Physica B-condensed Matter最新文献

英文中文

Research on the influence of interfacial modification with silver nanoparticles on kesterite thin-film solar cells 纳米银对kesterite薄膜太阳能电池界面改性的影响研究

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

Physica B-condensed Matter

Pub Date : 2026-01-23 DOI: 10.1016/j.physb.2026.418315

Xingliang Wang , Juchuan Chai , Qiaogang Song , Xinghuan Hu , Chi Yang , Shuying Liao , Yi Huang , Xiaoge Zhang , Shurong Wang

Silver nanoparticles (Ag NPs) possess distinctive characteristics including low resonant losses, minimal parasitic absorption, high specific surface area, and significant surface activity. This study presents an interfacial modification technique utilizing Ag NPs to improve the performance of Cu₂ZnSn(S,Se)₄(CZTSSe) thin-film solar cells. All devices incorporating Ag NPs exhibited enhanced efficiency, attributable to the light-scattering properties of the NPs that boost photon absorption in the CZTSSe layer, combined with near-field effects that improve the dissociation and collection of photo-generated charge carriers. Notably, the device modified with Ag NPs from a 10 nm Ag layer showed an efficiency increase from 10.2 % to 11.7 %, with the short-circuit current density rising from 37.16 mA/cm² to 40.41 mA/cm² and the open-circuit voltage increasing from 467.2 mV to 496.4 mV. This Ag NP-based interfacial modification approach provides a promising pathway for enhancing CZTSSe thin-film photovoltaic devices.

银纳米粒子（Ag NPs）具有低谐振损耗、最小寄生吸收、高比表面积和显著的表面活性等特点。本研究提出了一种利用银纳米粒子（Ag NPs）界面改性技术来改善Cu2ZnSn(S,Se)4（CZTSSe）薄膜太阳能电池的性能。由于NPs的光散射特性促进了CZTSSe层中的光子吸收，加上近场效应改善了光生电荷载流子的解离和收集，所有含有Ag NPs的器件都表现出了更高的效率。值得注意的是，用10 nm Ag层的Ag NPs修饰器件，效率从10.2%提高到11.7%，短路电流密度从37.16 mA/cm2提高到40.41 mA/cm2，开路电压从467.2 mV提高到496.4 mV。这种基于Ag np的界面修饰方法为增强CZTSSe薄膜光伏器件提供了一条有前景的途径。

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引用次数: 0

Simulation study of structural, phase transition, and glass transition behavior in Ga1-xInx alloys (x = 0.2–0.8) Ga1-xInx合金（x = 0.2 ~ 0.8）结构、相变和玻璃化转变行为的模拟研究

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

Physica B-condensed Matter

Pub Date : 2026-01-23 DOI: 10.1016/j.physb.2026.418271

Dung Nguyen Trong , Tuan Tran Quoc , Ştefan Ţălu

This study investigates the effects of compositional and thermal factors on the structural properties, phase transitions, and glass transition temperature of Ga_1-xIn_x alloys (x = 0.2, 0.4, 0.5, 0.6, 0.8) using simulation methods. At 300 K, the calculated bond lengths for Ga–Ga, Ga–In, and In–In pairs are approximately 3.25 Å, 3.15 Å, and 3.05 Å, respectively. As the temperature decreases from 300 K to 4 K and the indium concentration increases from 20 % to 80 %, the total number of atoms in the system rises from 5,324 to 27,436. Despite these changes, the average bond length remains relatively stable, fluctuating around 3.15 Å. However, the total bonding energy of the system decreases significantly, contributing to an overall increase in structural smoothness and stability of the alloy. Furthermore, the glass transition temperature (T_g) of the GaIn alloy was determined to be approximately 188 K. These findings offer valuable insights into the temperature- and composition-dependent behavior of GaIn alloys and provide a theoretical foundation for their optimization in advanced semiconductor device applications.

采用模拟方法研究了成分和热因素对Ga1-xInx合金（x = 0.2, 0.4, 0.5, 0.6, 0.8）的结构性能、相变和玻璃化转变温度的影响。在300 K时，Ga-Ga、Ga-In和In-In对的键长分别约为3.25 Å、3.15 Å和3.05 Å。当温度从300 K降低到4 K，铟的浓度从20%增加到80%时，体系中的原子总数从5324个增加到27436个。尽管有这些变化，平均键长仍然相对稳定，在3.15 Å左右波动。然而，该体系的总键能显著降低，有助于提高合金的整体结构光滑度和稳定性。此外，确定了GaIn合金的玻璃化转变温度（Tg）约为188 K。这些发现对增益合金的温度和成分依赖行为提供了有价值的见解，并为其在先进半导体器件应用中的优化提供了理论基础。

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引用次数: 0

Impact of Ga2O3 doping on microstructure and electrical properties of novel ZnO-MnO2-SrCO3-based linear resistors Ga2O3掺杂对新型zno - mno2 - srco3基线性电阻器微观结构和电性能的影响

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

Physica B-condensed Matter

Pub Date : 2026-01-23 DOI: 10.1016/j.physb.2026.418314

Xuefang Chen , Lingru Meng , Yunong Liao , Weiqi Zhang , Jinyi Wu , Ruiqing Chu , Zhijun Xu

In this study, Ga₂O₃ doped ZnO-MnO₂-SrCO₃-based linear resistors were prepared through a sintering process at 1320 °C. The impacts of Ga₂O₃ doping on the microstructure and electrical properties of the ZnO-based linear resistors were systematically investigated. The results show that doping with a moderate amount of Ga₂O₃ promotes the growth of ZnO grains, effectively reduces the nonlinear coefficient of resistors and enhances the resistance frequency stability. It also enables the resistivity of the resistors to be adjusted over a wide range. The nonlinear coefficient (α) of the resistor reaches 1.0 when 0.3 mol% Ga₂O₃ is doped. The resistivity (ρ) reaches the smallest value of 855.31 Ω cm when the 0.5 mol% Ga₂O₃ is doped. It is about 98.6 % lower than the value at a doping concentration of 0.1 mol% Ga₂O₃. The doping of Ga₂O₃ not only improves the linearity of ZnO-based resistors, but also reduces their resistivity to some extent.

本研究采用1320℃烧结工艺制备了Ga2O3掺杂zno - mno2 - srco3基线性电阻器。系统研究了Ga2O3掺杂对zno基线性电阻器微观结构和电性能的影响。结果表明，适量Ga2O3的掺杂促进了ZnO晶粒的生长，有效降低了电阻器的非线性系数，提高了电阻频率的稳定性。它还使电阻的电阻率可以在很宽的范围内调节。当掺杂0.3 mol% Ga2O3时，电阻器的非线性系数（α）达到1.0。当掺杂0.5 mol% Ga2O3时，电阻率ρ达到最小值855.31 Ω cm。它比掺杂浓度为0.1 mol% Ga2O3时的值低约98.6%。Ga2O3的掺杂不仅提高了zno基电阻器的线性度，而且在一定程度上降低了其电阻率。

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引用次数: 0

DFT and AIMD insights into the photo-excited stability of Na2ReXO6 (X=Al, In) perovskites for efficient energy harvesting Na2ReXO6 （X=Al, In）钙钛矿光激发稳定性的DFT和AIMD研究

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

Physica B-condensed Matter

Pub Date : 2026-01-22 DOI: 10.1016/j.physb.2026.418309

Sanober Kanwal , Ahsan Illahi , Amna Nasir , Asif Nawaz Khan , M. Anis-ur-Rehman , Muhammad Kaleem

Perovskite oxides have been extensively studied for optoelectronic applications because of their flexible structure. In this work utilizing the FP-LAPW method in the Wien2K code to examine the double perovskites Na₂ReXO₆ (X = Al, In) for efficient energy harvesting devices. The structures were relaxed using Perdew-Burke-Ernzerhof (PBE) method's Generalized Gradient Approximation (GGA) and the Tran-Blaha modified Becke-Johnson (TB-mBJ) scheme was employed for accurate electronic properties. Both compounds are structurally and thermodynamically stable, and thermal stability of both compounds was demonstrated through AIMD simulations. These compounds exhibit mechanical stability and the absence of negative frequencies in the phonon dispersion curves confirms their dynamically stability. Analysis of the band structure revealed that the Na₂ReXO₆ (X = Al, In) perovskites exhibit direct bandgap of 1.243 eV and 1.741 eV respectively. Additionally, significant dielectric response and high absorption coefficients of Na₂ReXO₆ (X = Al, In) make these compounds optically active in the visible spectrum suggesting their potential for energy harvesting.

钙钛矿氧化物由于其灵活的结构在光电领域的应用得到了广泛的研究。在这项工作中，利用FP-LAPW方法在Wien2K代码中检查双钙钛矿Na2ReXO6 （X = Al, In）的高效能量收集装置。采用Perdew-Burke-Ernzerhof （PBE）方法的广义梯度近似（GGA）松弛结构，采用trans - blaha改进的Becke-Johnson （TB-mBJ）格式获得精确的电子性质。两种化合物结构稳定、热力学稳定，并通过AIMD模拟验证了两种化合物的热稳定性。这些化合物表现出机械稳定性，声子色散曲线中没有负频率证实了它们的动态稳定性。带结构分析表明，Na2ReXO6 （X = Al, In）钙钛矿的直接带隙分别为1.243 eV和1.741 eV。此外，Na2ReXO6 （X = Al, In）的显著介电响应和高吸收系数使这些化合物在可见光谱中具有光学活性，这表明它们具有能量收集的潜力。

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引用次数: 0

Internal and external field effects upon crystal field excitations in REFeO3 (RE = Nd3+, Er3+, Yb3+, Pr3+, and Ho3+) REFeO3 （RE = Nd3+, Er3+, Yb3+, Pr3+, Ho3+）晶体场激发的内外场效应

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

Physica B-condensed Matter

Pub Date : 2026-01-21 DOI: 10.1016/j.physb.2026.418310

Guochu Deng

We systematically investigated crystal-field (CF) excitations of Kramers (Nd³⁺, Er³⁺, Yb³⁺) and non-Kramers (Pr³⁺, Ho³⁺) rare-earth ions in REFeO₃ using optimized CF simulations. Internal magnetic fields from the Fe³⁺ and RE³⁺ sublattices split the ground-state doublets of all Kramers ions, generating low-energy excitations around 1 meV. In non-Kramers systems, low-energy excitations arise only when the ground state forms an accidental pseudo-doublet, as observed for Ho³⁺ in HoFeO₃; such pseudo-doublets exhibit field-induced splitting analogous to Kramers ions. In contrast, true singlet ground states, exemplified by Pr³⁺, show no zero-field splitting. Strong anisotropies are found in both internal- and external-field responses of the CF excitations in these REFeO₃. These results provide a unified explanation for the anomalous Zeeman splitting of CF ground states in REFeO₃.

利用优化的CF模拟系统地研究了REFeO3中Kramers （Nd3+, Er3+, Yb3+）和non-Kramers （Pr3+, Ho3+）稀土离子的晶体场（CF）激发。来自Fe3+和RE3+亚晶格的内部磁场分裂了所有克莱默斯离子的基态双重态，产生约1兆电子伏的低能激发。在非克雷默系统中，低能激发只有在基态形成偶然的伪重态时才会出现，如HoFeO3中的Ho3+所观察到的；这种伪双重态表现出类似克莱默斯离子的场致分裂。相反，真正的单重态基态，以Pr3+为例，没有零场分裂。在这些REFeO3中，CF激发的内场和外场响应都有很强的各向异性。这些结果为REFeO3中CF基态的反常塞曼分裂提供了统一的解释。

引用次数: 0

Exploring F4TCNQ-Induced interlayer modulation of energy alignment and charge dynamics in OLEDs: Initial studies 探索f4tcnq诱导的oled中能量排列和电荷动力学的层间调制：初步研究

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

Physica B-condensed Matter

Pub Date : 2026-01-21 DOI: 10.1016/j.physb.2026.418312

B.N. Varalakshmi , Raveendra Kiran M , Hidayath Ulla

Efficient charge injection and balanced carrier recombination are critical for optimizing OLED performance. This study systematically investigates how the thickness of the electron-accepting interlayer F₄TCNQ at the ITO/α-NPD interface governs hole-injection energetics and device efficiency. Devices with configuration ITO/F₄TCNQ (0–8 nm)/α-NPD/Alq₃/TPBi/LiF/Al were fabricated to examine thickness-dependent modulation of energy alignment and charge dynamics. Controlled F₄TCNQ coverage enhances hole injection by tuning the anode work function via surface charge transfer and interfacial dipole formation. An optimal 6 nm interlayer yields a threefold enhancement in current, power, and external quantum efficiencies (4.89 cd A⁻¹, 3.39 lm W⁻¹, and 3.21 %). Thicker layers (>6 nm) induce resistive and non-radiative losses, reducing performance. These findings elucidate the relationship between interfacial dipoles, tunnelling-limited injection, and carrier balance, offering a generalizable approach to molecular-level energy-level engineering for high-efficiency OLEDs.

高效的电荷注入和平衡的载流子复合是优化OLED性能的关键。本研究系统地研究了ITO/α-NPD界面上电子接受层F4TCNQ的厚度对空穴注入能量和器件效率的影响。制备了ITO/F4TCNQ (0-8 nm)/α-NPD/Alq3/TPBi/LiF/Al结构的器件，研究了能量取向和电荷动力学的厚度依赖性调制。可控的F4TCNQ覆盖范围通过表面电荷转移和界面偶极子形成调节阳极功函数来增强空穴注入。最佳的6 nm中间层在电流、功率和外部量子效率方面提高了三倍（4.89 cd a−1,3.39 lm W−1和3.21%）。较厚的层（> 6nm）会导致电阻和非辐射损耗，从而降低性能。这些发现阐明了界面偶极子、隧道限制注入和载流子平衡之间的关系，为高效oled的分子能级工程提供了一种可推广的方法。

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引用次数: 0

Third order nonlinear optical properties of polymer-perovskite nanocomposites for optical limiter 光限幅器用聚合物-钙钛矿纳米复合材料的三阶非线性光学性质

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

Physica B-condensed Matter

Pub Date : 2026-01-21 DOI: 10.1016/j.physb.2026.418299

Vinola Johnson , Vinitha G , Sathish S , M. Tamilelakkiya , T.C. Sabari Girisun , Thiyagarajan M

The Nonlinear Optical properties (NLO) of the PVA/CMC loaded with Lanthanum Praseodymium Aluminate (LaPrAlO₃) nanoparticles was investigated via the Z scan setup at Q-switched Nd:YAG laser (i.e) at 532 nm excitation at nanosecond regime. An excellent improvement is noticed in the NLO characteristics of the filler integrated polymer nanocomposites has been reported in comparison to the individual nanofillers. Further the nanofillers exhibits Saturable absorption whereas on integrating it within the polymer matrix it exhibits the features of Reverse Saturable Absorption. This improved NLO features is due to the complex energy band structures that are formed during the synthesis that promote resonant transition to the conduction band via Surface Plasmon Resonance (SPR). Therefore, the RSA observed in the polymer nanocomposites is highly attributed to the Optical Limiting ability of the nanocomposite. This NLO properties are supported and proved through the structural, Vibrational, thermal and linear optical properties.

利用调q Nd:YAG激光（即532 nm激发，纳秒态）的Z扫描装置，研究了负载镧铝酸镨（LaPrAlO3）纳米粒子的PVA/CMC的非线性光学性质。与单独的纳米填料相比，集成聚合物纳米复合材料的NLO特性有了显著的改善。此外，纳米填料表现出可饱和吸收，而在将其整合到聚合物基体中时，它表现出反饱和吸收的特征。这种改进的NLO特性是由于在合成过程中形成了复杂的能带结构，通过表面等离子体共振（SPR）促进了谐振跃迁到导带。因此，在聚合物纳米复合材料中观察到的RSA高度归因于纳米复合材料的光限制能力。通过结构、振动、热学和线性光学性质支持和证明了这种NLO性质。

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引用次数: 0

ZnO and CuO/ZnO nanostructured thin films via thermal spray pyrolysis for ethanol sensing at room temperature: A cost-effective approach 室温下热喷雾热解ZnO和CuO/ZnO纳米结构薄膜用于乙醇传感：一种经济有效的方法

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

Physica B-condensed Matter

Pub Date : 2026-01-21 DOI: 10.1016/j.physb.2026.418300

Tusar Saha , Selina Akter Lucky , Mehnaz Sharmin , Jiban Podder

In response to the growing demand for efficient room-temperature gas sensors, this study explores the fabrication and characterization of ZnO nanostructured thin films (NTFs) and CuO/ZnO bilayer nanocomposite thin films (NCTFs) using a cost-effective thermal spray pyrolysis technique. Comprehensive analyses, including XRD with Rietveld refinement, FESEM, and UV–Vis spectroscopy, confirmed the crystalline phases, morphology, and optical properties of the films. ZnO films exhibited uniform nanoscale particles with 43.5 % porosity and a band gap of 3.12 eV, while CuO/ZnO films showed larger grains and a wider band gap of 3.85 eV. Gas sensing tests at 303 K revealed that ZnO films offered higher ethanol sensing responses with response and recovery times of 603 s and 217 s, respectively. ZnO thin films are highly suitable for room-temperature gas-sensing applications, whereas CuO/ZnO composite films exhibit superior performance with faster response (474 s) and recovery (225 s) times.

为了响应对高效室温气体传感器日益增长的需求，本研究探索了采用成本效益高的热喷雾热解技术制备ZnO纳米结构薄膜（NTFs）和CuO/ZnO双层纳米复合薄膜（NCTFs）的制备和表征。综合分析，包括XRD与Rietveld细化，FESEM和UV-Vis光谱，证实了薄膜的晶体相，形态和光学性质。ZnO薄膜具有均匀的纳米级颗粒，孔隙率为43.5%，带隙为3.12 eV，而CuO/ZnO薄膜晶粒较大，带隙为3.85 eV。在303 K下的气敏实验表明，ZnO薄膜具有较高的乙醇传感性能，响应时间和恢复时间分别为603 s和217 s。ZnO薄膜非常适合室温气敏应用，而CuO/ZnO复合薄膜具有更快的响应时间（474 s）和恢复时间（225 s）。

引用次数: 0

SiC/Ga2S3 heterostructures: A versatile platform for high-efficiency photovoltaics and photodetection SiC/Ga2S3异质结构：高效光伏和光探测的通用平台

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

Physica B-condensed Matter

Pub Date : 2026-01-20 DOI: 10.1016/j.physb.2026.418307

Jia-Wang Tan, Zi-Song Zhang, Ren Wen, Jia-Jian He, Yi-Bo Zhou, Xiaoqing Deng, Lin Sun

In recent decades, wide bandgap semiconductors have attracted considerable attention due to their unique electrical properties. This study focuses on two such materials, SiC and Ga₂S₃, and employs the generalized lattice matching (GLM) approach to construct two van der Waals heterostructures. Computational results indicate that both heterojunctions exhibit type II band alignment with different band gaps, 1.55 (2.13) eV for M1 and 0.55 (0.93) eV for M2 with PBE (HSE06) methods. The electronic properties of the heterojunctions, including bandgap magnitude (E_g), direct/indirect nature, and band alignment type (type II or type I), can be efficiently modulated through applied electric fields and vertical strain, enabling dynamic control over their functional behavior. Additionally, the heterojunction exhibits a high optical absorption coefficient exceeding 10⁵ and achieves a photoconversion efficiency of 21.11 %, while also satisfying the thermodynamic requirements for photocatalytic water splitting at pH = 0. These outstanding attributes underscore its strong potential for applications in photocatalytic water splitting, energy conversion, and storage, positioning it as a promising candidate material for high-performance optoelectronic devices and efficient photocatalysts.

近几十年来，宽带隙半导体以其独特的电学特性引起了人们的广泛关注。本研究以SiC和Ga2S3两种材料为研究对象，采用广义晶格匹配（GLM）方法构建了两种范德华异质结构。计算结果表明，采用PBE （HSE06）方法，两种异质结均表现为II型带向，带隙不同，M1为1.55 (2.13)eV， M2为0.55 (0.93)eV。异质结的电子特性，包括带隙大小（Eg）、直接/间接性质和带对准类型（II型或I型），可以通过外加电场和垂直应变有效地调制，从而实现对其功能行为的动态控制。此外，该异质结具有超过105的高光学吸收系数，光转换效率达到21.11%，同时满足pH = 0时光催化水分解的热力学要求。这些突出的特性强调了其在光催化水分解、能量转换和存储方面的强大应用潜力，使其成为高性能光电器件和高效光催化剂的有前途的候选材料。

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引用次数: 0

Investigation of layer-dependent electronic, optical and thermoelectric transport properties of α-In2Se3 based on first principles calculations 基于第一性原理计算的α-In2Se3层相关电子、光学和热电输运性质研究

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

Physica B-condensed Matter

Pub Date : 2026-01-20 DOI: 10.1016/j.physb.2026.418308

Chanchal Jeengar , Tahir Ahmad , Kajal Jindal , Anjali Sharma , Sonia Chahar Srivastava , Monika Tomar , Pradip Kumar Jha

Here, the electronic, optical and thermoelectric transport properties are studied using DFT for the bulk and the monolayer α-In₂Se₃. The electronic bandgap is observed to be 1.36 eV for the monolayer and 1.25 eV for the bulk α-In₂Se₃ using HSE06 hybrid functional. The optical properties such as the dielectric constant, absorption coefficient, refractive index, birefringence, reflectivity, energy loss functions and optical conductivity were also studied for the bulk and the monolayer of α-In₂Se₃. It was also observed that bulk α-In₂Se₃ exhibits a Seebeck coefficient of 850 μV/K and 1056 μV/K for monolayer α-In₂Se₃ at 300 K indicating it as a potential room temperature layered thermoelectric material. Further, the electronic part of figure of merit, ZT_e found to reach 103 for monolayer α-In₂Se₃ and 104 for bulk α-In₂Se₃ at 300 K. Further, the total figure of merit, ZT was found to be 1.64 for the n-type monolayer α-In₂Se₃ at 300 K. The present work highlights the promising application of α-In₂Se₃ in next generation sub-nm scale optoelectronic and thermoelectric devices.

本文利用离散傅里叶变换研究了体和单层α-In2Se3的电子、光学和热电输运性质。利用HSE06杂化函式，观察到单层α-In2Se3的电子带隙为1.36 eV，体α-In2Se3的电子带隙为1.25 eV。研究了α-In2Se3的介电常数、吸收系数、折射率、双折射、反射率、能量损失函数和光电导率等光学性质。体α-In2Se3在300 K时的塞贝克系数为850 μV/K，单层α-In2Se3的塞贝克系数为1056 μV/K，表明它是一种有潜力的室温层状热电材料。此外，中兴通讯发现，在300 K时，单层α-In2Se3的电子性能指数达到103，块状α-In2Se3达到104。此外，在300 K时，n型单层α-In2Se3的总品质值ZT为1.64。本研究强调了α-In2Se3在下一代亚纳米尺度光电和热电器件中的应用前景。

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