Solid State Communications最新文献_第8页

Hydrogen storage efficiency of pristine carbon allotropes 原始碳同素异形体的储氢效率

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

Solid State Communications

Pub Date : 2025-11-12 DOI: 10.1016/j.ssc.2025.116246

Moumita Dinda , Md. Nazrul Islam , Arijit Bag

Pristine carbon allotropes such as carbon nanotubes (CNTs), fullerenes, and graphene have been extensively investigated as potential materials for hydrogen storage. Initially, these materials were expected to exhibit a gravimetric hydrogen storage capacity exceeding the U.S. Department of Energy’s target of 6.5 wt%. However, both theoretical and experimental studies have largely contradicted these predictions. While achieving high hydrogen storage capacity in pristine carbon allotropes remains a goal, the absence of suitable carbon materials has compelled researchers to explore alternative approaches. One such approach involves doping carbon allotropes with various metals to enhance their storage capacity. More recently, nitrogen- and boron-doped carbon allotropes have garnered significant attention in this field of research. The introduction of cyclo[n]carbon, a novel class of carbon allotropes, offers fresh opportunities in this area. Research groups worldwide are investigating its material applications, though its hydrogen storage capacity has yet to be fully explored. In the present study, geometries of these monocyclic sp-hybridized carbon allotropes were optimized using density functional theory (DFT) under standard conditions (298 K, 1 atm), revealing planar, delocalized structures with alternating single and triple bonds that facilitate physisorptive hydrogen interactions. It is observed that cyclo[10]carbon can achieve a gravimetric hydrogen storage capacity of 9.1 wt%, while cyclo[14]carbon and cyclo[16]carbon exhibit lower capacities of 2.3 wt% and 3.0 wt%, respectively, highlighting a trend of decreasing efficiency with increasing ring size due to reduced curvature and charge localization.

原始碳同素异形体，如碳纳米管（CNTs）、富勒烯和石墨烯，作为潜在的储氢材料已被广泛研究。最初，这些材料的重量储氢容量有望超过美国能源部6.5%的目标。然而，理论和实验研究在很大程度上与这些预测相矛盾。虽然在原始碳同素异体中实现高储氢能力仍然是一个目标，但缺乏合适的碳材料迫使研究人员探索替代方法。其中一种方法是用不同的金属掺杂碳同素异形体来增强它们的存储能力。最近，氮和硼掺杂的碳同素异形体在这一研究领域引起了极大的关注。环[n]碳的引入，一类新的碳同素异形体，为这一领域提供了新的机会。世界各地的研究小组正在研究它的材料应用，尽管它的储氢能力还没有得到充分的探索。在本研究中，在标准条件下（298 K, 1 atm），利用密度泛函理论（DFT）对这些单环sp杂化碳同素异形体的几何形状进行了优化，揭示了具有交替单键和三键的平面非定域结构，促进了物理氢相互作用。结果表明，环[10]碳的重量储氢容量为9.1 wt%，而环[14]碳和环bb0碳的重量储氢容量较低，分别为2.3 wt%和3.0 wt%，随着环尺寸的增大，由于曲率减小和电荷局域化，储氢效率呈下降趋势。

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引用次数: 0

Bounds on the static electric susceptibility of nonequilibrium cubic crystals: A study of sample shape dependence 非平衡立方晶体静电磁化率的界限：样品形状依赖性的研究

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

Solid State Communications

Pub Date : 2025-11-12 DOI: 10.1016/j.ssc.2025.116247

R. Dutta, Y. Hao

Contrary to the conventional view that static electric susceptibility

χ^{(0)}

must always be positive, materials not in thermodynamic equilibrium may exhibit

χ^{(0)} < 0

. Preliminary experimental evidence within active metamaterials supported this possibility, though full validation remained open. A theoretical framework had been developed using two approaches: the finite crystal method (FCM) and the infinite crystal method (ICM). For cubic arrays of entities with negative static polarizability, the ICM showed shape-dependent behavior, yielding accurate bounds only when the summation order corresponded to slab-like geometries. This raised the question of whether the FCM is similarly sensitive to the overall sample shape. Here, we test the FCM across four distinct, well-established sample shapes: rhombohedron, ‘parallelepiped slab’, ‘parallelepiped needle’, and sphere, for each of the cubic crystal structure. We show that, unlike the ICM, the FCM produces convergent and shape-independent bounds on critical polarizability and

χ^{(0)}

, establishing it as a rigorous method for nonequilibrium cubic crystals.

与传统观点相反，静电磁化率χ(0)必须总是正的，非热力学平衡的材料可能表现出χ(0)<0。活性超材料的初步实验证据支持了这种可能性，尽管完全验证仍然开放。采用有限晶体法（FCM）和无限晶体法（ICM）两种方法建立了理论框架。对于具有负静态极化率的实体的立方阵列，ICM表现出形状依赖行为，只有当求和顺序对应于板状几何形状时才产生准确的边界。这就提出了FCM是否对整体样品形状同样敏感的问题。在这里，我们在四种不同的、成熟的样品形状上测试FCM：菱形、“平行六面体板”、“平行六面体针”和球体，用于每种立方晶体结构。我们证明，与ICM不同，FCM在临界极化率和χ(0)上产生收敛和形状无关的边界，将其建立为非平衡立方晶体的严格方法。

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引用次数: 0

Enhanced photodetector sensitivity using CsSn0.5Ge0.5I3 inorganic perovskite absorber and niobium pentoxide for superior charge transport 利用CsSn0.5Ge0.5I3无机钙钛矿吸收剂和五氧化二铌增强光电探测器的灵敏度

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

Solid State Communications

Pub Date : 2025-11-12 DOI: 10.1016/j.ssc.2025.116249

Vaibhava Srivastava

Perovskite-based photodetectors have attracted widespread interest owing to their outstanding optoelectronic characteristics, such as strong light absorption, adjustable bandgaps, and efficient carrier transport properties. In this study, high-performance perovskite photodetector with the configuration FTO/Nb₂O₅/CsSn_0.5Ge_0.5I₃/Spiro-MeOTAD/Au is proposed and analysed using SCAPS-1D simulations to evaluate its key performance parameters. The effects of key parameters, including absorber layer thickness, bandgap, acceptor concentration, defect density, interface defect density, series and shunt resistances, as well as operating temperature, have been analysed to enhance the performance of proposed device. In this structure, cesium tin-germanium triiodide (CsSn_0.5Ge_0.5I₃) functions as light-absorbing layer, while Niobium Pentoxide (Nb₂O₅) and Spiro-MeOTAD serve as interfacial layers that enhance charge transport and overall device performance. Through detailed analysis and simulation, the most favourable parameters were identified to improve the responsivity (R) and detectivity (D) of photodetector. The optimized PD configuration exhibits excellent characteristics, including a short-circuit current density (J_sc) of 27.75 mA/cm², quantum efficiency (QE) of 90.31 %, R of 0.35 A/W, and D∗ of 1.34 × 10¹⁶ Jones. These findings highlight the strong potential of perovskite materials in development of highly efficient, broadband photodetectors with superior optoelectronic performance.

钙钛矿基光电探测器由于其突出的光电特性，如强光吸收、可调带隙和高效的载流子输运特性而引起了广泛的兴趣。本研究提出了一种结构为FTO/Nb2O5/CsSn0.5Ge0.5I3/Spiro-MeOTAD/Au的高性能钙钛矿光电探测器，并利用SCAPS-1D模拟对其关键性能参数进行了分析。分析了吸收层厚度、带隙、受体浓度、缺陷密度、界面缺陷密度、串联和并联电阻以及工作温度等关键参数对器件性能的影响。在该结构中，铯锡-三碘化锗（CsSn0.5Ge0.5I3）作为光吸收层，而五氧化铌（Nb2O5）和spio - meotad作为界面层，增强电荷传输和整体器件性能。通过详细的分析和仿真，确定了提高光电探测器响应度(R)和探测率(D)的最有利参数。优化后的PD结构具有优良的特性，包括短路电流密度（Jsc）为27.75 mA/cm2，量子效率（QE）为90.31%，R为0.35 a /W， D∗为1.34 × 1016 Jones。这些发现突出了钙钛矿材料在开发具有优越光电性能的高效宽带光电探测器方面的强大潜力。

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引用次数: 0

Electronic, magnetic, mechanical and optical properties of CoCrZrAl and RuCrZrGa quaternary Heusler alloys CoCrZrAl和RuCrZrGa四元Heusler合金的电子、磁性、机械和光学性能

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

Solid State Communications

Pub Date : 2025-11-12 DOI: 10.1016/j.ssc.2025.116227

I. Bensehil , H. Baaziz , T. Ghellab , Z. Charifi

This study employs first-principles density functional theory (DFT) calculations within the GGA-PBEsol framework to comprehensively investigate the structural, elastic, electronic, magnetic, and optical properties of CoCrZrAl and RuCrZrGa quaternary Heusler alloys. Both compounds are found to be stable in the ferromagnetic Y-III phase with equilibrium lattice constants of 6.19 Å and 6.24 Å, respectively. Electronic structure calculations reveal a half-metallic character, exhibiting 100 % spin polarization at the Fermi level with minority spin band gaps of 1.18 eV for CoCrZrAl and 1.19 eV for RuCrZrGa. The total magnetic moments are 4 μB and 3 μB, in full agreement with the Slater-Pauling rule. Mechanical property analysis confirms their ductile nature and elastic stability. Furthermore, optical properties, including a high absorption coefficient in the visible and ultraviolet regions, suggest significant potential for optoelectronic applications. These results position CoCrZrAl and RuCrZrGa as promising candidates for advanced spintronic and optoelectronic devices.

本研究在GGA-PBEsol框架内采用第一性原理密度泛函理论（DFT）计算，全面研究了CoCrZrAl和RuCrZrGa四元Heusler合金的结构、弹性、电子、磁性和光学性质。两种化合物在Y-III相中稳定，平衡晶格常数分别为6.19 Å和6.24 Å。电子结构计算显示出半金属性质，在费米能级表现出100%的自旋极化，CoCrZrAl和RuCrZrGa的自旋带隙分别为1.18 eV和1.19 eV。总磁矩分别为4 μB和3 μB，完全符合slatter - pauling规则。力学性能分析证实了其延性和弹性稳定性。此外，其光学特性，包括在可见光和紫外区的高吸收系数，表明其光电应用的巨大潜力。这些结果表明CoCrZrAl和RuCrZrGa是先进自旋电子和光电子器件的有希望的候选者。

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引用次数: 0

Localized magnetic moments in graphene with Rashba spin–orbit coupling 具有Rashba自旋-轨道耦合的石墨烯中的局域磁矩

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

Solid State Communications

Pub Date : 2025-11-11 DOI: 10.1016/j.ssc.2025.116244

Mariano Sobrinho , H.O. Frota

We investigate the effect of extrinsic Rashba spin–orbit coupling (SOC) on the magnetic moment of an Anderson impurity adsorbed on a graphene surface. Our approach utilizes the Anderson impurity model within a tight-binding framework, solved self-consistently via the mean-field approximation and the equation of motion technique for Green’s functions. The central finding of our work is that substrate-induced Rashba SOC can effectively quench the impurity’s magnetic moment by modifying the spin-dependent hybridization with the host. This is demonstrated through calculations of the spin-resolved impurity occupation numbers, the resulting magnetization, and the magnetic transition curve. We show that increasing the Rashba coupling strength suppresses the magnetic phase, requiring progressively larger values of the Coulomb interaction

U

to sustain a magnetic moment. Furthermore, the electronic conductance through the impurity evolves from a double-peak structure, characteristic of a spin-split magnetic state, to a single peak as the magnetic moment is quenched, providing a transport signature of this effect. Our results highlight the critical role of Rashba SOC in controlling both magnetic and transport properties of impurity states in graphene.

研究了外源Rashba自旋轨道耦合（SOC）对吸附在石墨烯表面的Anderson杂质磁矩的影响。我们的方法利用紧密结合框架内的Anderson杂质模型，通过平均场近似和格林函数的运动方程技术自洽地求解。本研究的主要发现是衬底诱导的Rashba SOC可以通过改变与宿主的自旋依赖杂化来有效地淬灭杂质的磁矩。这是通过计算自旋分辨杂质占据数、所得磁化强度和磁跃迁曲线来证明的。我们表明，增加Rashba耦合强度抑制磁相，需要逐渐增大的库仑相互作用U值来维持磁矩。此外，当磁矩被淬灭时，通过杂质的电子电导从双峰结构（自旋分裂磁态的特征）演变为单峰结构，提供了这种效应的输运特征。我们的研究结果强调了Rashba SOC在控制石墨烯中杂质态的磁性和输运性质方面的关键作用。

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引用次数: 0

Purification of Ni2+ heavy metal ions from wastewater using γ-graphyne: Insights from DFT and QTAIM analysis γ-石墨炔净化废水中Ni2+重金属离子：来自DFT和QTAIM分析的见解

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

Solid State Communications

Pub Date : 2025-11-11 DOI: 10.1016/j.ssc.2025.116238

Afia Abida Mehnaz, Md Hasan Shahria Fahim, Debashis Roy, Abdullah Al Roman, Mohammad Tanvir Ahmed

Dissolved heavy metal ions (HMIs) are harmful and persist in water; removing them from wastewater is a major environmental issue. In this study, γ-graphyne (GG) is explored as a potential adsorbent for the efficient removal of Ni²⁺ ions from wastewater using density functional theory (DFT). The cohesive energy of GG is significantly high and negative (−15.16 eV/atom), which confirms its stability. All the positive vibrational frequencies of the studied complexes confirm their natural existence. The adsorption energy of Ni²⁺ on GG ranges from −1.0649 eV (−1.6297 eV for B3LYP) to −2.516 eV (−3.2809 eV for B3LYP). After adsorption, the energy gap of GG is reduced to −0.69 eV from −2.84 eV. The entire process of adsorption is exothermic and thermodynamically stable. Reactivity of GG increased significantly due to HMI adsorption. This study signifies GG as a promising material for detecting and removing HMIs from wastewater.

溶解性重金属离子（hmi）对人体有害，并在水中持续存在；从废水中去除它们是一个主要的环境问题。本研究利用密度泛函理论（DFT）探讨了γ-石墨炔（GG）作为高效去除废水中Ni2+离子的潜在吸附剂。GG的结合能显著高且为负（- 15.16 eV/原子），证实了其稳定性。所研究的配合物的所有正振动频率都证实了它们的自然存在。Ni2+在GG上的吸附能范围为- 1.0649 eV (B3LYP为- 1.6297 eV) ~ - 2.516 eV （B3LYP为- 3.2809 eV）。吸附后，GG的能隙由- 2.84 eV减小到- 0.69 eV。整个吸附过程是放热的，热力学稳定的。由于HMI的吸附，GG的反应性显著提高。该研究表明，GG是一种很有前途的检测和去除废水中hmi的材料。

引用次数: 0

Theoretical investigation of optical properties of Rb2LiGaCl6 for photocatalytic water splitting and H2 generation Rb2LiGaCl6光催化水裂解和制氢光学性质的理论研究

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

Solid State Communications

Pub Date : 2025-11-11 DOI: 10.1016/j.ssc.2025.116245

Bharat Bhardwaj, Rajnish Kurchania

Solar energy presents a sustainable alternative to conventional energy sources, but the toxicity of lead-based HDPs (Halide Double Perovskites) has hindered their widespread adoption. In order to address this challenge, a novel lead-free HDP material, Rb₂LiGaCl₆ is reported for the first time to the best of our knowledge. Here, our investigations confirm the structural, mechanical and vibrational stability of the compound. The compound has cubic symmetry with Fm-3m space group. The electronic structure was determined by employing PBE (Perdew-Burke-Ernzerhof) and HSE06 (Heyd–Scuseria–Ernzerhof) exchange correlation functional. The material is identified as a direct band gap semiconductor having a band gap of 2.53 eV using HSE06. Furthermore, some peaks of the absorption curve were observed in visible to UV (ultraviolet) regions. Refractive index, dielectric constant, JDOS (Joint Density of States) and other optical parameters were also computed for this material, demonstrating the material's relevance for optoelectronic applications. This compound also exhibits significant potential with suitable E_LUMO and E_HOMO values for hydrogen production using water splitting. This dual functionality of Rb₂LiGaCl₆ provides a sustainable pathway to overcome the toxicity and efficiency challenges of conventional lead-based perovskites.

太阳能是传统能源的可持续替代品，但铅基hdp（卤化物双钙钛矿）的毒性阻碍了其广泛采用。为了应对这一挑战，据我们所知，一种新型无铅HDP材料Rb2LiGaCl6首次被报道。在这里，我们的研究证实了化合物的结构、机械和振动稳定性。该化合物与Fm-3m空间群具有立方对称性。采用PBE （Perdew-Burke-Ernzerhof）和HSE06 （Heyd-Scuseria-Ernzerhof）交换相关泛函确定电子结构。该材料被确定为直接带隙半导体，具有2.53 eV的带隙。此外，在可见到紫外（UV）区域观察到吸收曲线的一些峰。还计算了该材料的折射率、介电常数、JDOS （Joint Density of States）和其他光学参数，证明了该材料与光电应用的相关性。该化合物具有合适的ELUMO和EHOMO值，在水裂解制氢方面具有显著的潜力。Rb2LiGaCl6的这种双重功能为克服传统铅基钙钛矿的毒性和效率挑战提供了一条可持续的途径。

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引用次数: 0

Comparative SCAPS-1D simulation of Cs2SnI6 and graded CsSnI3/ Cs2SnI6 dual absorbers for enhanced performance of lead-free perovskite solar cells Cs2SnI6和分级cs2sni3 / Cs2SnI6双吸收剂对提高无铅钙钛矿太阳能电池性能的比较SCAPS-1D模拟

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

Solid State Communications

Pub Date : 2025-11-10 DOI: 10.1016/j.ssc.2025.116241

Madhavi Prasangi , M.D.V. Srilalitha

Lead-free perovskite solar cells have emerged as a sustainable counterpart to current lead-based perovskite solar cells, but their performance is limited by optical absorption and interfacial losses. In this paper, we present a comparative SCAPS-1D simulated results of two device architectures: a single absorber cell (Cs₂SnI₆) and a dual-absorber device (CsSnI₃/Cs₂SnI₆) incorporating a graded bandgap to further benefit from light harvesting. The dual-absorber designs remarkably improved short-circuit current density and power conversion efficiency by extending the light absorption beyond 900 nm. A systematic analysis is made exploring the dependence of photovoltaic parameters on absorber thickness, doping concentrations, defect densities, series and shunt resistances, temperature variation and back contact work function. The optimized dual absorber device achieved an efficiency of 36.12 % whereas single absorber device has 32.97 %, despite a slight trade-off in open circuit voltage. The optimized parameters include a moderate donor doping concentration of ∼10¹⁷ cm⁻³, low defect density (<10¹⁵ cm⁻³) and high work function back contact (≥5.0 eV) for high efficiency and stability. These results confirm that dual absorber device with graded bandgap architecture are beneficial compared to single absorber offering a promising pathway for high efficiency lead free perovskite solar cells.

无铅钙钛矿太阳能电池已成为当前铅基钙钛矿太阳能电池的可持续替代品，但其性能受到光学吸收和界面损失的限制。在本文中，我们展示了两种器件架构的比较SCAPS-1D模拟结果：单吸收电池（Cs2SnI6）和双吸收器件（CsSnI3/Cs2SnI6），其中包含梯度带隙，以进一步从光收集中获益。双吸收体设计通过将光吸收扩展到900 nm以上，显著提高了短路电流密度和功率转换效率。系统分析了光伏参数对吸收剂厚度、掺杂浓度、缺陷密度、串联和并联电阻、温度变化和背触点功函数的依赖关系。优化后的双吸收器器件的效率为36.12%，而单吸收器器件的效率为32.97%，尽管在开路电压上有轻微的折衷。优化后的参数包括中等供体掺杂浓度（~ 1017 cm−3）、低缺陷密度（<1015 cm−3）和高功函数背接触（≥5.0 eV），从而获得高效率和稳定性。这些结果证实了具有梯度带隙结构的双吸收器器件与单吸收器相比是有益的，为高效的无铅钙钛矿太阳能电池提供了一条有前途的途径。

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引用次数: 0

Investigation of morphology dependent critical single domain size of strontium hexaferrite (SrFe12O19) by micromagnetic simulation 微磁模拟研究六铁体锶（SrFe12O19）形貌相关的临界单畴尺寸

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

Solid State Communications

Pub Date : 2025-11-10 DOI: 10.1016/j.ssc.2025.116240

Nishtha Vats , Rajat Nagpal , Sampat Raj Vadera , Durgamadhab Mishra

The single domain size (D_c) is an important parameter in hard magnetic nanomaterials, which determines the transition of magnetic materials from multi-domain (MD) state to single-domain (SD) state characterized by maximum coercivity. In the present study, the critical size D_c of strontium hexaferrite (SFO) was estimated for three morphologies - spherical, cylindrical and hexagonal geometry using micromagnetic simulations. These geometries mimic the experimentally reported nanostructures such as nanoparticles, nanorods, disks and platelets. The transition and the D_c was determined by comparing the exchange and demagnetization energies obtained from the simulation. For Spherical geometry (isotropic morphology) the size was varied from 40 nm to 600 nm, yielding D_c of 480 nm. For cylindrical and hexagonal geometries (anisotropic morphologies), D_c was estimated by varying the “aspect ratio" (AR = L/D, L is length and D is diameter). The analysis revealed a strong dependence of D_c on morphology and AR. For AR ≤ 1, the D_c values are 180 nm for cylinder and close to 300 nm for hexagon, both significantly lower than that of the sphere. The correlation between morphology, AR and D_c was further validated through theoretical calculation incorporating demagnetization factor and selected experimental data. The domain wall width calculated in the MD state also exhibited morphology dependence. This study can serve as a guide to design anisotropic SFO morphologies with optimized aspect ratios and critical sizes reported here to attain maximum coercivity for hard magnetic material applications.

单畴尺寸（Dc）是硬磁性纳米材料的一个重要参数，它决定了磁性材料从多畴（MD）状态向以最大矫顽力为特征的单畴（SD）状态的转变。在本研究中，利用微磁模拟方法估计了六铁体锶（SFO）在三种几何形态下的临界尺寸直流电。这些几何形状模拟了实验报道的纳米结构，如纳米颗粒、纳米棒、磁盘和血小板。通过比较仿真得到的交换能和退磁能，确定了过渡能和直流电。对于球形几何（各向同性形态），尺寸从40 nm到600 nm不等，产生的Dc为480 nm。对于圆柱形和六边形几何形状（各向异性形态），Dc是通过改变“纵横比”（AR = L/D， L为长度，D为直径）来估计的。分析表明，Dc对形貌和AR有很强的依赖性，当AR≤1时，圆柱形Dc值为180 nm，六边形Dc值接近300 nm，均显著低于球形Dc值。通过结合退磁因子的理论计算和选取的实验数据，进一步验证了形貌、AR和Dc之间的相关性。在MD状态下计算的畴壁宽度也表现出形貌依赖性。该研究可以为设计具有优化长宽比和临界尺寸的各向异性SFO形态提供指导，以获得硬磁材料应用的最大矫顽力。

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引用次数: 0

Detection of SF6 breakdown gases (SOF2, SO2, SO2F2, H2S, HF) by Cu- and Ag-decorated BC2N: A first-principles DFT study Cu-和ag修饰BC2N检测SF6分解气体（SOF2, SO2, SO2F2, H2S， HF）的第一性原理DFT研究

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

Solid State Communications

Pub Date : 2025-11-10 DOI: 10.1016/j.ssc.2025.116239

Hamza Ahmad , Yuhuai Liu , Basheer Ahmed Kalwar , Fang Wang , Rana Muhammad Zulqarnain , Xolmurotov Fozil , Xolmuratov Xolilla Sariyevich

Sulfur hexafluoride (SF₆) circuit breakers always undergo partial discharges, leading to the breakdown of SF₆ into low-fluorine gases. The breakdown generates acids when low-fluorine gases mix with micro-water, resulting in damage to contacts and a reduction in arc-quenching efficacy. Owing to its importance, ongoing surveillance of degradation products is necessary. This work conducted density functional theory (DFT) calculations to assess the sensing efficacy of boron carbonitride (BC₂N) monolayers for SF₆ breakdown products, including SOF₂, SO₂, SO₂F₂, H₂S, and HF. The examination of adsorption behavior encompasses the evaluation of adsorption energy, charge density difference, and density of states measurements, while sensitivity is assessed by analyzing band structure, work function, and transmission data. The assessment of recovery attributes is conducted using estimations of desorption time. The investigation reveals that pure BC₂N exhibits little interaction with gas molecules, but Cu- and Ag-decorated BC₂N exhibit enhanced chemisorption, leading to increased adsorption energy levels of −0.88 to −1.44 eV for Cu and −0.85 to −1.35 eV for Ag. The examination of diffusion energy barriers indicates that Cu and Ag decorations maintain stability and inhibit cluster formation. The sensitivity of Cu/BC₂N and Ag/BC₂N to gas molecules is as follows: SO₂F₂: 87.5 % and 60.1 %; SOF₂: 62.5 % and 42.6 %; SO₂: 35.5 % and 31 %; H₂S: 20.7 % and 15.7 %; HF: 14.6 % and 8.2 %. The desorption time calculation indicates that the most strongly coupled SO₂F₂ molecule requires 112.8 h to desorb at a temperature of 499 K; however, this duration is drastically reduced to 1.30 ns during UV light exposure. The target gas molecules may be swiftly adsorbed, detected, and desorbed by our suggested substrates, Cu/BC₂N and Ag/BC₂N, demonstrating their potential as extremely sensitive, reusable gas sensors.

六氟化硫（SF6）断路器经常发生局部放电，导致SF6分解成低氟气体。当低氟气体与微水混合时，击穿产生酸，导致触点损坏并降低灭弧效果。由于其重要性，对降解产物的持续监测是必要的。本研究通过密度泛函理论（DFT）计算来评估碳氮化硼（BC2N）单层膜对SF6分解产物（包括SOF2、SO2、SO2F2、H2S和HF）的传感效果。对吸附行为的检测包括吸附能、电荷密度差和态密度测量的评估，而灵敏度则通过分析能带结构、功函数和传输数据来评估。利用解吸时间估算回收属性。研究表明，纯BC2N与气体分子的相互作用很小，但Cu和Ag修饰的BC2N表现出增强的化学吸附，导致Cu和Ag的吸附能级分别提高到−0.88 ~−1.44 eV和−0.85 ~−1.35 eV。扩散能垒测试表明，Cu和Ag修饰保持了稳定性，抑制了团簇的形成。Cu/BC2N和Ag/BC2N对气体分子的灵敏度分别为：SO2F2: 87.5%和60.1%；SOF2分别为62.5%和42.6%；SO2: 35.5%和31%；H2S: 20.7%和15.7%；HF: 14.6%和8.2%。解吸时间计算表明，在499 K的温度下，耦合最强的SO2F2分子需要112.8 h才能解吸；然而，在紫外线照射下，这一持续时间急剧减少到1.30纳秒。目标气体分子可以被我们建议的底物Cu/BC2N和Ag/BC2N快速吸附、检测和解吸，这表明它们具有作为极其敏感、可重复使用的气体传感器的潜力。

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引用次数: 0