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Photocatalytic degradation of tetracycline using ZnO-modified Y2Ti2O7 nanoparticles zno修饰Y2Ti2O7纳米颗粒光催化降解四环素的研究
IF 3 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2026-02-01 Epub Date: 2025-11-30 DOI: 10.1016/j.micrna.2025.208508
Brahim Arfoy , Idris Khaddoudi , Leila Loubbidi , Mohammad Elmourabit , Oualid El Haddade , Ibrahim Allaoui , Abdelhadi El Hachmi , Mohamed Douma , El Hossain Chtoun
The persistence of tetracycline (TC) in aquatic environments necessitates the development of efficient photocatalysts. This work explores the photocatalytic potential of a defect-engineered pyrochlore solid solution, Y2-xTi2- x ZnxO7-5x/2 (YTZ), for this application. The YTZ material is characterized by intrinsic oxygen vacancies, which result from the aliovalent substitution of Ti4+ by Zn2+. Here, we demonstrate for the first time that these pre-existing defects play a crucial role in photocatalysis by acting as charge-trapping sites, effectively suppressing electron-hole recombination. Structural analyses confirmed the formation of a single-phase cubic pyrochlore where increasing Zn content systematically narrowed the optical band gap from 3.25 Y2Ti2O7 (YTZ0) to 3.10 eV the YTZ0.25 composition. The engineered defects act as crucial charge-trapping sites, effectively suppressing electron-hole recombination. This directly resulted in significantly enhanced photocatalytic activity. The optimized YTZ0.25 composition achieved 76 % TC degradation in 180 min, far surpassing the pristine material. The catalyst also showed excellent stability and reusability over four consecutive cycles (60.45 %). This work establishes aliovalent substitution in pyrochlores as a powerful and direct pathway to tune electronic properties and design efficient, defect-driven photocatalysts.
四环素(TC)在水生环境中的持久性要求开发高效的光催化剂。这项工作探索了缺陷工程焦绿盐固溶体Y2-xTi2- x ZnxO7-5x/2 (YTZ)的光催化潜力。YTZ材料的特征是由Ti4+被Zn2+取代而产生的固有氧空位。在这里,我们首次证明了这些预先存在的缺陷在光催化中起着至关重要的作用,它们作为电荷捕获位点,有效地抑制了电子-空穴复合。结构分析证实了单相立方焦绿石的形成,增加Zn含量系统地将光学带隙从3.25 Y2Ti2O7 (YTZ0)缩小到3.10 eV (YTZ0.25)。工程缺陷作为关键的电荷捕获位点,有效地抑制电子-空穴复合。这直接导致光催化活性显著增强。优化后的YTZ0.25组合物在180 min内对TC的降解率达到76%,远远超过原始材料。该催化剂在连续4次循环中表现出良好的稳定性和可重复使用性(60.45%)。这项工作建立了焦绿石的共价取代作为一种强大而直接的途径来调整电子性质和设计高效的、缺陷驱动的光催化剂。
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引用次数: 0
Influence of Mg doping on growth, structural, morphological, optical, and electrical properties of CuO thin films: Experimental and DFT studies Mg掺杂对CuO薄膜生长、结构、形态、光学和电学性能的影响:实验和DFT研究
IF 3 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2026-02-01 Epub Date: 2025-11-27 DOI: 10.1016/j.micrna.2025.208486
Mehnaz Sharmin , I.N. Esha , Tasnima Begum , Arafat Rahman , Kazi Hanium Maria
Nanostructured pristine and magnesium (Mg)-doped copper(II) oxide (CuO) films were prepared by the spray pyrolysis technique on glass substrates at an optimized temperature of 350 °C with the different Mg doping concentrations (i.e. 2, 4, and 6 at.%). X-ray diffraction analysis demonstrated that pristine and Mg-doped CuO thin films showed a monoclinic structure. The crystallite size increased from 9 to 14 nm after Mg doping, while the strain and dislocation density decreased. Field emission scanning electron microscopy images depicted the formation of nano-bar-shaped particles with irregular-sized clusters and cracks on the surface of the films. Energy dispersive X-ray analysis confirmed the inclusion of Mg into the CuO thin films. The optical band gap was found to decrease from 2.15 to 1.99 eV by Mg doping. The first-principle-based Density Functional Theory (DFT) calculations revealed an energy gap of 1.83 eV for pristine CuO, with significant changes in optical absorption for the doped samples.
采用喷雾热解技术,在350℃的优化温度下,在不同Mg掺杂浓度(2、4、6% at.%)下,在玻璃衬底上制备了纳米结构原始和镁(Mg)掺杂铜(II)氧化物(CuO)薄膜。x射线衍射分析表明,原始和掺杂mg的CuO薄膜呈单斜斜结构。Mg掺杂后晶粒尺寸由9 nm增大到14 nm,而应变和位错密度减小。场发射扫描电镜图像描绘了纳米条状颗粒的形成,薄膜表面有不规则大小的簇和裂缝。能量色散x射线分析证实了CuO薄膜中含有Mg。结果表明,Mg的掺杂使光学带隙从2.15 eV减小到1.99 eV。基于第一性原理的密度泛函理论(DFT)计算表明,原始CuO的能隙为1.83 eV,掺杂样品的光吸收发生了显著变化。
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引用次数: 0
Pattern-free, thermally stable, broadband ZrN/GZO metasurface solar absorber for high temperature applications 无模式,热稳定,宽带ZrN/GZO超表面太阳能吸收体高温应用
IF 3 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2026-02-01 Epub Date: 2025-11-16 DOI: 10.1016/j.micrna.2025.208456
Khaled Aliqab , Meshari Alsharari , Spyridon Nektarios Daskalakis , Ammar Armghan
This work presents a wideband, thermally stable, and high-emissivity solar absorber to operate under the high-temperature conditions. The periodic nanostructure of the device comprises square-shaped stacking layers made of high-temperature materials GZO and ZrN deposited on a SiO2 substrate backed with a tungsten (W) reflecting layer. The developed device exhibits a total emissivity of greater than 90 % across the wavelength range of 400–2400 nm and thermal radiation efficiency of 94 % at 1500 °C. The proposed structure has demonstrated exceptional performance at high-temperature operating conditions as a thermal emitter. Besides that, the proposed device shows excellent solar energy capturing ability, exhibits its solar spectra, and shows a nearly perfect match with the standard solar AM 1.5 model that makes it potentially useful for solar cell-based applications. Furthermore, the physics behind the high percentage of solar energy absorption in the structure was analyzed in terms of the surface electric field at selective wavelengths. Additionally, the proposed structure is insensitive to the polarization of the light due to its symmetric structure. Furthermore, it shows wide angular stability, which makes the proposed emitter useful for industrial applications such as seawater distillation, water distillation in remote areas, energy storage, and thermal applications, including solar photovoltaic-thermal (SPVT) systems.
本文提出了一种在高温条件下工作的宽带、热稳定、高发射率的太阳能吸收器。该器件的周期纳米结构包括由高温材料GZO和ZrN制成的方形堆叠层,这些堆叠层沉积在带有钨(W)反射层的SiO2衬底上。该器件在400-2400 nm波长范围内的总发射率大于90%,在1500℃时的热辐射效率为94%。所提出的结构在高温工作条件下作为热发射器表现出优异的性能。此外,所提出的装置显示出出色的太阳能捕获能力,展示了其太阳光谱,并显示出与标准太阳能AM 1.5模型几乎完美匹配,使其具有潜在的太阳能电池应用价值。此外,从选择波长的表面电场角度分析了结构中太阳能吸收率高的物理原因。此外,由于其对称结构,所提出的结构对光的偏振不敏感。此外,它具有广角稳定性,这使得所提出的发射器可用于工业应用,如海水蒸馏,偏远地区的水蒸馏,能源储存和热应用,包括太阳能光伏热(SPVT)系统。
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引用次数: 0
Comparative performance study on Mach-Zehnder interferometer fiber temperature sensors based on double convex-cones bridged by single-mode fiber and hollow-core fiber 基于单模光纤和空心芯光纤桥接双凸锥的Mach-Zehnder干涉仪光纤温度传感器性能比较研究
IF 3 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2026-02-01 Epub Date: 2025-11-19 DOI: 10.1016/j.micrna.2025.208472
Hongtao Dang , Xiyuan Zhu , Bingheng Yang , Jin Li
The compact fiber structural temperature sensors have been proposed and prepared through inserting one cut of single-mode fiber (SMF) or hollow-core fiber (HCF) between two convex-cone structures, which were fabricated by the arc discharging process in a common fiber splicer, and served as the splitting and interfering joint of the Mach-Zehnder interferometer. The temperature sensing performance for the two proposed SMF- or HCF-based double convex-cones structures have been experimentally demonstrated with the sensitivities of −0.072 nm/°C and 0.162 nm/°C, respectively. In comparison, the SMF-based double convex-cones structure performs a better stability in the interference spectrum; while the HCF-based double convex-cones structure has a higher sensitivity. To further improve the sensing performance of the HCF-based temperature sensor, the splicing quality at the interface between HCF and convex-cones should be optimized to eliminate the air tube deformation and reduce the splicing loss. The sensitive materials can be filling into the air core of HCF to improve the sensitivity. The proposed temperature sensors are easy to fabricated without using expensive special fibers or complex micro-machining process. Same to the common optical fiber sensors, this compact structure with input and output SMFs is easy to install and integrate into different devices and systems, suitable for harsh environments with high electromagnetic interference, high humidity, and limited space.
本文提出并制备了一种紧凑型光纤结构温度传感器,其方法是在普通光纤拼接机中用电弧放电工艺制成的两个凸锥结构之间插入一截单模光纤(SMF)或空心光纤(HCF),作为马赫-曾德干涉仪的劈裂和干涉接头。实验证明了两种基于SMF或hcf的双凸锥结构的温度传感性能,灵敏度分别为- 0.072 nm/°C和0.162 nm/°C。相比之下,基于smf的双凸锥结构在干涉谱上具有更好的稳定性;而基于hcf的双凸锥结构具有更高的灵敏度。为了进一步提高基于HCF的温度传感器的传感性能,需要优化HCF与凸锥界面处的拼接质量,消除空气管变形,减少拼接损失。可以将敏感材料填充到HCF的空气芯中,以提高灵敏度。该温度传感器易于制造,无需使用昂贵的特殊纤维或复杂的微加工工艺。与普通光纤传感器一样,该传感器结构紧凑,具有输入和输出smf,易于安装和集成到不同的设备和系统中,适用于高电磁干扰、高湿度和有限空间的恶劣环境。
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引用次数: 0
Finite element study of exciton energies and optical absorption in InAs/GaAs multi-quantum dots under electric fields 电场作用下InAs/GaAs多量子点激子能量和光吸收的有限元研究
IF 3 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2026-02-01 Epub Date: 2025-12-05 DOI: 10.1016/j.micrna.2025.208516
M. Jaouane , A. Ed-Dahmouny , H.M. Althib , A. Alkhaldi , R. Arraoui , A. Fakkahi , H. Azmi , A. Sali
This study provides a theoretical analysis of exciton energies and optical absorption coefficients in InAs/GaAs multi-quantum dots (MQDs) under the influence of external electric fields and structural variations. The calculations are performed within the effective mass approximation, taking into account both electron–heavy hole and electron–light hole excitons. The results show that for narrow barrier widths, exciton energies decrease with increasing electric field, whereas for wider barriers they display a non-monotonic dependence, governed by carrier spatial separation and the resulting changes in Coulomb interaction. Structural dimensions are also found to be critical: enlarging the quantum dot width (Ldx) causes a redshift in absorption peaks due to reduced confinement, while increasing the barrier width (Lbx) leads to a blueshift as a result of weaker electron–hole overlap. Moreover, when applying an electric field with either the barrier width fixed or the dot width fixed at 0.278aGaAs=3nm, a pronounced blueshift of absorption peaks emerges for both heavy and light holes, attributed to weakened Coulomb binding. Overall, the findings highlight that structural and electrical tuning offers an effective route to control excitonic properties, with promising implications for the development of InAs/GaAs MQD-based optoelectronic devices.
本研究从理论上分析了外电场和结构变化对InAs/GaAs多量子点(MQDs)激子能量和光吸收系数的影响。计算是在有效质量近似内进行的,同时考虑了电子重空穴和电子轻空穴激子。结果表明,当势垒宽度较窄时,激子能量随电场的增大而减小,而当势垒宽度较宽时,激子能量表现出非单调依赖性,受载流子空间分离和库仑相互作用变化的影响。结构尺寸也被发现是至关重要的:扩大量子点宽度(Ldx)导致吸收峰的红移,因为限制减少了,而增加势垒宽度(Lbx)导致蓝移,因为电子-空穴重叠减弱了。此外,当施加固定势垒宽度或固定点宽度为0.278aGaAs=3nm的电场时,由于库仑结合减弱,重孔和轻孔的吸收峰都出现了明显的蓝移。总体而言,研究结果强调结构和电调谐提供了控制激子特性的有效途径,对基于InAs/GaAs mqd的光电器件的开发具有重要意义。
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引用次数: 0
DFT/TD-DFT study on bonding, stability, and optical absorption of pentagonal bipyramidal REPb6− clusters (RE = Sc, Y, La–Nd) 五角形双锥体REPb6−簇(RE = Sc, Y, La-Nd)的成键、稳定性和光吸收的DFT/TD-DFT研究
IF 3 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2026-02-01 Epub Date: 2025-11-24 DOI: 10.1016/j.micrna.2025.208487
Wen-Hai Wu , Hui-Fang Li , Jia-Ming Zhang , Huai-Qian Wang
The introduction of rare earth atoms can enhance material properties through multiple mechanisms. First-principles calculations were used to investigate the structural, magnetic, and aromatic characteristics and the stability of the pentagonal bipyramidal REPb6 (RE = Sc, Y, La, Ce, Pr, Nd) cluster. Natural population and spin density analysis demonstrate that the 4f orbitals of RE atoms contribute predominantly to the clusters' magnetic moments. Ab initio molecular dynamics simulations and ultraviolet–visible absorption spectroscopy were used to further examine the global minimum structure's thermal stability and optical characteristics. Bonding analysis revealed the coexistence of steric effects, covalent interactions, and electrostatic forces within these configurations. Isochemical shielding surfaces and magnetic induction currents provided evidence of significant aromaticity in these clusters. These findings establish a key theoretical framework for designing and creating novel lead-based nanomaterials with tailored properties.
稀土原子的引入可以通过多种机制提高材料的性能。采用第一性原理计算研究了REPb6−(RE = Sc, Y, La, Ce, Pr, Nd)的结构、磁性和芳香特性及其稳定性。自然居群和自旋密度分析表明,稀土原子的4f轨道对团簇的磁矩起主要作用。利用从头算分子动力学模拟和紫外-可见吸收光谱进一步研究了全局最小结构的热稳定性和光学特性。化学键分析揭示了在这些构型中空间效应、共价相互作用和静电力的共存。等化学屏蔽表面和磁感应电流为这些簇提供了显著芳香性的证据。这些发现为设计和制造具有定制性能的新型铅基纳米材料建立了关键的理论框架。
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引用次数: 0
Density functional theory study of dissolved gas adsorption and sensing behavior of antimonene in transformer oil 变压器油中溶解气体对锑烯的吸附和传感行为的密度泛函理论研究
IF 3 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2026-02-01 Epub Date: 2025-11-26 DOI: 10.1016/j.micrna.2025.208491
Saleh S. Alarfaji , Fatima Khalid , Maila Yaseen , Shanza Nawaz , Swera Khalid , Muhammad Isa Khan
This study utilizes Density Functional Theory (DFT) to explore the interactions between pristine antimonene and several dissolved gases typically found in transformer oil. The results indicate that while the semiconducting properties of antimonene are retained after gas adsorption, its band gap undergoes a noticeable reduction. Gases such as C2H6, CH4, H2, and CO primarily exhibit physisorption, whereas C2H2 and C2H4 interact more strongly through chemisorption. Among the gases studied, C2H4 displays the strongest adsorption with an energy of −2.8918 eV, while CO shows the weakest interaction at −0.0465 eV. A thorough evaluation, covering adsorption energy, charge transfer, band structure, density of states (DOS), changes in work function, sensing performance, electron localization function (ELF), and recovery time, was conducted to assess the gas sensing potential of antimonene. Recovery times of 12.768 s for C2H2, 5.78 s for CH4, and 1.149 s for H2 highlight its responsiveness. Additionally, molecular dynamics simulations confirm the material's structural integrity following gas exposure. These results highlight antimonene's promise as a robust two-dimensional material for gas detection in insulating oil environments.
本研究利用密度泛函理论(DFT)来探索原始锑烯与变压器油中常见的几种溶解气体之间的相互作用。结果表明,气体吸附后的锑烯在保留半导体性质的同时,其带隙明显减小。气体如C2H6、CH4、H2和CO主要表现为物理吸附,而C2H2和C2H4通过化学吸附更强烈地相互作用。C2H4的吸附能最强,为- 2.8918 eV; CO的吸附能最弱,为- 0.0465 eV。从吸附能、电荷转移、能带结构、态密度(DOS)、功函数变化、传感性能、电子定位函数(ELF)和恢复时间等方面对锑烯的气敏潜力进行了全面评估。C2H2的恢复时间为12.768 s, CH4的恢复时间为5.78 s, H2的恢复时间为1.149 s。此外,分子动力学模拟证实了气体暴露后材料的结构完整性。这些结果突出了锑烯作为一种强大的二维材料在绝缘油环境中进行气体检测的前景。
{"title":"Density functional theory study of dissolved gas adsorption and sensing behavior of antimonene in transformer oil","authors":"Saleh S. Alarfaji ,&nbsp;Fatima Khalid ,&nbsp;Maila Yaseen ,&nbsp;Shanza Nawaz ,&nbsp;Swera Khalid ,&nbsp;Muhammad Isa Khan","doi":"10.1016/j.micrna.2025.208491","DOIUrl":"10.1016/j.micrna.2025.208491","url":null,"abstract":"<div><div>This study utilizes Density Functional Theory (DFT) to explore the interactions between pristine antimonene and several dissolved gases typically found in transformer oil. The results indicate that while the semiconducting properties of antimonene are retained after gas adsorption, its band gap undergoes a noticeable reduction. Gases such as C<sub>2</sub>H<sub>6</sub>, CH<sub>4</sub>, H<sub>2</sub>, and CO primarily exhibit physisorption, whereas C<sub>2</sub>H<sub>2</sub> and C<sub>2</sub>H<sub>4</sub> interact more strongly through chemisorption. Among the gases studied, C<sub>2</sub>H<sub>4</sub> displays the strongest adsorption with an energy of −2.8918 eV, while CO shows the weakest interaction at −0.0465 eV. A thorough evaluation, covering adsorption energy, charge transfer, band structure, density of states (DOS), changes in work function, sensing performance, electron localization function (ELF), and recovery time, was conducted to assess the gas sensing potential of antimonene. Recovery times of 12.768 s for C<sub>2</sub>H<sub>2</sub>, 5.78 s for CH<sub>4</sub>, and 1.149 s for H<sub>2</sub> highlight its responsiveness. Additionally, molecular dynamics simulations confirm the material's structural integrity following gas exposure. These results highlight antimonene's promise as a robust two-dimensional material for gas detection in insulating oil environments.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"210 ","pages":"Article 208491"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145624435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Density functional theory-driven insights into the characteristics of Se-doped zirconia 密度泛函理论驱动对掺硒氧化锆特性的洞察
IF 3 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2026-02-01 Epub Date: 2025-11-27 DOI: 10.1016/j.micrna.2025.208494
Bassam Thaban , Mustafa Kareem , Rusul A. Najem , Rasheed Lateef Jawad
First-principles density functional theory (DFT) calculations were performed to elucidate how substitutional selenium (Se) alters the electronic and optical responses of cubic ZrO2. After establishing robust numerical settings via systematic convergence tests (plane-wave cutoff and Monkhorst–Pack k-mesh), we relaxed the pristine lattice and then examined Se-doped supercells across multiple compositions. Band structures and total and partial densities of states (TDOS/PDOS) reveal a progressive narrowing of the bandgap with increasing Se content, driven by enhanced Se-p contributions near the valence and conduction edges. Concomitantly, the real and imaginary parts of the dielectric function, the absorption coefficient α(ω), and the refractive index n(ω) exhibit trends consistent with the Penn relation, i.e., larger low-energy optical response as the gap decreases. While absolute Perdew–Burke–Ernzerhof (PBE) gaps are underestimated, as is well known, so we focus on reliable composition-dependent trends. The total-energy evolution and modest lattice expansion indicate that Se incorporation is energetically plausible within the investigated range. Additionally, Se doping provides electronic re-hybridization that tunes absorption behavior toward lower photon energies. Complementary elastic-constant calculations for pristine and 25 % Se-doped ZrO2 confirm that the cubic phase remains mechanically stable up to the highest Se-doping level investigated.
采用第一性原理密度泛函理论(DFT)计算了取代硒(Se)如何改变立方ZrO2的电子和光学响应。在通过系统收敛测试(平面波截止和Monkhorst-Pack k-mesh)建立稳健的数值设置后,我们放松了原始晶格,然后检查了多种成分的硒掺杂超级电池。能带结构、总态密度和部分态密度(TDOS/PDOS)显示,在价边和导边附近Se-p贡献增强的驱动下,随着Se含量的增加,带隙逐渐缩小。同时,介电函数的实部和虚部、吸收系数α(ω)和折射率n(ω)表现出与Penn关系一致的趋势,即随着间隙的减小,低能光学响应增大。众所周知,Perdew-Burke-Ernzerhof (PBE)的绝对差距被低估了,因此我们关注的是可靠的成分依赖趋势。总能量演化和适度的晶格扩展表明,在所研究的范围内,Se的掺入在能量上是合理的。此外,硒掺杂提供了电子再杂化,使吸收行为向低光子能量方向调整。对原始ZrO2和25% se掺杂ZrO2的互补弹性常数计算证实,在所研究的最高se掺杂水平下,立方相仍然保持机械稳定。
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引用次数: 0
Strain and excitonic properties in AlGaN and BGaN multistacked quantum dots for UV-C emission at 222 nm AlGaN和BGaN多层量子点在222 nm UV-C发射中的应变和激子性质
IF 3 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2026-02-01 Epub Date: 2025-11-22 DOI: 10.1016/j.micrna.2025.208478
Mouna Bennour , Noureddine Chaaben
In this study, we theoretically investigate the strain and optical properties of BGaN and AlGaN quantum dots (QDs) through numerical modeling. The effects of wetting layer thickness, spacer layer, and Al or B composition on strain, piezoelectric fields, and optical response are analyzed. Although we employed an effective mass single particle approach typically valid in the strong-confinement regime of isolated QDs. Our results reveal a transition from strong confinement in single QDs to intermediate and weak confinement regimes in vertically coupled QDs. This trend emphasizes the growing importance of electron-hole correlations in these configurations and highlights the need to explicitly include excitonic effects for accurate modeling of stacked or weakly coupled QDs. The emission wavelength is found to be highly sensitive to QD composition, with minimal dependence on the barrier composition or wetting layer thickness. Gaussian-modeled size dispersion (20 % height, 50 % diameter) leads to significant inhomogeneous broadening, while a vertical size gradient (ΔR = 1–1.5 nm) shifts emission energies and slightly delocalizes electron wavefunctions, without affecting the piezoelectric potential. Single QDs exhibit a localized piezoelectric field peaking at ∼1.45 V, whereas multistacked QDs display an oscillatory, layer-dependent field reaching 2.1 V, enhancing the quantum-confined Stark effect. Additionally, BGaN QDs show superior strain relaxation on BN substrates compared to AlN. These findings highlight the potential of B 0.94Ga 0.06N/BN QDs to emit at 222 nm, a wavelength with germicidal applications.
在本研究中,我们通过数值模拟从理论上研究了BGaN和AlGaN量子点(QDs)的应变和光学特性。分析了润湿层厚度、间隔层厚度和Al或B成分对应变、压电场和光学响应的影响。虽然我们采用了有效的质量单粒子方法,通常在孤立量子点的强约束制度下有效。我们的研究结果揭示了从单量子点的强约束到垂直耦合量子点的中间和弱约束的转变。这一趋势强调了这些构型中电子-空穴相关性的重要性,并强调了为了精确地模拟堆叠或弱耦合的量子点,需要明确地包括激子效应。发现发射波长对量子点组成高度敏感,对势垒组成或润湿层厚度的依赖最小。高斯模型尺寸色散(20%高度,50%直径)导致明显的非均匀展宽,而垂直尺寸梯度(ΔR = 1-1.5 nm)会使发射能量发生位移,并使电子波函数稍微离域,但不会影响压电电位。单量子点表现出局部压电场峰值在1.45 V,而多堆叠量子点表现出振荡,层相关的场达到2.1 V,增强了量子受限的斯塔克效应。此外,与AlN相比,BGaN量子点在BN衬底上表现出更好的应变松弛。这些发现突出了B 0.94Ga 0.06N/BN量子点在222nm(杀菌应用波长)发射的潜力。
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引用次数: 0
Structural insights into cobalt-doped ZnO nanostructures for enhanced formaldehyde sensing and stability 钴掺杂ZnO纳米结构对甲醛传感和稳定性增强的结构见解
IF 3 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2026-02-01 Epub Date: 2025-11-22 DOI: 10.1016/j.micrna.2025.208483
Himabindu Bantikatla , Nagaraju P. , S.M.P. Latha Devi N. , Rama Krishna Chava , Sathish B. , Abhiram N.
Doping, crystallinity, surface area, and porosity have a significant impact on the interaction of gas molecules with metal oxide sensing layers. Herein, we attempted to design cobalt-doped Zinc oxide (Co-doped ZnO/CZO) nanoparticles for the detection of the hazardous indoor air pollutant formaldehyde (HCHO) at room temperature (27°C). The optimized Co-doping in ZnO reveals improved structural and morphological features with favourable porosity. HCHO sensing tests indicated that the CZO sensor device displayed the highest sensitivity to 5 ppm HCHO, with fast recovery and response times of 37 s and 42 s, respectively. Furthermore, the sensor exhibited excellent long-term stability, maintaining consistent performance over a period of 30 days without significant degradation. These findings highlight the effectiveness of Cobalt doping and porosity in enhancing ZnO gas-sensing performance and suggest its suitability for cost-effective and reliable HCHO sensors in indoor air quality monitoring.
掺杂、结晶度、比表面积和孔隙度对气体分子与金属氧化物感测层的相互作用有重要影响。在此,我们试图设计钴掺杂氧化锌(co -掺杂ZnO/CZO)纳米颗粒,用于在室温(27°C)下检测室内有害空气污染物甲醛(HCHO)。优化后的共掺杂ZnO的结构和形态特征得到改善,孔隙率良好。HCHO传感试验表明,CZO传感器器件对5 ppm HCHO的灵敏度最高,恢复速度快,响应时间分别为37 s和42 s。此外,该传感器表现出优异的长期稳定性,在30天内保持一致的性能,没有明显的退化。这些发现突出了钴掺杂和孔隙度在增强ZnO气敏性能方面的有效性,并表明其适合于成本效益高且可靠的HCHO传感器用于室内空气质量监测。
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引用次数: 0
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