Materials Today Quantum最新文献

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Tailoring electronic, optical, and reactive properties of Br- and F-doped graphene nanoflakes: A DFT-based study Br和f掺杂石墨烯纳米片的电子、光学和反应性质：基于dft的研究

Materials Today Quantum

Pub Date : 2025-09-01 Epub Date: 2025-07-30 DOI: 10.1016/j.mtquan.2025.100048

Mohammed A. Khammat , Alaa M. Khudhair , Noora B. Shwayyea

The present study utilizes density functional theory (DFT) to methodically examine the geometric, electrical, and chemical characteristics of both pure and halogen doped graphene nanoflakes (GNFs). Geometric optimization indicates that the incorporation of bromine and fluorine atoms results in significant lattice distortions, elevated dipole moments, and heightened surface polarity, especially in multi-doped systems. A significant discovery is the adjustable modulation of the electronic band gap: pristine GNFs exhibit a broad band gap of 4.172 eV, whereas halogen doping substantially reduces this value resulting in 1.548 eV for BrF-GNFs, 1.580 eV for 2Br-GNFs, 1.676 eV for 2F-GNFs, 1.426 eV for Br₂F₂-GNFs, and as low as 1.194 eV for Br₃F₃-GNFs. This decrease is ascribed to the concentration of frontier molecular orbitals at dopant locations and the formation of mid-gap electronic states. Doping induces substantial alterations in the Fermi level and considerable enhancements in work function, reaching values as high as 4.364 eV in Br₂F₂-GNFs, which is beneficial for device applications. Chemical reactivity indices demonstrate that doped GNFs possess enhanced electrophilicity, softness, and a heightened tendency for electron transfer relative to virgin GNFs. These findings together indicate that halogen doping is a viable method for modifying the band gap and chemical reactivity of graphene nanoflakes, hence expanding their use in nanoelectronics, optoelectronics catalysis, and sensing technologies.

本研究利用密度泛函理论（DFT）系统地研究了纯石墨烯纳米片和掺杂卤素石墨烯纳米片（GNFs）的几何、电学和化学特性。几何优化表明，溴和氟原子的掺入导致显著的晶格畸变、偶极矩升高和表面极性升高，特别是在多掺杂体系中。一个重要的发现是电子带隙的可调调制：原始gnf的带隙为4.172 eV，而卤素掺杂大大降低了这个值，brf - gnf的带隙为1.548 eV， 2br - gnf的带隙为1.580 eV， 2f - gnf的带隙为1.676 eV， br2f2 - gnf的带隙为1.426 eV， br3f3 - gnf的带隙低至1.194 eV。这种减少是由于掺杂位置前沿分子轨道的集中和中隙电子态的形成。掺杂导致了费米能级的显著改变和功函数的显著增强，在Br2F2-GNFs中达到高达4.364 eV的值，这有利于器件应用。化学反应性指标表明，与未掺杂的GNFs相比，掺杂的GNFs具有更强的亲电性、柔软性和更强的电子转移倾向。这些发现共同表明，卤素掺杂是一种可行的方法来修饰石墨烯纳米片的带隙和化学反应性，从而扩大其在纳米电子学，光电子催化和传感技术中的应用。

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引用次数: 0

Optimizing lossy state preparation for quantum sensing using Hamiltonian engineering 利用哈密顿工程优化量子传感的有损态制备

Materials Today Quantum

Pub Date : 2025-09-01 Epub Date: 2025-07-26 DOI: 10.1016/j.mtquan.2025.100046

Bharath Hebbe Madhusudhana

One of the most prominent platforms for demonstrating quantum sensing below the standard quantum limit is the spinor Bose–Einstein condensate. While a quantum advantage using several tens of thousands of atoms has been demonstrated in this platform, it faces an important challenge: atom loss. Atom loss is a Markovian error process modeled by Lindblad jump operators, and a no-go theorem, which we also show here, states that the loss of atoms in all spin components reduces the quantum advantage to a constant factor. Here, we show that this no-go theorem can be circumvented if we constrain atom losses to a single spin component. Moreover, we show that in this case, the maximum quantum Fisher information with

N

atoms scales as

N^{3 / 2}

, establishing that a scalable quantum advantage can be achieved despite atom loss. Although Lindblad jump operators are generally non-Hermitian and non-invertible, we use their Moore–Penrose inverse to develop a framework for constructing several states with this scaling of Fisher information in the presence of losses. We use Hamiltonian engineering with realistic Hamiltonians to develop experimental protocols for preparing these states. Finally, we discuss possible experimental techniques to constrain the losses to a single spin mode.

在标准量子极限下演示量子传感的最突出的平台之一是自旋子玻色-爱因斯坦凝聚。虽然在这个平台上已经证明了使用数万个原子的量子优势，但它面临着一个重要的挑战：原子损失。原子损失是一个由Lindblad跳跃算子模拟的马尔可夫误差过程，我们在这里也展示了一个不去定理，它表明所有自旋组分中的原子损失将量子优势降低到一个常数因子。在这里，我们证明，如果我们将原子损失限制为单个自旋分量，则可以绕过这个不去定理。此外，我们表明，在这种情况下，具有N个原子的最大量子Fisher信息的尺度为N3/2，这表明尽管原子损失，也可以实现可扩展的量子优势。尽管Lindblad跳跃算子通常是非厄米的和不可逆转的，但我们使用它们的Moore-Penrose逆来开发一个框架，用于在存在损失的情况下使用这种Fisher信息的缩放来构建几个状态。我们使用哈密顿工程和现实的哈密顿量来开发准备这些状态的实验协议。最后，我们讨论了将损耗限制在单一自旋模式的可能实验技术。

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引用次数: 0

Improved thermoelectric performance in Cr-doped two-dimensional Bi2Te3 改进了cr掺杂二维Bi2Te3的热电性能

Materials Today Quantum

Pub Date : 2025-09-01 Epub Date: 2025-08-26 DOI: 10.1016/j.mtquan.2025.100051

Jun Beom Park, Rijan Karkee, Michael Thompson Pettes

Thermoelectric materials with high electrical conductivity and low thermal conductivity (e.g., Bi₂Te₃) can efficiently convert waste heat into electricity. However, despite favorable theoretical predictions, individual Bi₂Te₃ nanostructures such as two-dimensional (2D) nanoplates tend to underperform bulk Bi₂Te₃. We report a novel surface doping technique to synthesize highly n-type Bi₂Te₃ nanoplates using an external Cr coating followed by a thermal annealing process in a reducing atmosphere, as well as the mechanism by which this surface coating – only a few atoms or less in thickness – can observably impact the thermoelectric performance of 2D Bi₂Te₃. The Cr atoms act as n-type carrier donors by directly incorporating into the Bi₂Te₃ structure during thermal annealing, enhancing electrical conductivity by ∼ 70 % while increasing thermal conductivity by only ∼ 5 % at room temperature. Compared to the uncoated Bi₂Te₃ nanoplate, the Cr-doped Bi₂Te₃ nanoplate exhibits a doubled thermoelectric figure of merit (zT), which is still relatively low. Raman spectroscopy and chemical potential simulations further confirm that Cr atoms are incorporated into the Bi₂Te₃ structure.

具有高导电性和低导热性的热电材料（如Bi2Te3）可以有效地将废热转化为电能。然而，尽管有良好的理论预测，单个的Bi2Te3纳米结构，如二维（2D）纳米板，往往表现不如块体Bi2Te3。我们报道了一种新的表面掺杂技术，利用外部Cr涂层，然后在还原气氛中进行热退火工艺，合成高n型Bi2Te3纳米板，以及这种表面涂层-只有几个原子或更少的厚度-可以明显影响二维Bi2Te3热电性能的机制。Cr原子作为n型载流子供体，在热退火过程中直接结合到Bi2Te3结构中，在室温下，电导率提高了~ 70 %，而导热率仅提高了~ 5 %。与未涂覆的Bi2Te3纳米板相比，掺铬的Bi2Te3纳米板表现出两倍的热电优值（zT），但仍然相对较低。拉曼光谱和化学势模拟进一步证实了Cr原子被纳入到Bi2Te3结构中。

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引用次数: 0

Investigation of structural and external parameters affecting the efficiency of quantum dot solar cells: A modified detailed-balance model study 影响量子点太阳能电池效率的结构和外部参数研究：一种改进的详细平衡模型研究

Materials Today Quantum

Pub Date : 2025-09-01 Epub Date: 2025-07-22 DOI: 10.1016/j.mtquan.2025.100047

Fatih Koc , Carlos A. Duque , Mehmet Sahin

In this study, the power conversion efficiency (PCE) of InP/GaAs/GaSb quantum dot solar cell (QDSC) with type II confinement regime is investigated depending on different structural parameters such as, core radius, spacer layer, and outer shell thickness using both original detailed balance model (ODBM) developed by Shockley and Queisser, and modified detailed balance model (MDBM). Moreover, the effect of external parameters such as temperature and hydrostatic pressure on the PCE is also investigated, and the possible physical reasons are discussed in detail and comparatively. The results show that the MDBM can better reveal the critical effects of the structural parameters, i.e., the size and material properties and the confinement regime on the PCE. A significant result related to this shows that the PCE of the InP/GaAs/GaSb QDSC model can be optimized by adjusting the spacer material thickness to maintain the effective energy gap at different fixed values. At the same time, it is seen that the MDBM is also more successful in determining the effects of external parameters on the PCE. This study develops a novel method of determining the best device parameters by thoroughly investigating the impact of structural and external parameters on the PCE of QDSCs.

本文采用Shockley和Queisser提出的原始详细平衡模型（ODBM）和改进的详细平衡模型（MDBM），研究了II型约束条件下InP/GaAs/GaSb量子点太阳能电池（QDSC）的功率转换效率（PCE）随芯半径、间隔层和外壳厚度等不同结构参数的变化。此外，还研究了温度和静水压力等外部参数对PCE的影响，并对可能的物理原因进行了详细的比较讨论。结果表明，MDBM可以更好地揭示尺寸、材料性能和约束制度等结构参数对PCE的关键影响，并通过调整间隔材料厚度来优化InP/GaAs/GaSb QDSC模型的PCE，使有效能隙保持在不同的固定值上。同时，MDBM在确定外部参数对PCE的影响方面也更加成功。本研究通过深入研究结构参数和外部参数对qdsc PCE的影响，开发了一种确定最佳器件参数的新方法。

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引用次数: 0

RinQ: Towards predicting central sites in proteins on current quantum computers RinQ：在当前的量子计算机上预测蛋白质的中心位置

Materials Today Quantum

Pub Date : 2025-09-01 Epub Date: 2025-09-09 DOI: 10.1016/j.mtquan.2025.100053

Shah Ishmam Mohtashim

We introduce RinQ, a hybrid quantum–classical framework for identifying functionally critical residues in proteins by formulating centrality detection as a Quadratic Unconstrained Binary Optimization (QUBO) problem. Protein structures are modeled as residue interaction networks (RINs), and the QUBO formulations are solved using D-Wave’s simulated annealing. Applied to a diverse set of proteins, RinQ consistently identifies central residues that closely align with classical benchmarks, demonstrating both the accuracy and robustness of the approach.

我们介绍了RinQ，一个混合量子-经典框架，通过将中位性检测表述为二次无约束二进制优化（QUBO）问题，用于识别蛋白质中功能关键残基。将蛋白质结构建模为残基相互作用网络（RINs），并使用D-Wave的模拟退火方法求解QUBO公式。应用于多种蛋白质，RinQ一致地识别与经典基准密切一致的中心残基，证明了该方法的准确性和鲁棒性。

引用次数: 0

Hexagonal supertetrahedral gallium: a cluster-based three-dimensional topological metal 六方超四面体镓：一种基于团簇的三维拓扑金属

Materials Today Quantum

Pub Date : 2025-09-01 Epub Date: 2025-08-21 DOI: 10.1016/j.mtquan.2025.100050

Yuanze Song , Ting Zhang , Weizhen Meng , Jing Wang , Ying Liu

Two novel three-dimensional allotropes, designated as hexagonal supertetrahedral aluminum and gallium (h-Al/h-Ga), are proposed based on a hexagonal diamond structure and share the same space group symmetry (P6₃/mmc) as hexagonal diamond. First-principles calculations demonstrate their structural stability and superior mechanical properties. Notably, these allotropes exhibit distinct electronic characteristics: h-Al behaves as a narrow-bandgap semiconductor, while h-Ga manifests as a topological semimetal with multiple band crossings. We systematically investigate the topological characteristics of h-Ga, which hosts three distinct classes of topological states: triple point, nodal line, and nodal surface, with associated Fermi arcs and drumhead-like surface states. Furthermore, the inclusion of spin-orbit coupling lifts all topological degeneracies, driving a phase transition to a Dirac semimetal. Our findings not only contribute to the expansion of the supertetrahedral materials family but also underscore hexagonal supertetrahedral lattices as a robust and versatile platform for the discovery of diverse topological phases.

基于六边形金刚石结构，提出了具有与六边形金刚石相同空间群对称（P63/mmc）的六方超四面体铝镓（h-Al/h-Ga）两种新型的三维同素异形体。第一性原理计算证明了它们的结构稳定性和优异的力学性能。值得注意的是，这些同素异形体表现出明显的电子特性：h-Al表现为窄带隙半导体，而h-Ga表现为具有多个带交叉的拓扑半金属。我们系统地研究了h-Ga的拓扑特征，它具有三种不同类型的拓扑状态：三重点、节点线和节点表面，以及相关的费米弧和鼓状表面态。此外，自旋轨道耦合解除了所有拓扑简并，推动了向狄拉克半金属的相变。我们的发现不仅有助于超四面体材料家族的扩展，而且强调了六边形超四面体晶格作为发现各种拓扑相的强大和通用平台。

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引用次数: 0

A review of quantum imaging methods and enabling technologies 量子成像方法及使能技术综述

Materials Today Quantum

Pub Date : 2025-06-01 Epub Date: 2025-05-29 DOI: 10.1016/j.mtquan.2025.100044

Duncan P. Ryan, James H. Werner

The field of quantum imaging has recently seen an explosion of new methods and techniques. At the heart of most quantum imaging approaches are three enabling technologies: the source of the quantum light, the detectors that turn sensing into imaging, and the method by which the quantum nature of light is leveraged to improve the desired measurement. This review addresses the dominant and emerging technologies in each of these components as well as details concerning the implementations of various quantum imaging methods.

量子成像领域最近出现了大量的新方法和新技术。大多数量子成像方法的核心是三种使能技术：量子光源，将传感转化为成像的探测器，以及利用光的量子特性来改进所需测量的方法。这篇综述讨论了这些组件中的主流技术和新兴技术，以及有关各种量子成像方法实现的细节。

引用次数: 0

More buck-per-shot: Why learning trumps mitigation in noisy quantum sensing 更多的单次奖励：为什么在嘈杂的量子传感中学习胜过缓解

Materials Today Quantum

Pub Date : 2025-06-01 Epub Date: 2025-05-16 DOI: 10.1016/j.mtquan.2025.100042

Aroosa Ijaz , C. Huerta Alderete , Frédéric Sauvage , Lukasz Cincio , M. Cerezo , Matthew L. Goh

Quantum sensing is one of the most promising applications for quantum technologies. However, reaching the ultimate sensitivities enabled by the laws of quantum mechanics can be a challenging task in realistic scenarios where noise is present. While several strategies have been proposed to deal with the detrimental effects of noise, these come at the cost of an extra shot budget. Given that shots are a precious resource for sensing – as infinite measurements could lead to infinite precision – care must be taken to truly guarantee that any shot not being used for sensing is actually leading to some metrological improvement. In this work, we study whether investing shots in error-mitigation, inference techniques, or combinations thereof, can improve the sensitivity of a noisy quantum sensor on a (shot) budget. We present a detailed bias–variance error analysis for various sensing protocols. Our results show that the costs of zero-noise extrapolation techniques outweigh their benefits. We also find that pre-characterizing a quantum sensor via inference techniques leads to the best performance, under the assumption that the sensor is sufficiently stable.

量子传感是量子技术最有前途的应用之一。然而，在存在噪声的现实情况下，达到量子力学定律所能实现的最终灵敏度可能是一项具有挑战性的任务。虽然已经提出了几种策略来处理噪音的有害影响，但这些都是以额外的镜头预算为代价的。鉴于镜头是一种宝贵的传感资源——因为无限的测量可能导致无限的精度——必须谨慎，以真正保证任何镜头不用于传感实际上导致一些计量改进。在这项工作中，我们研究了在错误缓解、推理技术或它们的组合中投入镜头是否可以在（镜头）预算上提高噪声量子传感器的灵敏度。我们对各种传感协议进行了详细的偏方差误差分析。我们的研究结果表明，零噪声外推技术的成本大于其收益。我们还发现，在假设传感器足够稳定的情况下，通过推理技术对量子传感器进行预表征可以获得最佳性能。

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引用次数: 0

Structural, optical, and electronic properties of MgxZn1-xO (0 ≤ x ≤ 0.38) films pseudomorphically grown on Zn-polar ZnO substrates 在锌极性ZnO衬底上生长的MgxZn1-xO（0 ≤x ≤ 0.38）伪晶薄膜的结构、光学和电子性质

Materials Today Quantum

Pub Date : 2025-06-01 Epub Date: 2025-04-04 DOI: 10.1016/j.mtquan.2025.100036

Yusuke Kozuka , Shunsuke Tsuda , Thang Dinh Phan , Koichiro Yaji , Jun Uzuhashi , Tadakatsu Ohkubo , Takanobu Hiroto , Takayuki Makino , Joseph Falson , Atsushi Tsukazaki , Masashi Kawasaki

ZnO is a typical oxide semiconductor with a wide direct band gap of 3.37 eV and offers a variety of possibilities for optical and electronic applications. Alloying with Mg into the Zn site increases the band gap, enabling band engineering. In this study, we have performed comprehensive characterizations of Mg_xZn_1-xO thin films grown on Zn-polar ZnO substrates, which are of particular importance because of the excellent quality compared with those grown on other substrates such as Al₂O₃. We have obtained Mg content dependence of optical constants, two-dimensional carrier density, and valence band and core-level energies. These results indicate that, while the optical property is determined solely by the Mg content in the bulk, local structure, and Mg distribution can have a significant influence on the interface and surface properties.

ZnO是一种典型的氧化物半导体，具有3.37 eV的宽直接带隙，为光学和电子应用提供了多种可能性。将Mg合金化到Zn位点增加了带隙，实现了能带工程。在这项研究中，我们对生长在zn -极性ZnO衬底上的MgxZn1-xO薄膜进行了全面的表征，这一点特别重要，因为与在Al2O3等其他衬底上生长的薄膜相比，MgxZn1-xO薄膜具有优异的质量。我们得到了Mg含量与光学常数、二维载流子密度、价带能级和核能级的依赖关系。这些结果表明，虽然光学性质仅由体中Mg的含量决定，但局部结构和Mg的分布对界面和表面性质有显著影响。

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引用次数: 0

Strongly confined Te quantum dots as building blocks for single photon sources 强约束量子点作为单光子源的构建块

Materials Today Quantum

Pub Date : 2025-06-01 Epub Date: 2025-03-21 DOI: 10.1016/j.mtquan.2025.100034

Rajendra Subedi , Francisco Ruiz-Zepeda , Yagya Bahadur Woli , Thang Ba Hoang , Julien Chaste , Etienne Herth , Grégory Guisbiers

Tellurium is a heavy chemical element exhibiting chirality, anisotropy, and strong spin-orbit coupling; consequently, displaying a huge potential in quantum hardware technologies. In this article, tellurium quantum dots, with sizes around 19 ± 3 nm and energy bandgap around 2.4 eV, were successfully synthesized by pulsed laser ablation in liquids (PLAL). The synthesis was performed by using a nanosecond Nd:YAG laser emitting at 1064 nm and pulsing the laser beam at 1 kHz. Toluene (C₆H₅CH₃) was used as a solvent to avoid oxidation of the dots. Non-polarized and polarized Raman spectroscopy as well as X-Ray diffraction were performed on the dots to study their quantum confinement and anisotropy. Finally, strongly confined tellurium quantum dots were obtained; and, their properties underline their potential as quantum light sources.

碲是一种重化学元素，具有手性、各向异性和强自旋轨道耦合；因此，量子硬件技术显示出巨大的潜力。本文利用脉冲激光烧蚀技术（PLAL）成功地合成了尺寸约为19 ± 3 nm、能带隙约为2.4 eV的碲量子点。利用发射波长为1064 nm、脉冲频率为1 kHz的纳秒级Nd:YAG激光器进行合成。用甲苯（C6H5CH3）作为溶剂来避免点的氧化。利用非极化和极化拉曼光谱以及x射线衍射研究了这些点的量子约束和各向异性。最后，得到了强约束碲量子点；而且，它们的特性强调了它们作为量子光源的潜力。

引用次数: 0

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