Solid State Communications最新文献_第10页

Exploring the structural, electronic, optical and thermodynamic properties of halide perovskites InXI3 (X=Ge, Sn, Pb) for optoelectronic applications 探索用于光电应用的卤化物钙钛矿InXI3 （X=Ge, Sn, Pb）的结构、电子、光学和热力学性质

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-10-21 DOI: 10.1016/j.ssc.2025.116210

B. Belouad, A. Bouhmouche, R. Moubah

We report on the structural, electronic, optical and thermodynamic properties of halide perovskites InXI₃ (X = Pb,Ge,Sn). The structural optimization revealed that all compounds adopt a cubic symmetry, with a gradual increase in the lattice constant from Ge to Pb, consistent with the increasing ionic radii of the X-site cations. The electronic band structure calculations reveal that each material possesses a direct band gap located at the R point, with values of 0.972 eV for InGeI₃, 0.807 eV for InSnI₃, and 1.636 eV for InPbI₃. Density of states analysis shows that the conduction band edge is primarily composed of In-5p and X-site p orbitals, whereas the valence band maximum is largely influenced by the iodine 5p states, highlighting the critical role of halogen contributions in the electronic structure. The optical analysis shows that the static refractive index n(0) decreases from 3.15 to 2.97 2.57, when passing from Ge to Pb with a high absorption coefficient in the range of 10⁵ cm⁻¹ for all the studied perovskites. Thermodynamic analyses of heat capacity and entropy highlight how X site substitution influences lattice dynamics and thermal stability, confirming the materials resilience to temperature changes. These results properties position InXI₃ compounds as promising candidates for next-generation energy harvesting and optoelectronic applications.

本文报道了卤化物钙钛矿InXI3 （X = Pb,Ge,Sn）的结构、电子、光学和热力学性质。结构优化表明，所有化合物均呈立方对称，晶格常数从Ge到Pb逐渐增加，与x位阳离子离子半径的增加相一致。电子能带结构计算表明，每种材料在R点处都有直接带隙，InGeI3的带隙值为0.972 eV， InSnI3的带隙值为0.807 eV， InPbI3的带隙值为1.636 eV。态密度分析表明，导带边缘主要由in -5p和x位p轨道组成，而价带最大值很大程度上受碘5p态的影响，突出了卤素在电子结构中的关键作用。光学分析表明，当钙钛矿从Ge过渡到Pb时，其静态折射率n(0)从3.15下降到2.97 2.57，吸收系数在105 cm−1左右。热容和熵的热力学分析强调了X位取代如何影响晶格动力学和热稳定性，证实了材料对温度变化的弹性。这些结果使InXI3化合物成为下一代能量收集和光电子应用的有希望的候选者。

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引用次数: 0

N-Nitrosodimethylamine elimination from water using Ni2-functionalized graphene. The role of Ni2 利用ni2功能化石墨烯去除水中的n -亚硝基二甲胺。Ni2的作用

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-10-18 DOI: 10.1016/j.ssc.2025.116207

Víctor A. Ranea

N-Nitrosodimethylamine (NDMA) is carcinogenic for small mammals and there is a suspicion that it is for humans. The attractive interaction between NDMA and graphene is weak and it is mainly due to London dispersion. NDMA attractive interaction is much stronger with a Ni dimer (Ni

_{2}

) adsorbed on graphene. NDMA dissociative adsorption is, in general, more stable than molecular adsorption. NDMA desorption, in molecular and dissociative forms, takes Ni

_{2}

from graphene. After desorption, the NDMA-Ni

_{2}

species shows magnetic moment that could be used to separate the species from aqueous environment. Ni

_{2}

-functionalized graphene looks to be a promising candidate for NDMA elimination from water.

n -亚硝基二甲胺（NDMA）对小型哺乳动物具有致癌性，人们怀疑它对人类也有致癌性。NDMA与石墨烯之间的吸引相互作用较弱，主要是由于伦敦色散。在石墨烯上吸附镍二聚体（Ni2）时，NDMA的吸引相互作用更强。一般来说，NDMA解离吸附比分子吸附更稳定。NDMA解吸，以分子和解离形式，从石墨烯中获得Ni2。解吸后，NDMA-Ni2表现出磁矩，可用于将NDMA-Ni2从水环境中分离出来。ni2功能化石墨烯看起来是消除水中NDMA的有希望的候选者。

引用次数: 0

Data-driven design of polymers for possible use for fluorescent applications 可能用于荧光应用的聚合物的数据驱动设计

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-10-18 DOI: 10.1016/j.ssc.2025.116208

Muhammad Asif Iqbal , Jian Hu , Naeem-Ul-Haq Khan , Hany M. Mohamed , Safaa N. Abdou , Salah M. El-Bahy

The exploration and designing of polymers for fluorescent applications is a subject of significant interest. This study presents a novel technique for the designing of fluorescent polymers, machine learning (ML) analysis using molecular descriptors is used. Through statistical methods, the most effective molecular descriptors (features) are identified. For the prediction of photoluminescence quantum yield (PLQY), the K neighbors regressor and extra trees regressors are employed by means of these optimal descriptors. To generate a diverse set of polymers, the Breaking Retro-synthetically Interesting Chemical Substructures (BRICS) method is employed and 10,000 new polymers are generated. The selected thirty polymers are afterwards built based upon their predicted PLQY values. To acquire a comprehension about the chemicals character, the chemical similarity analysis is carried out. Further, the clustering and heatmap techniques are utilized for this purpose. This research is expected to provide valuable guidance for experimental chemists in the synthesis of efficient fluorescent polymers.

探索和设计用于荧光应用的聚合物是一个非常有趣的主题。本研究提出了一种设计荧光聚合物的新技术，利用分子描述符进行机器学习（ML）分析。通过统计方法，识别出最有效的分子描述符（特征）。对于光致发光量子产率（PLQY）的预测，采用K近邻回归量和额外树回归量作为最优描述符。为了生成多样化的聚合物，采用了打破复古合成有趣化学子结构（BRICS）方法，并生成了10,000种新聚合物。选定的30种聚合物随后根据其预测的PLQY值进行构建。为了对化学性质有一个全面的认识，进行了化学相似性分析。此外，聚类和热图技术被用于此目的。本研究将为实验化学家合成高效荧光聚合物提供有价值的指导。

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引用次数: 0

Impact of hole-doping on the thermoelectric properties of pyrite FeS2 空穴掺杂对黄铁矿FeS2热电性能的影响

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-10-15 DOI: 10.1016/j.ssc.2025.116194

Anustup Mukherjee, Alaska Subedi

We present a comprehensive first-principles analysis of the thermoelectric transport properties of hole-doped pyrite FeS

_{2}

that includes electron–phonon interactions. This work was motivated by the observed variations in the magnitude of thermopower reported in previous experimental and theoretical studies of hole-doped FeS

_{2}

systems. Our calculations reveal that hole-doped FeS

_{2}

exhibits large positive room-temperature thermopower across all doping levels, with a room-temperature thermopower of 608

μ

V/K at a low hole-doping concentration of 10¹⁹ cm⁻³. This promising thermopower finding prompted a comprehensive investigation of other key thermoelectric parameters governing the thermoelectric figure of merit

Z T

. The calculated electrical conductivity is modest and remains below 10

^{5}

S/m at room-temperature for all doping levels, limiting the achievable power factor. Furthermore, the thermal conductivity is found to be phonon driven, with a high room-temperature lattice thermal conductivity of 40.5 W/mK. Consequently, the calculated

Z T

remains below 0.1, suggesting that hole-doped FeS

_{2}

may not a viable candidate for effective thermoelectric applications despite its promising thermopower.

我们提出了一个全面的第一性原理分析的热电输运性质的空穴掺杂黄铁矿FeS2，包括电子-声子相互作用。这项工作的动机是在先前的空穴掺杂FeS2系统的实验和理论研究中观察到的热功率大小的变化。我们的计算表明，空穴掺杂FeS2在所有掺杂水平上都表现出较大的正室温热功率，在低空穴掺杂浓度为1019 cm−3时，室温热功率为608 μV/K。这一有希望的热电发现促使了对其他关键热电参数的全面研究，这些参数控制着ZT的热电性能。计算出的电导率适中，在室温下所有掺杂水平都保持在105 S/m以下，限制了可实现的功率因数。此外，发现热导率是声子驱动的，室温晶格热导率高达40.5 W/mK。因此，计算出的ZT仍然低于0.1，这表明尽管空穴掺杂的FeS2具有很好的热电性能，但它可能不是有效热电应用的可行候选者。

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引用次数: 0

First-principles prediction of a high-performance self-powered photodetector based on monolayer MoSi2N4 基于单层MoSi2N4的高性能自供电光电探测器的第一性原理预测

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-10-13 DOI: 10.1016/j.ssc.2025.116204

Peng Guo, Lin Li, Meng Li, Jianjun Wang

With the rise of the Internet of Things and artificial intelligence equipment, self-powered photodetectors have ushered in rapid development, and are widely used in optical communication, infrared remote sensing, environmental monitoring, industrial automatic control, missile guidance and other fields. However, the traditional detector has many problems such as large size, high cost and difficult integration. Here we design a single layer MoSi₂N₄-based self-powered photodetector, and the transport characteristics and photoelectric properties are calculated using first-principles. It presents high photocurrent density under linear polarized light reaches 5.09 nA/m. Moreover, the device has excellent photoelectric characteristics, where responsivity reaches 0.020 A/W at wavelength 443 nm. Additionally, the device shows high external quantum efficiency between 425 and 460 nm, which is suitable for the detection of blue and ultraviolet light. This work reveals self-powered photodetector based on MoSi₂N₄ can provide an efficient solution for future self-powered photodetector.

随着物联网和人工智能设备的兴起，自供电光电探测器迎来快速发展，广泛应用于光通信、红外遥感、环境监测、工业自动控制、导弹制导等领域。然而，传统的探测器存在体积大、成本高、集成难度大等问题。本文设计了一种基于mosi2n4的单层自供电光电探测器，并利用第一性原理计算了其输运特性和光电性质。在线偏振光下表现出较高的光电流密度，达到5.09 nA/m。此外，该器件具有优异的光电特性，在443 nm波长处的响应度达到0.020 A/W。此外，该器件在425 ~ 460 nm之间具有较高的外量子效率，适用于蓝光和紫外光的检测。这项工作揭示了基于MoSi2N4的自供电光电探测器可以为未来的自供电光电探测器提供有效的解决方案。

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引用次数: 0

Light-induced spin polarization of low-energy electron states in semiconductor quantum dot with moderate Rashba spin–orbit coupling 中等Rashba自旋轨道耦合半导体量子点中低能电子态的光致自旋极化

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-10-11 DOI: 10.1016/j.ssc.2025.116195

G. Dziembaj, G. Przepiórka, T. Chwiej

This study investigates the spin characteristics of single-electron photon-dressed states in a two-dimensional semiconductor quantum dot (QD). Floquet theory is used to demonstrate strong susceptibility of electron spin to combined effect of Rashba spin–orbit interaction (SOI) and the circular polarization of light that results in high spin polarizability with direction defined solely by the light helicity. This spin-Zeeman like effect is characterized by the light-induced pseudomagnetic field depending on laser and SOI parameters. Calculations performed under typical experimental conditions for In

_{0.53}

Ga

_{0.47}

As QD as well as the energy and intensities of dressing photons, indicate that this effect would be experimentally observable.

研究了二维半导体量子点（QD）中单电子光子修饰态的自旋特性。利用Floquet理论证明了电子自旋对Rashba自旋-轨道相互作用（SOI）和光的圆极化的联合效应有很强的敏感性，导致电子自旋具有高的极化率，其方向完全由光螺旋度决定。这种类自旋塞曼效应的特征是光诱导的伪磁场依赖于激光和SOI参数。在典型实验条件下对In0.53Ga0.47As量子点以及修饰光子的能量和强度进行的计算表明，这种效应在实验上是可以观察到的。

引用次数: 0

Band alignment determined by XPS for amorphous Zn(ON) thin films prepared by RF magnetron sputtering 用XPS测定射频磁控溅射制备的非晶Zn（ON）薄膜的能带对准

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-10-11 DOI: 10.1016/j.ssc.2025.116196

Minseok Kim , Ryota Fujimoto , Hiroshi Yanagi

Amorphous semiconductors are characterized by the absence of long-range ordering and thereby lattice constants. Consequently, defects at the heterojunction interface caused by lattice mismatch are not a concern. In this study, amorphous Zn(ON) thin films with nitrogen contents of 4.4 %–6.0 % are fabricated via radio frequency magnetron sputtering. As the nitrogen content increases, the bandgap decreases from 1.8 to 1.5 eV. The amorphous Zn(ON) film shows the highest electron mobility and carrier concentration of 29.1 cm² V⁻¹ s⁻¹ and 1.73 × 10²⁰ cm⁻³, respectively, indicating high mobility. The formation of the valence band maximum of amorphous Zn(ON) is attributed to the nitrogen 2p level being shallower than the oxygen 2p level. This results in an upshift in the valence band maximum in amorphous Zn(ON). Both the conduction band minimum and the valence band maximum of the Zn(ON) films are upshifted compared with those of ZnO. The results suggest that the electronic properties (valence band maximum) of amorphous Zn(ON) films can be tuned using N-doping, making them suitable for use in devices such as n-type a-Zn(ON)/p-Cu₂O heterojunction solar cells.

非晶半导体的特点是没有长程有序，因而没有晶格常数。因此，在异质结界面上由晶格失配引起的缺陷是不值得关注的。本文采用射频磁控溅射法制备了氮含量为4.4% ~ 6.0%的非晶Zn（ON）薄膜。随着氮含量的增加，带隙从1.8 eV减小到1.5 eV。无定形Zn（ON）薄膜的电子迁移率和载流子浓度最高，分别为29.1 cm2 V−1 s−1和1.73 × 1020 cm−3，表明其迁移率较高。非晶态Zn（ON）的价带最大值的形成是由于氮的2p能级比氧的2p能级浅。这导致非晶态Zn（ON）的价带最大值上升。与ZnO薄膜相比，Zn（ON）薄膜的导带最小值和价带最大值均有上移。结果表明，n掺杂可以调节非晶态Zn（ON）薄膜的电子性能（价带最大值），使其适合用于n型a-Zn(ON)/p-Cu2O异质结太阳能电池等器件。

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引用次数: 0

Bandgap engineering and toxicity Mitigation in CsPb(BrxCly) mixed-halide perovskite thin films and nanoparticles via Sn2+ substitution Sn2+取代CsPb（brxly）混合卤化物钙钛矿薄膜和纳米颗粒的带隙工程和毒性缓解

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-10-10 DOI: 10.1016/j.ssc.2025.116185

Rawaa Abbas Abd Ali , Shymaa K. Hussian

Today, materials with the perovskite structure ABX₃ have gained great attention due to their wide applications in energy storage and harvesting. In this work, CsPbBr_xClᵧ nanoparticles were synthesized for potential use in LEDs and solar cells using two different methods. Various halide ratios (Cl: Br = 30:70, 50:50, and 80:20) were dissolved in different solvent mixtures of DMF: DMSO (4:1, 3:2, and 2:3 vol ratio), followed by spin-coating on glass substrates. Among them, the 3:2 solvent ratio showed the most favorable optical and structural properties. To reduce the toxicity of the structure, 5 %, 10 %, and 20 % of SnCl₂ were replaced with PbCl₂ and PbBr₂; however, due to the high sensitivity of Sn²⁺ to oxygen and moisture, photoluminescence properties diminished after coating, which is a limitation for practical applications. To overcome this, a colloidal synthesis was also performed using the ligand-assisted reprecipitation (LARP) method with oleic acid and oleylamine as capping agents, resulting in enhanced environmental stability of the particles. CsPbBr_xClᵧ compositions with the same halide ratios and 5 % SnCl₂ were synthesized via LARP in DMF: DMSO (3:2). The results indicate successful reduction of toxicity while preserving the desired optical and structural characteristics. The samples were analyzed using photoluminescence (PL), UV–vis spectroscopy, FESEM, AFM, and XRD to evaluate their optical properties, surface morphology, and crystallinity.

如今，具有钙钛矿结构ABX3的材料由于其在能量存储和收集方面的广泛应用而受到了极大的关注。在这项工作中，CsPbBrxClᵧ纳米颗粒通过两种不同的方法被合成用于led和太阳能电池。将不同比例的卤化物（Cl: Br = 30:70、50:50和80:20）溶解在DMF: DMSO（4:1、3:2和2:3体积比）的不同溶剂混合物中，然后在玻璃基板上进行旋涂。其中，溶剂比为3:2时表现出较好的光学性能和结构性能。为了降低结构的毒性，用PbCl2和PbBr2代替了5%、10%和20%的SnCl2；然而，由于Sn2+对氧气和水分的高敏感性，涂层后的光致发光性能下降，这限制了实际应用。为了克服这个问题，还使用配体辅助再沉淀（LARP）方法进行了胶体合成，其中油酸和油胺作为盖层剂，从而提高了颗粒的环境稳定性。采用LARP在DMF: DMSO（3:2）中合成了相同卤化物比和5% SnCl2的CsPbBrxClᵧ组合物。结果表明，在保留所需的光学和结构特性的同时，成功地降低了毒性。采用光致发光（PL）、紫外可见光谱（UV-vis）、FESEM、AFM和XRD分析了样品的光学性能、表面形貌和结晶度。

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引用次数: 0

p-CuI/n-ZnO heterojunction for enhanced dye degradation in water treatment p-CuI/n-ZnO异质结在水处理中促进染料降解

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-10-10 DOI: 10.1016/j.ssc.2025.116192

Nisha Joseph , Remya Ampadi Ramachandran , Alphonsa Paul , Saji Augustine , Tina Sebastian

This study explores the fabrication and photocatalytic performance of a p-CuI/n-ZnO heterojunction, prepared using a solution-processed nebulized spray method. Comprehensive electrical, optical, morphological and structural characterizations were conducted to evaluate the properties of the heterojunction. The current-voltage analysis showed rectifying behavior, of p-CuI/n-ZnO heterojunction. Photoluminescence spectrum cofirmed the reduced recombination in CuI/ZnO heterojunction compared to pristine CuI and ZnO thin films. Photodegradation studies using Methylene Blue dye demonstrated a 90 % efficiency when using CuI/ZnO junction compared to 76 and 75 % of individual CuI and ZnO thin films, highlighting its potential for water treatment applications. Mott-Schottky electrochemical impedance analysis confirmed the formation of p-CuI/n-ZnO heterojunction. The heterojunction's superior performance was attributed to effective charge carrier separation facilitated by the built-in electric field at the interface. COMSOL Multiphysics simulations were employed to visualize the spatial distribution of dye degradation within the microreactor, providing insights into the photocatalytic reaction process. Active species analysis confirmed that hydroxyl radicals (.OH) played a dominant role in the degradation process, with the addition of H₂O₂ further enhancing the photocatalytic efficiency. The study underscores the environmental and energy-efficient advantages of CuI/ZnO heterojunctions, presenting them as promising candidates for advanced photocatalytic applications.

本研究探讨了采用溶液加工雾化喷雾法制备的p-CuI/n-ZnO异质结的制备及其光催化性能。对异质结进行了全面的电学、光学、形态学和结构表征，以评价其性能。电流-电压分析显示p-CuI/n-ZnO异质结具有整流行为。光致发光光谱证实了与原始CuI和ZnO薄膜相比，CuI/ZnO异质结中的复合减少。使用亚甲基蓝染料的光降解研究表明，当使用CuI/ZnO结时，效率为90%，而单独的CuI和ZnO薄膜的效率为76%和75%，突出了其在水处理应用中的潜力。Mott-Schottky电化学阻抗分析证实了p-CuI/n-ZnO异质结的形成。该异质结的优异性能归因于界面处的内置电场促进了有效的载流子分离。利用COMSOL多物理场模拟可视化了微反应器中染料降解的空间分布，为光催化反应过程提供了见解。活性物质分析证实，羟基自由基（. oh）在降解过程中起主导作用，H2O2的加入进一步提高了光催化效率。该研究强调了CuI/ZnO异质结的环境和节能优势，表明它们是先进光催化应用的有希望的候选者。

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引用次数: 0

Structure and electronic properties of bilayers of boron-graphdiyne 硼-石墨炔双层材料的结构与电子性能

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-10-09 DOI: 10.1016/j.ssc.2025.116189

Sahar Mahnaee, María J. López, Estefania Germán, Julio A. Alonso

Boron-graphdiyne (BGDY) is a planar honeycomb structure in which boron (B) atoms placed at the corners of the hexagons are linked by butadiyne carbon chains. BGDY bilayers with different stacking have been investigated, and the most stable stacking corresponds to a structure in which one of the layers is a bit displaced along a B-B direction with respect to the other. The adhesion energies for the different stackings are rather close, suggesting that all these stackings can be experimentally accessible. The adhesion energy and the equilibrium distance between the two layers result from the balance between weakly attractive dispersion interactions and repulsive Pauli forces which arise when the atoms of the two layers come too close. The calculated electronic band structures reveal the bilayer BGDY is a semiconductor, and that some bands, those with substantial dispersion, split in two due to the layer-layer interaction. The calculated shear stress is anisotropic, and falls in the range of tens of MPa. The different stacking provides a promising way to tailor the size of the BGDY nanopores in applications of these materials as membranes for gas filtration and separation of gas mixtures.

硼-石墨炔（BGDY）是一种平面蜂窝状结构，硼(B)原子位于六边形的角部，由丁烷碳链连接。研究了具有不同堆叠的BGDY双层层，最稳定的堆叠对应于其中一层相对于另一层沿B-B方向有一点移位的结构。不同堆叠层的粘附能相当接近，表明所有这些堆叠层都可以在实验上获得。粘着能和两层间的平衡距离是由于两层原子靠得太近时产生的弱吸引色散相互作用和排斥泡利力之间的平衡。计算的电子能带结构揭示了双层BGDY是一种半导体，并且由于层与层之间的相互作用，一些具有大量色散的能带分裂为两段。计算得到的剪切应力具有各向异性，在几十MPa范围内。不同的堆叠方式为BGDY纳米孔的尺寸定制提供了一种有希望的方法，可以将这些材料用作气体过滤和气体混合物分离的膜。

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引用次数: 0