Journal of Physics and Chemistry of Solids最新文献_第8页

Design and numerical optimization of an all-perovskite CsPbI3/CsSnGeI3/CsSnI3 triple-junction solar cell via SCAPS-1D simulation 基于SCAPS-1D模拟的全钙钛矿CsPbI3/CsSnGeI3/ cssnni3三结太阳能电池设计与数值优化

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-12-27 DOI: 10.1016/j.jpcs.2025.113503

Mahmud Syeed , Shamim Reza , Arif Ahammad , Md Mohsinur Rahman Adnan

Research into an efficient, stable solar device has been going for a long time. Materials such as Cesium Lead Iodide (CsPbI₃), mixed chalcogenide (CZTSSe), Cesium Tin Iodide (CsSnI₃), Cesium Tin Germanium Iodide (CsSnGeI₃) and Copper Indium Gallium Selenide (CIGS) are promising thin-film absorber materials offering tunable bandgaps, strong light absorption, and potential for high-efficiency, stable, and eco-friendly solar cell applications, making them valuable candidates for next-generation solar cell technologies. This work numerically simulated novel all-perovskite triple absorber solar cell device employing CsPbI₃, CsSnGeI₃, and CsSnI₃ as the active layers. This study analyzes the effects of absorber thickness, the influence of total defect density, working temperature, the impact of series and shunt resistance, and various electron and hole transport materials on the performance of photovoltaic devices. After researching a variety of distinct arrangements of triple absorber solar cells structures, it was realized that the all-perovskite: FTO/WS

_{2}

/CsPbI₃/CsSnGeI₃/CsSnI₃/NiOx/Au cell configuration exhibited the best overall performance with an open circuit voltage (Voc) at 1.21 V, a short circuit current density (Jsc) at 34.35 mA/cm

^{2}

, a FF at 87.04%, and PCE at 36.11%. The optimal absorber thicknesses for all three active layers were found to be

0.30 μ m

,

0.45 μ m

,

0.90 μ m

respectively. This PSC structure showed exceptional thermal stability (

<

0.07%/K degradation of PCE at 350 K) but was sensitive to high series and low shunt resistance. Anode material with work functions

>

5.20 eV is suitable for the device.

对高效、稳定的太阳能装置的研究已经进行了很长时间。碘化铯铅（CsPbI3）、混合硫族化物（CZTSSe）、碘化铯锡（CsSnI3）、碘化铯锡锗（CsSnGeI3）和硒化铜铟镓（CIGS）等材料是很有前途的薄膜吸收材料，具有可调带隙、强光吸收、高效、稳定、环保的太阳能电池应用潜力，是下一代太阳能电池技术的宝贵候选材料。本文对采用CsPbI3、CsSnGeI3和CsSnI3作为活性层的新型全钙钛矿三重吸收体太阳能电池装置进行了数值模拟。本研究分析了吸收剂厚度、总缺陷密度的影响、工作温度、串联和并联电阻的影响以及各种电子和空穴输运材料对光伏器件性能的影响。在研究了多种不同的三吸收剂太阳能电池结构后，发现全钙钛矿：FTO/WS2/CsPbI3/CsSnGeI3/CsSnI3/NiOx/Au电池结构表现出最佳的综合性能，开路电压（Voc）为1.21 V，短路电流密度（Jsc）为34.35 mA/cm2， FF为87.04%，PCE为36.11%。三种活性层的最佳吸收层厚度分别为0.30μm、0.45μm和0.90μm。这种PSC结构表现出优异的热稳定性（在350 K时PCE的降解率为0.07%/K），但对高串联和低分流电阻敏感。工作功能>；5.20 eV的负极材料适用于该器件。

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引用次数: 0

Exploring the structure, hydrogen storage capacity, dehydrogenated energy, electronic and optical properties of B-N-H hydrides for hydrogen storage 探索B-N-H氢化物的结构、储氢能力、脱氢能、电子和光学性质

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-12-27 DOI: 10.1016/j.jpcs.2025.113508

Feihong Yang, Yong Pan

To search for hydrogen storage material with high hydrogen storage capacity, the structure stability, hydrogen storage capacity, dehydrogenation energy, electronic and optical properties of four B-N-H hydrides are investigated by using first-principles calculations. The result shows that four B-N-H hydrides are thermodynamic stability. The calculated hydrogen storage capacity is 6.28 wt% for B₉N₄H₁₁, 8.3 wt% for B₈NH₁₀, 11.6 wt% for B₃NH₇ and 12.2 wt% for B₃N₃H₁₂. In particular, the hydrogen storage capacity of B₃NH₇ and B₃N₃H₁₂ increases by about 51.4 % and 59.3 % in comparison to MgH₂. Essentially, the high hydrogen storage capacity of B₃NH₇ and B₃N₃H₁₂ is related to the formation of [BH₂] in B₃NH₇, [BH₂] and [NH₂] groups in B₃N₃H₁₂. Furthermore, it is found that B₃NH₇ has low energy cost for H-desorption compared to the other B-N-H hydrides. In addition, B₉N₄H₁₁, B₃NH₇ and B₃N₃H₁₂ hydrides show wide band gap because of band separation of H-s state, B-2p state and N-2p state near Fermi level (E_F). The semiconductor and insulator properties of these B-N-H hydrides are demonstrated by the dielectric function.

为了寻找具有高储氢容量的储氢材料，采用第一性原理计算方法研究了4种B-N-H氢化物的结构稳定性、储氢容量、脱氢能、电子和光学性质。结果表明，四种B-N-H氢化物具有热力学稳定性。计算得到的储氢量B9N4H11为6.28 wt%， B8NH10为8.3 wt%， B3NH7为11.6 wt%， B3N3H12为12.2 wt%。其中，与MgH2相比，B3NH7和B3N3H12的储氢容量分别提高了51.4%和59.3%。本质上，B3NH7和B3N3H12的高储氢能力与B3NH7中[BH2]、B3N3H12中[BH2]和[NH2]基团的形成有关。此外，与其他B-N-H氢化物相比，B3NH7具有较低的氢脱附能量成本。此外，B9N4H11、B3NH7和B3N3H12氢化物在费米能级（EF）附近由于H-s态、B-2p态和N-2p态的能带分离而表现出较宽的能带隙。这些B-N-H氢化物的半导体和绝缘体性质通过介电函数得到证明。

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引用次数: 0

Evaluating the performance of CsSnI3/CsSnBr3 bilayer heterostructure for efficient charge transport in perovskite solar cells: An integrated experimental and DFT study 钙钛矿太阳能电池中cssn3 /CsSnBr3双层异质结构的高效电荷输运性能评价：综合实验和DFT研究

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-12-27 DOI: 10.1016/j.jpcs.2025.113498

Joy Sarkar, Suman Chatterjee

Despite achieving remarkable progress with a phenomenal rise in power conversion efficiency (PCE) from 3.8 % to 27 %, Pb-based perovskite solar cells (PSCs) face a significant hurdle for commercialization due to the inherent toxicity of lead. Scientists have been working on several lead-free alternatives to address this concern. Among these, CsSnI₃ has emerged as a highly promising candidate due to its improved thermal stability, low exciton binding energy, and suitable bandgap, which is preferable for solar energy absorption. This work introduces an innovative approach harnessing the potential of CsSnBr₃ to create an efficient type-II CsSnI₃-based heterostructure, denoted as CsSnI₃/CsSnBr₃. The incorporation of the heterostructure in the PSCs resulted in a significant enhancement in PCE, increasing from 6.09 % for the single CsSnI₃-based PSC to 8.43 %. CsSnBr₃'s wider bandgap and higher electronegativity make it a promising candidate for tailoring the bandgap of CsSnI₃/CsSnBr₃, thereby optimizing solar absorption. We employed several conventional experiments alongside density functional theory (DFT) calculations to thoroughly evaluate the device performance. This study shows improved optical absorption, charge transfer, structural stability, and photovoltaic performance for the CsSnI₃/CsSnBr₃ bilayer heterostructure (BH) PSC, indicating its potential as a lead-free, more environmentally friendly perovskite device.

尽管在功率转换效率（PCE）从3.8%提高到27%方面取得了显著进展，但由于铅的固有毒性，铅基钙钛矿太阳能电池（PSCs）在商业化方面面临着重大障碍。科学家们一直在研究几种无铅替代品来解决这一问题。其中，CsSnI3因其具有较好的热稳定性、较低的激子结合能和合适的带隙，更适合太阳能吸收而成为极具前景的候选材料。这项工作介绍了一种利用CsSnBr3的潜力来创建高效的基于CsSnBr3的ii型异质结构的创新方法，称为cssn3 /CsSnBr3。异质结构的加入导致PCE显著增强，从单一的cssni3基PSC的6.09%增加到8.43%。CsSnBr3更宽的带隙和更高的电负性使其成为裁剪CsSnBr3 /CsSnBr3带隙从而优化太阳能吸收的有希望的候选材料。我们采用了几种常规实验以及密度泛函理论（DFT）计算来彻底评估器件的性能。该研究表明，cssn3 /CsSnBr3双层异质结构（BH） PSC的光吸收、电荷转移、结构稳定性和光伏性能均有所改善，表明其作为无铅、更环保的钙钛矿器件的潜力。

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引用次数: 0

Interface engineered MoS2 based nanoheterostructures as efficient photocatalysts and catalysts for organic pollutant remediation 界面工程二硫化钼纳米异质结构作为高效光催化剂和有机污染物修复催化剂

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-12-27 DOI: 10.1016/j.jpcs.2025.113499

Arivalagan Vaiyapuri , Varun Prasath Padmanabhan , Kosiha Arumugam , Daniel Abraham Solomon , Nagaraj Basavegowda , Kwang-Hyun Baek

In this study, a MoS₂/Cu₂O nanoheterostructure was synthesized and evaluated for its photocatalytic performance in the degradation of hazardous organic dyes, namely Rhodamine B (RhB), Bromophenol Blue (BpB), and 4-nitrophenol (4NP). The composite was fabricated by hydrothermally synthesized MoS₂ combined with Cu₂O nanoparticles under controlled conditions. Structural and morphological analyses via X-ray diffraction, Field emission scanning electron microscopy, transmission electron microscopy, atomic fluorescence microscopy, Fourier transform infra-red spectroscopy and Raman spectroscopy confirmed the successful formation of a well-integrated heterostructure. Ultra violet diffuse reflectance spectral analysis revealed bandgap energies of 2.09 eV for MoS₂ (molybdenum disulfide) and 1.82 eV for Cu₂O (cuprous oxide). The optimized MoS₂/Cu₂O composite exhibited a significant enhancement in photocatalytic activity, for Rhodamine B, and Bromophenol Blue under irradiation of 420 nm wavelength of light. The catalytic reduction of 4-nitrophenol by sodium borohydride (NaBH₄) was efficiently facilitated by a MoS₂/Cu₂O nanoheterostructure, demonstrating enhanced electron transfer capabilities and high catalytic activity. The degradation kinetics followed the Langmuir–Hinshelwood pseudo-first-order model. The mechanism is attributed to a Z-scheme electron transfer mechanism, in which the photoexcited electrons in Cu₂O recombine with holes in MoS₂, allowing the retention of active charge carriers. The degradation of RhB, BpB and 4NP followed pseudo first order kinetics with rate constant values of 0.0919 min⁻¹, 0.0955 min⁻¹ and 0.27 min⁻¹ respectively. Superoxide radicals (^•O₂⁻) were identified as the primary reactive species responsible for dye degradation. The composite also showed excellent stability and reusability over multiple cycles. These results demonstrate that the MoS₂/Cu₂O heterostructure is a promising photocatalyst for wastewater treatment applications.

本研究合成了MoS2/Cu2O纳米异质结构，并评价了其光催化降解罗丹明B （RhB）、溴酚蓝（BpB）和4-硝基苯酚（4NP）等有害有机染料的性能。在可控条件下，水热合成二硫化钼与纳米Cu2O结合制备了该复合材料。通过x射线衍射、场发射扫描电子显微镜、透射电子显微镜、原子荧光显微镜、傅里叶变换红外光谱和拉曼光谱等对其进行结构和形态分析，证实了该异质结构的成功形成。紫外漫反射光谱分析显示，MoS2（二硫化钼）和Cu2O（氧化亚铜）的带隙能分别为2.09 eV和1.82 eV。优化后的MoS2/Cu2O复合材料在420 nm光照射下对罗丹明B和溴酚蓝的光催化活性显著增强。MoS2/Cu2O纳米异质结构有效地促进了硼氢化钠（NaBH4）对4-硝基苯酚的催化还原，表现出增强的电子转移能力和较高的催化活性。降解动力学遵循Langmuir-Hinshelwood伪一阶模型。该机制归因于Z-scheme电子转移机制，其中Cu2O中的光激发电子与MoS2中的空穴重新结合，允许保留活性电荷载流子。RhB、BpB和4NP的降解符合准一级动力学，速率常数分别为0.0919 min−1、0.0955 min−1和0.27 min−1。超氧自由基（•O2−）被确定为染料降解的主要活性物质。该复合材料在多次循环中也表现出优异的稳定性和可重用性。这些结果表明，MoS2/Cu2O异质结构是一种很有前途的废水处理光催化剂。

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引用次数: 0

A first-principles study of the MoSeS/Hf2CO2 heterojunction for enhanced photocatalytic water splitting MoSeS/Hf2CO2异质结增强光催化水分解的第一性原理研究

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-12-27 DOI: 10.1016/j.jpcs.2025.113505

Jing Tian, Xiang Ye

This study proposes and examines a novel van der Waals (vdW) heterojunction photocatalyst composed of Janus MoSeS and Hf₂CO₂ MXene by density functional theory-based first-principles calculations. Our computational findings indicate that the MoSeS/Hf₂CO₂ heterojunction possesses a stable type-II energy band alignment, where MoSeS dominates the valence band maximum (VBM), while Hf₂CO₂ dominates the minimum of the conduction band (CBM), efficiently facilitating the spatial segregation of electrons and holes generated by photolysis. The established band-edge positions encompass the water redox potentials, signifying its thermodynamic feasibility for water splitting. The heterostructure exhibits excellent carrier mobility, with hole mobility (∼1397 cm² V⁻¹ s⁻¹) significantly exceeding electron mobility (∼39 cm² V⁻¹ s⁻¹), which is highly beneficial for suppressing radiative recombination. Additionally, we demonstrate that applying a 4 % biaxial tensile strain optimizes its photocatalytic performance: it widens the bandgap, enhances visible-light absorption, and increases the projected solar-to-hydrogen (STH) conversion efficiency to an estimated 44.38 %.This study provides theoretical insights for the design and fabrication of unique, highly efficient 2D heterojunction photocatalysts intended for renewable hydrogen production.

本研究通过密度泛函理论的第一性原理计算，提出并研究了一种由Janus MoSeS和Hf2CO2 MXene组成的新型van der Waals （vdW）异质结光催化剂。计算结果表明，MoSeS/Hf2CO2异质结具有稳定的ii型能带取向，其中MoSeS主导价带最大值（VBM），而Hf2CO2主导导带最小值（CBM），有效地促进了光解产生的电子和空穴的空间偏析。建立的带边位置包含了水的氧化还原电位，表明了水裂解的热力学可行性。异质结构表现出优异的载流子迁移率，空穴迁移率（~ 1397 cm2 V−1 s−1）显著超过电子迁移率（~ 39 cm2 V−1 s−1），这对抑制辐射复合非常有利。此外，我们证明，施加4%的双轴拉伸应变优化了其光催化性能：它拓宽了带隙，增强了可见光吸收，并将预计的太阳能到氢（STH）的转换效率提高到约44.38%。该研究为设计和制造独特的、高效的用于可再生氢生产的二维异质结光催化剂提供了理论见解。

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引用次数: 0

A Bifunctional ZrS2/SrTiO3@NCNT nanocomposite for advanced supercapattery and ultrasensitive electrochemical detection 用于先进超级电池和超灵敏电化学检测的双功能ZrS2/SrTiO3@NCNT纳米复合材料

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-12-26 DOI: 10.1016/j.jpcs.2025.113500

Hasan B. Albargi , Summaira khan , Mohammed E. Abaker , M.W. Iqbal , Manoj Kumar , Muhammad Arslan Sunny , Muhammad Ashraf , Abhinav Kumar , Tasawar Ali , Ankit Dilipkumar Oza

To enhance the electrolytic stability, zirconium disulfide (ZrS₂) and strontium titanate (SrTiO₃) nanoparticles were incorporated into nitrogen-doped carbon nanotubes (NCNT), resulting in a novel ZrS₂/SrTiO₃@NCNT. Surface and structural analysis, along with electrolytic measurements, confirmed strong synergistic interactions. These interactions increased the ZrS₂/SrTiO₃@NCNT crystallinity and charge storage performances. Electroclytic performances were analytically calculated in a 3 M KOH electrolyte using cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and galvanostatic charge-discharge (GCD). The ZrS₂/SrTiO₃@NCNT//AC electrode revealed a specific capacity Qs of 285 C/g at a current density of 1 A/g. The combined material retained 84.9 % of its capacity retention over 10000 charge-discharge cycles at 1 A/g, signifying superior cycling stability. Moreover, it reveals a higher energy density (E_d) of 77.5 Wh/kg and a power density (P_d) of 1280 W/kg. Such outcomes foreground the potential of ZrS₂/SrTiO₃@NCNT heterostructure as a next-generation electrode material, providing a scalable and cost-effective pathway for the formation of multi-component systems and high-performance in advanced electrochemical energy storage technologies.

为了提高电解稳定性，将二硫化锆（ZrS2）和钛酸锶（SrTiO3）纳米颗粒掺入氮掺杂碳纳米管（NCNT）中，得到了新型的ZrS2/SrTiO3@NCNT。表面和结构分析，以及电解测量，证实了强大的协同作用。这些相互作用提高了ZrS2/SrTiO3@NCNT的结晶度和电荷存储性能。采用循环伏安法（CV）、电化学阻抗谱法（EIS）和恒流充放电法（GCD）对3 M KOH电解质的电解性能进行了分析计算。ZrS2/SrTiO3@NCNT//交流电极在电流密度为1 a /g时的比容量Qs为285 C/g。在1 A/g的充放电循环中，复合材料在10000次充放电循环中保留了84.9%的容量，表明了优越的循环稳定性。此外，它显示出更高的能量密度（Ed）为77.5 Wh/kg，功率密度（Pd）为1280 W/kg。这些结果为ZrS2/SrTiO3@NCNT异质结构作为下一代电极材料的潜力提供了前景，为形成多组分体系和高性能的先进电化学储能技术提供了可扩展和经济有效的途径。

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引用次数: 0

Effect of GaN crystal phase and dielectric environment on phonon-drag thermopower in MLG-GaN-BLG heterostructures GaN晶体相位和介电环境对MLG-GaN-BLG异质结构声子-拖热性能的影响

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-12-26 DOI: 10.1016/j.jpcs.2025.113491

Tran Trong Tai , Truong Van Tuan , Nguyen Duy Vy

We investigate the phonon-drag thermopower in asymmetric MLG-GaN-BLG double-layer structures on dielectric substrates h-BN, Al

_{2}

O

_{3}

, and HfO

_{2}

, with GaN in wurtzite and zincblende phases. The model incorporates acoustic deformation-potential (acDP) and piezoelectric (acPE) scattering, remote optical (SO) phonons, and intra/interlayer electronic screening within the static RPA framework. The results reveal a small low-temperature dip originating from the Bloch–Grüneisen to equipartition transition in acoustic phonon scattering. The phonon-drag thermopower decreases with carrier density at low temperatures but increases at higher temperatures, rises and quickly saturates with interlayer spacing, and is consistently higher for the wurtzite phase than for zincblende. In asymmetric density configurations, the layer with higher carrier density dominates, although the overall magnitude differs little from the symmetric case. Strongly polar dielectrics such as Al

_{2}

O

_{3}

and HfO

_{2}

significantly enhance the SO contribution, whereas for h-BN it is negligible. This work develops a unified model that simultaneously captures the effects of GaN phase, dielectric environment, and carrier-density asymmetry in MLG-GaN-BLG heterostructures, providing an integrated understanding of the governing phonon mechanisms and tunable phonon-drag Seebeck effects in hybrid 2D systems.

我们研究了不对称MLG-GaN-BLG双层结构在h-BN、Al2O3和HfO2介质衬底上的声子-拖热性能，其中GaN处于纤锌矿和锌闪锌矿相。该模型在静态RPA框架内结合了声学变形势（acDP）和压电（acPE）散射、远程光学（SO）声子和层内/层间电子筛选。结果表明，声子散射中有一个由布洛赫-格力尼森向均分转变的小低温倾降。声子-拖热功率在低温下随载流子密度的增大而减小，在高温下随载流子密度的增大而增大，随层间距的增大而增大并迅速饱和，并且在细锌矿相中始终高于锌闪锌矿相。在非对称密度配置中，载流子密度较高的层占主导地位，尽管总体大小与对称情况相差不大。强极性介质如Al2O3和HfO2显著提高了SO的贡献，而对于h-BN则可以忽略不计。这项工作开发了一个统一的模型，同时捕获了MLG-GaN-BLG异质结构中GaN相位、介电环境和载流子密度不对称的影响，从而提供了对混合二维系统中控制声子机制和可调声子拖塞贝克效应的综合理解。

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引用次数: 0

Orbital overlap energy explains phase diagrams of transition metal compounds 轨道重叠能解释过渡金属化合物的相图

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-12-25 DOI: 10.1016/j.jpcs.2025.113495

Shapiullah B. Abdulvagidov, Belal Sh Abdulvagidov

The nature of the solid-state phase diagram is a Grand Challenge. Cold and pressure condense gas into liquid and then into solid. van der Waals explained the gas-liquid diagram with the volume of the molecules and attraction between them. However, he was silent on how the solid behaves. As far as we know, the phase diagram of a solid is obscure for more than a century. Here, we show that the volume of the overlap of orbitals of adjacent atoms has its own energy, which determines the critical temperature. The density of this energy seems universal amongst transition-metal compounds. Our microscopical theory quantitatively explains all figures inherent to the phase diagram of a solid undergoing a phase transition induced by the orbital overlap: hysteresis, triple point, straight and bent phase-boundary lines. Moreover, our findings qualitatively explain the antiferromagnetism and steric effect in ferrites, nickelates and vanadates and open a way to unravelling superconductivity in cuprates, organic conductors and nickelates, in which d-p orbital overlap is key. Our geometric description with orbitals in the real crystal lattice is easier to understand and more precise than the energy band and density functional theory using the reciprocal lattice and having error more 10 %.

固态相图的性质是一个巨大的挑战。寒冷和压力使气体凝结成液体，然后又凝结成固体。范德华用分子的体积和分子间的吸引力来解释气液图。然而，他对固体的行为保持沉默。据我们所知，一个多世纪以来，固体的相图一直是模糊的。在这里，我们证明了相邻原子轨道重叠的体积有自己的能量，它决定了临界温度。这种能量的密度在过渡金属化合物中似乎是普遍存在的。我们的微观理论定量地解释了由轨道重叠引起的相变的固体相图所固有的所有图形：滞后，三相点，直线和弯曲相边界线。此外，我们的发现定性地解释了铁氧体、镍酸盐和钒酸盐中的反铁磁性和立体效应，并为揭示铜酸盐、有机导体和镍酸盐中的超导性开辟了一条途径，其中d-p轨道重叠是关键。我们的实际晶格中轨道的几何描述比使用倒易晶格的能带和密度泛函理论更容易理解和精确，误差在10%以上。

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引用次数: 0

Numerical design and analysis of bilayer absorber perovskite solar cells based on Cs2TiF6 and CsSnI3 基于Cs2TiF6和CsSnI3的双层吸收钙钛矿太阳能电池的数值设计与分析

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-12-25 DOI: 10.1016/j.jpcs.2025.113494

Siham Mansouri , Kamal Zeghdar , Lakhdar Dehimi , Fortunato Pezzimenti , Ripel Chakma , Abdullah M.S. Alhuthali , Alsharef Mohammad , Ayman A. Aly , Nacer Badi , Mohamed H.H. Mahmoud , Rajesh Haldhar , M. Khalid Hossain

Lead-free all-inorganic perovskites have emerged as promising materials for environmentally sustainable photovoltaic technologies. In this study, SCAPS-1D simulations are employed to investigate the optoelectronic behavior of Cs₂TiF₆ and CsSnI₃ absorbers in both single-layer and bilayer device configurations. By systematically varying absorber thickness, acceptor doping concentration, and bulk defect density, the work establishes how these intrinsic material parameters influence charge generation, recombination dynamics, and overall device performance. The simulations show that Cs₂TiF₆-based devices exhibit high open-circuit voltage due to their wide bandgap, while CsSnI₃ enables strong current generation stemming from its narrow bandgap and efficient near-infrared absorption. Integrating the two materials into a bilayer absorber architecture combines these advantages, enhancing spectral utilization and promoting more effective charge separation across the internal interface. Under idealized low-defect conditions, the bilayer device reaches a maximum theoretical efficiency of 32.93 %, whereas realistic defect densities typical of solution-processed Cs-based perovskites (10¹⁵-10¹⁸ cm⁻³) yield efficiencies in the range of 12–26 %. The study further highlights the sensitivity of device behavior to defect concentration, doping levels, and absorber–absorber interface quality, and it clarifies how these factors shape the operational limits of lead-free perovskite solar cells. By mapping the relationships between absorber properties and photovoltaic response, the work outlines design principles that can support the development of scalable, stable, and high-performance lead-free perovskite photovoltaics.

无铅全无机钙钛矿已成为环境可持续光伏技术的有前途的材料。在本研究中，采用SCAPS-1D模拟研究了Cs2TiF6和CsSnI3在单层和双层器件配置下的光电行为。通过系统地改变吸收体厚度、受体掺杂浓度和体缺陷密度，该工作建立了这些固有材料参数如何影响电荷产生、重组动力学和整体器件性能。仿真结果表明，基于cs2tif6的器件由于其宽带隙而具有高开路电压，而基于CsSnI3的器件由于其窄带隙和高效的近红外吸收而具有强电流产生。将这两种材料集成到双层吸收结构中，结合了这些优点，提高了光谱利用率，并促进了内部界面上更有效的电荷分离。在理想的低缺陷条件下，双层器件的最大理论效率达到32.93%，而实际缺陷密度典型的溶液处理cs基钙钛矿（1015-1018 cm−3）的产率在12 - 26%之间。该研究进一步强调了器件行为对缺陷浓度、掺杂水平和吸收-吸收界面质量的敏感性，并阐明了这些因素如何影响无铅钙钛矿太阳能电池的工作极限。通过绘制吸收剂特性和光伏响应之间的关系，该工作概述了可以支持可扩展、稳定和高性能无铅钙钛矿光伏电池开发的设计原则。

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引用次数: 0

Development of a magnetic bifunctional catalyst based on modified carbon quantum dots for CO2 fixation under solvent- and cocatalyst-free conditions 基于改性碳量子点的磁性双功能催化剂在无溶剂和无助催化剂条件下固定CO2的研究

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-12-24 DOI: 10.1016/j.jpcs.2025.113481

Saeed Torabi, Golnoosh Ghafari Tirabadi, Mohammad Taghi Nazeri, Ahmad Shaabani

The synergistic effect of multiple active centers is an efficient strategy for intelligent control in catalysis. However, the challenge lies in the simultaneous and organized integration of various active species into a porous support. Among the various classes of multifunctional catalysts, those containing both Lewis acid (LA) and Lewis base (LB) sites, which can facilitate cocatalyst-free cycloaddition of CO₂ with epoxides, have garnered significant attention. This study utilized carbon quantum dots (CQDs) as an efficient and environmentally friendly support to develop a magnetic bifunctional catalyst through a targeted approach. Specifically, pre-magnetized CQDs nanoparticles (CQDs@Fe₃O₄) were involved in the Betti three-component reaction (Betti-3CR) of pyridine-4-carbaldehyde and β-naphthol to introduce α-aminophenol functional groups onto CQDs as ligands. LA and LB sites were readily generated on the Betti-CQDs@Fe₃O₄ using cobalt salt and ethyl bromide, respectively. The resulting Co(II)@Betti-CQDs@Fe₃O₄ bromide was characterized through various analyses, including FT-IR, VSM, XRD, TEM, SEM, EDAX-EDS, TGA, BET, and ICP-OES. The effectiveness of Co(II)@Betti-CQDs@Fe₃O₄ bromide as a heterogeneous bifunctional catalyst was investigated in the CO₂ fixation reaction under solvent- and cocatalyst-free conditions. The results demonstrated that the desired products were synthesized rapidly with high yields. The favorable catalytic performance arises from the efficient CO₂ adsorption capacity of the CQDs as a magnetized support, combined with the synergistic effect of the LA and LB active centers in the bifunctional catalyst. Furthermore, this appealing catalyst is user-friendly, exhibits minimal leaching of cobalt into the reaction medium, displays significant CO₂ absorption capacity, and is readily reusable.

多活性中心协同作用是实现催化智能控制的有效策略。然而，挑战在于将各种活性物种同时有组织地整合到多孔支撑中。在各种类型的多功能催化剂中，同时含有路易斯酸（LA）和路易斯碱（LB）位点的催化剂能够促进二氧化碳与环氧化物的无共催化剂环加成，引起了人们的广泛关注。本研究利用碳量子点（CQDs）作为一种高效环保的载体，通过有针对性的方法开发了磁性双功能催化剂。具体来说，预磁化CQDs纳米粒子（CQDs@Fe3O4）参与了吡啶-4-醛和β-萘酚的Betti三组分反应（Betti- 3cr），将α-氨基酚官能团作为配体引入CQDs上。在Betti-CQDs@Fe3O4上分别用钴盐和溴乙基制备了LA和LB位点。通过FT-IR、VSM、XRD、TEM、SEM、EDAX-EDS、TGA、BET和ICP-OES等多种分析手段对Co(II)@Betti-CQDs@Fe3O4溴化物进行了表征。研究了Co(II)@Betti-CQDs@Fe3O4溴化物在无溶剂和无助催化剂条件下作为非均相双功能催化剂在CO2固定反应中的效果。结果表明，合成所需产物速度快，收率高。由于CQDs作为磁化载体具有高效的CO2吸附能力，再加上双功能催化剂中LA和LB活性中心的协同作用，使得CQDs具有良好的催化性能。此外，这种吸引人的催化剂是用户友好的，表现出最少的钴浸出到反应介质中，表现出显著的二氧化碳吸收能力，并且易于重复使用。

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