究不仅为基于gese2的异质结构的光电动力学提供了基本的见解，而且还支持了它们在先进太赫兹器件（包括调制器、滤波器和偏振器）中的应用潜力。

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引用次数: 0

Enhanced dipole moment and absorption spectrum in CdSe nanoboomerang under external electric field 外加电场作用下CdSe纳米回飞镖的偶极矩和吸收光谱增强

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

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-12-12 DOI: 10.1016/j.physe.2025.116443

E.A. Vardanyan , G.A. Mantashian , N. Zeiri , P.A. Mantashyan , S. Thomas , D.B. Hayrapetyan

Boomerang-shaped semiconductor quantum nanostructures, also referred to as nanoboomerangs, offer unique optical and electronic properties due to their asymmetrical geometry, which enhances the spatial separation of charge carriers. This study investigates the influence of external electric fields on the excitonic states, dipole moments, and absorption spectra of these structures. Using the finite element method, we solve the Schrödinger equation to obtain the energy spectra and wave functions, which are then applied in a variational approach to model excitonic properties. The results reveal that the application of an electric field induces significant redshifts in the absorption spectrum due to the Stark effect, alongside variations in oscillator strengths. Strong overlap between wave functions of the same parity results in enhanced transitions, while mixed-parity transitions are amplified by the field-induced redistribution of charge carrier probability densities. The calculated dipole moments demonstrate field-dependent saturation behavior, reaching values as high as 725 Debye, attributable to the unique geometry of the boomerang-shaped nanostructures.

回旋镖形状的半导体量子纳米结构，也被称为纳米回旋镖，由于其不对称的几何形状，提供了独特的光学和电子特性，从而增强了电荷载流子的空间分离。本文研究了外加电场对这些结构的激子态、偶极矩和吸收光谱的影响。利用有限元方法，我们求解Schrödinger方程，得到能量谱和波函数，然后用变分方法来模拟激子性质。结果表明，电场的应用在吸收光谱中引起明显的红移，这是由于斯塔克效应，以及振荡器强度的变化。相同宇称的波函数之间的强重叠导致跃迁增强，而混合宇称跃迁被场诱导的载流子概率密度的重新分布放大。计算得到的偶极矩显示出与场相关的饱和行为，达到高达725 Debye的值，这归因于回旋镖形纳米结构的独特几何形状。

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引用次数: 0

Optoelectronic applications of hexadecafluoro zinc phthalocyanine (ZnPcF16) thin films: structural, morphological, and optical characteristics 十六氟酞菁锌（ZnPcF16）薄膜的光电应用：结构、形态和光学特性

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

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-12-10 DOI: 10.1016/j.physe.2025.116446

A.M. Hassanien

The structural, morphological, and optical spectroscopic properties of hexadecafluoro zinc phthalocyanine (ZnPcF16) are promising investigations that can be useful in optoelectronic applications. The nature of the crystallographic structure and morphology characteristics were explored by field emission scanning electron microscopy (FESEM), and X-ray diffraction (XRD) investigations. To determine some crucial optical properties of the ZnPcF16 dye in solution, such as absorption peaks position, photoluminescence emission peaks position, oscillator strengths (

f

) and electric dipole strength (

q^{2}

), spectrum behavior of the absorbance, fluorescent properties, and molar absorption coefficient spectra of ZnPcF16 in Dimethyl Sulfoxide (DMSO) were examined. Absorbance spectra, transmittance, reflectance, and photoluminescence (PL) of ZnPcF16 thin films before and after annealing at 373 K & 473 K in an air ambient for 2 h were used to deduce the optical band transitions, emission peaks position, and dispersion behaviour. This study demonstrates that the ZnPcF16 organic compound is characterized by good thermal stability, appropriate optical band gap, and dielectric properties, which offer potential uses as an active photonic organic material and should be properly addressed in the device design of optoelectronic technological devices.

十六氟锌酞菁（ZnPcF16）的结构、形态和光谱学性质在光电子领域具有重要的应用前景。通过场发射扫描电镜（FESEM）和x射线衍射（XRD）研究了晶体结构的性质和形貌特征。为了确定ZnPcF16染料在溶液中的吸收峰位置、光致发光发射峰位置、振荡器强度(f)和电偶极子强度（q2）等关键光学性质，研究了ZnPcF16在二甲亚砜（DMSO）中的吸光度、荧光性质和摩尔吸收系数光谱的光谱行为。利用ZnPcF16薄膜在373 K和473 K空气环境中退火2 h前后的吸光度光谱、透射率、反射率和光致发光（PL）来推断其光带跃迁、发射峰位置和色散行为。本研究表明，ZnPcF16有机化合物具有良好的热稳定性、合适的光学带隙和介电性能，作为有源光子有机材料具有潜在的应用前景，应在光电技术器件的器件设计中予以适当的解决。

{"title":"Optoelectronic applications of hexadecafluoro zinc phthalocyanine (ZnPcF16) thin films: structural, morphological, and optical characteristics","authors":"A.M. Hassanien","doi":"10.1016/j.physe.2025.116446","DOIUrl":"10.1016/j.physe.2025.116446","url":null,"abstract":"<div><div>The structural, morphological, and optical spectroscopic properties of hexadecafluoro zinc phthalocyanine <strong>(ZnPcF16)</strong> are promising investigations that can be useful in optoelectronic applications. The nature of the crystallographic structure and morphology characteristics were explored by field emission scanning electron microscopy (FESEM), and X-ray diffraction (XRD) investigations. To determine some crucial optical properties of the <strong>ZnPcF16</strong> dye in solution, such as absorption peaks position, photoluminescence emission peaks position, oscillator strengths (<span><math><mrow><mi>f</mi></mrow></math></span>) and electric dipole strength (<span><math><mrow><msup><mi>q</mi><mn>2</mn></msup></mrow></math></span>), spectrum behavior of the absorbance, fluorescent properties, and molar absorption coefficient spectra of <strong>ZnPcF16</strong> in Dimethyl Sulfoxide (DMSO) were examined. Absorbance spectra, transmittance, reflectance, and photoluminescence (PL) of <strong>ZnPcF16</strong> thin films before and after annealing at 373 K & 473 K in an air ambient for 2 h were used to deduce the optical band transitions, emission peaks position, and dispersion behaviour. This study demonstrates that the <strong>ZnPcF16</strong> organic compound is characterized by good thermal stability, appropriate optical band gap, and dielectric properties, which offer potential uses as an active photonic organic material and should be properly addressed in the device design of optoelectronic technological devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116446"},"PeriodicalIF":2.9,"publicationDate":"2025-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145787221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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