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A DFT + U scheme combined with Monte Carlo simulation to model the magnetocaloric effect and physical properties of the MnCoP compound 采用DFT + U格式结合蒙特卡罗模拟模拟了MnCoP化合物的磁热效应和物理性质
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-12-01 DOI: 10.1016/j.mssp.2024.109088
B. Boussaida, R. Masrour
The first-principles calculations based on density functional theory (DFT) with the Hubbard U correction and Monte Carlo simulations have been used to study the structural, electronic, magnetic, mechanical, thermal, thermoelectric, optical, thermodynamic properties and magnetocaloric effect of the MnCoP compound. The structural analysis reveals that the compound is stable in its ferromagnetic configuration. As a result, our optimized lattice parameters are in good agreement with those obtained experimentally. Additionally, calculations of electronic band structure, total density (TDOS) and partial density (PDOS) of electronic states revealed that the compound behaves as a metal. Our compound is dynamically, mechanically and thermodynamically stable, as shown by the calculated phonon dispersion curves, elastic constants and negative formation energy. The MnCoP is a ductile material with a metallic bond, according to calculations of Poisson’s ratio and Pugh’s ratio. To describe the thermal behavior of this compound, transport properties including the figure of merit (ZT), thermal (k/τ) and electrical conductivities (σ/τ), power factor (PF) and Seebeck coefficient (S) were calculated. Furthermore, optical properties such as refractive index n(ω), reflectivity R(ω), extinction coefficient k(ω), dielectric constants ε(ω), optical conductivity σ(ω), Energy loss L(ω), and absorption coefficient α(ω) are examined. We have also employed the quasi-harmonic Debye model to investigate the thermodynamic properties. Based on the metallic nature and ferromagnetic properties, it is expected that this compound is a suitable material for spintronics, optoelectronics, and TE devices. Finally, we investigate the influence of the external magnetic field on the magnetic phase transitions, critical temperature, magnetization and specific heat capacity at a constant pressure of this material. Magnetic entropy and relative cooling capacity for different external magnetic fields are obtained around the critical temperature.
基于密度泛函理论(DFT)和Hubbard U校正的第一性原理计算和蒙特卡罗模拟,研究了MnCoP化合物的结构、电子、磁、力学、热学、热电、光学、热力学性质和磁热效应。结构分析表明,该化合物在其铁磁构型下是稳定的。结果表明,优化后的晶格参数与实验结果吻合较好。此外,电子能带结构、电子态总密度(TDOS)和偏密度(PDOS)的计算表明,该化合物具有金属的性质。计算得到的声子色散曲线、弹性常数和负地层能表明,我们的化合物是动态、机械和热力学稳定的。根据泊松比和皮尤比的计算,MnCoP是一种具有金属键的延展性材料。为了描述该化合物的热行为,我们计算了其输运性质,包括优值(ZT)、导热系数(k/τ)和电导率(σ/τ)、功率因数(PF)和塞贝克系数(S)。此外,还测试了折射率n(ω)、反射率R(ω)、消光系数k(ω)、介电常数ε(ω)、光导率σ(ω)、能量损耗L(ω)和吸收系数α(ω)等光学特性。我们还采用了准调和德拜模型来研究热力学性质。基于金属性质和铁磁性,该化合物有望成为自旋电子学、光电子学和TE器件的合适材料。最后,研究了外加磁场对该材料的磁相变、临界温度、磁化强度和恒压比热容的影响。在临界温度附近得到了不同外加磁场下的磁熵和相对制冷量。
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引用次数: 0
Adsorption and sensing of SF6 decomposition gas molecules by Ni-InN monolayer: A first-principles study Ni-InN单层对SF6分解气体分子的吸附和传感:第一性原理研究
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-12-01 DOI: 10.1016/j.mssp.2024.109137
Yunjian Wu, Xing Li, Yuxin Duan, Yi Pan, Jiawei Yuan, Xiaoxing Zhang
SF₆ gas-insulated equipment is widely used in power systems; however, insulation defects and failures are inevitable over time, leading to the decomposition of SF₆ gas. Ni-modified InN exhibits excellent gas adsorption properties and can be applied in gas sensors. In this study, the doping process of Ni on the InN surface was simulated based on first-principles calculations, and an optimal adsorption model for the three decomposition gases of SF₆ (SO₂, SO₂F₂, SOF₂) was established. The adsorption characteristics of each system were analyzed by calculating parameters such as adsorption energy, charge transfer, adsorption distance, differential charge density, and density of states. Finally, the sensing performance was comprehensively evaluated to assess the potential application of Ni-InN as a sensing material. The results indicate that Ni-InN exhibits good adsorption effects on SO₂, SO₂F₂, and SOF₂, all of which demonstrate chemical adsorption with adsorption energies of −2.272 eV, −3.523 eV, and −1.829 eV, respectively. However, Ni-InN shows poor sensitivity to SO₂ and SO₂F₂, while it exhibits excellent sensitivity to SOF₂, suggesting that it could potentially serve as a sensitive material for SOF₂ detection. The findings of this study provide theoretical support for the application of InN-based sensors in the field of condition monitoring and fault diagnosis of SF₆ gas-insulated equipment.
SF₆气体绝缘设备广泛应用于电力系统;然而,随着时间的推移,绝缘缺陷和故障是不可避免的,导致SF₆气体的分解。镍改性InN具有优异的气体吸附性能,可应用于气体传感器。本研究基于第一性原理计算模拟了Ni在InN表面的掺杂过程,建立了SF₆三种分解气体(SO₂、SO₂F₂、SOF₂)的最优吸附模型。通过计算吸附能、电荷转移、吸附距离、电荷差密度和态密度等参数,分析了各体系的吸附特性。最后,对Ni-InN的传感性能进行了综合评价,以评估其作为传感材料的应用潜力。结果表明,Ni-InN对so2、so2 F 2和sof2均表现出良好的吸附效果,其化学吸附能分别为- 2.272 eV、- 3.523 eV和- 1.829 eV。然而,Ni-InN对SO₂和SO₂F₂的敏感性较差,而对sof2的敏感性很好,这表明它有可能成为sof2检测的敏感材料。研究结果为基于n的传感器在顺丰₆气体绝缘设备状态监测与故障诊断领域的应用提供了理论支持。
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引用次数: 0
Electroluminescence in BiFeO3 and the role of defects BiFeO3的电致发光及其缺陷的作用
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-12-01 DOI: 10.1016/j.mssp.2024.109168
Zaira Jocelyn Hernández Simón , José Alberto Luna López , Gabriel Omar Mendoza Conde , Álvaro David Hernández De La Luz , Xóchitl Aleyda Moran Martínez , José Juan Gervacio Arciniega , Mario Moreno Moreno , Javier Flores Méndez , Haydee Patricia Martínez Hernández , Eduardo Flores
Despite the existence of well-established reports on its photoluminescence spectrum, the phenomenon of electroluminescence in the BiFeO₃ (the multiferroic material par excellence) has not been previously reported. In this investigation, an electroluminescent effect is obtained in heterostructures fabricated with BiFeO3 microstructures on a p-type silicon substrate and transparent ITO contacts. These results are noteworthy in that the heterostructures exhibited the electroluminescent effect under both positive and negative bias, with a broad spectrum and diverse conduction mechanisms, including: Schottky and hopping conduction. In the presence of negative bias, the emission process necessitates the application of reduced voltages (initiating at -6V with a maximum emission intensity observed at −20V) and currents of approximately 100 mA. Additionally, the emission exhibits notable stability. When the device is subjected to positive bias, emission occurs at the edge of the device at higher voltages (starting at 30V) and lower currents of approximately 10 mA. This paper discusses the differences between the photoluminescence and electroluminescence spectra, their contributions to the broad emission spectrum, and the reasons why the emission is obtained with positive or negative bias.
尽管存在关于其光致发光光谱的完善报道,但在BiFeO₃(最优秀的多铁性材料)中的电致发光现象以前没有报道过。在这项研究中,在p型硅衬底和透明ITO触点上用BiFeO3微结构制备的异质结构中获得了电致发光效应。这些结果值得注意的是,异质结构在正负偏置下都表现出电致发光效应,具有广谱和多种传导机制,包括:肖特基和跳变传导。在负偏置存在的情况下,发射过程需要应用降低电压(在-6V启动,最大发射强度在- 20V观察到)和大约100 mA的电流。此外,发射表现出显著的稳定性。当器件受到正偏置时,在较高电压(从30V开始)和约10ma的较低电流下,器件边缘会发生发射。本文讨论了光致发光和电致发光光谱的区别,它们对宽发射光谱的贡献,以及产生正偏或负偏发射的原因。
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引用次数: 0
Enhancing polarization switching, endurance, and fatigue in praseodymium and manganese co-doped bismuth ferrite thin films 提高镨锰共掺铋铁氧体薄膜的极化开关、耐久性和疲劳性能
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-12-01 DOI: 10.1016/j.mssp.2024.109143
Shah Zahid Yousuf, Sreenivasulu Mamilla, N.V.L. Narsimha Murty
<div><div>This study delves into the impact of praseodymium <span><math><mrow><mo>(</mo><mi>Pr</mi><mo>)</mo></mrow></math></span> and manganese <span><math><mrow><mo>(</mo><mtext>Mn</mtext><mo>)</mo></mrow></math></span> co-doping on electrical, and ferroelectric properties of bismuth ferrite <span><math><mrow><mo>(</mo><mtext>BFO</mtext><mo>)</mo></mrow></math></span> thin films deposited on fluorine tin oxide <span><math><mrow><mo>(</mo><mtext>FTO</mtext><mo>)</mo></mrow></math></span> coated glass substrates. The introduction of <span><math><mrow><mi>Pr</mi></mrow></math></span> and <span><math><mrow><mtext>Mn</mtext></mrow></math></span> dopants is found to influence the structure, surface morphology, and optical properties of <span><math><mrow><mtext>BFO</mtext></mrow></math></span> thin films. The variations in structure and polarization switching of the fabricated thin film devices, contingent upon the dopant and doping concentration, are investigated. The <span><math><mrow><mi>Pr</mi></mrow></math></span> and <span><math><mrow><mtext>Mn</mtext></mrow></math></span> co-doping changes the optical bandgap of <span><math><mrow><mtext>BFO</mtext></mrow></math></span> thin films, as a result of a shift in the absorption spectra. The induced defect states tailor the optical parameters leading to modification in oxygen vacancies. Among the doped samples, <span><math><mrow><mtext>BFO</mtext></mrow></math></span> thin film with 7 % <span><math><mrow><mi>Pr</mi></mrow></math></span> and 3 % <span><math><mrow><mtext>Mn</mtext></mrow></math></span> doping exhibited the lowest current density, by three orders of magnitude, attributed to the lowest oxygen vacancy concentration of 29 % inferred from the XPS studies. The effect of doping on the current conduction mechanism and the ferroelectric behavior in <span><math><mrow><mtext>BFO</mtext></mrow></math></span> thin film devices is further explored. Structural distortions as a result of co-doping are shown to enhance the remanent polarization of <span><math><mrow><mtext>BFO</mtext></mrow></math></span> thin films. It is noted that a maximum structural distortion of 0.07° in 3 % <span><math><mrow><mi>Pr</mi></mrow></math></span> and 7 % <span><math><mrow><mtext>Mn</mtext></mrow></math></span>-doped devices resulted in an increment in remanent polarization by approximately <span><math><mrow><mn>4</mn></mrow></math></span> times compared to the pristine BFO thin film devices. Device reliability, endurance, data retention, and fatigue are found to be influenced more by oxygen vacancies than by structural distortion. Thus, oxygen vacancies serve as preliminary indicators of endurance, data retention, and fatigue in <span><math><mrow><mi>Pr</mi></mrow></math></span> and <span><math><mrow><mtext>Mn</mtext></mrow></math></span> doped BFO thin films. Devices containing <span><math><mrow><mn>7</mn><mo>%</mo><mspace></mspace><mi>Pr</mi></mrow></math></span> and <span><math><mrow><mn>3</mn><mo>%</mo><mspace></mspa
本研究探讨了镨(Pr)和锰(Mn)共掺杂对氟氧化锡(FTO)镀膜玻璃基板上铋铁氧体(BFO)薄膜电学和铁电性能的影响。Pr和Mn掺杂剂的引入影响了BFO薄膜的结构、表面形貌和光学性能。研究了所制备薄膜器件的结构和极化开关随掺杂剂和掺杂浓度的变化。Pr和Mn共掺杂改变了BFO薄膜的光学带隙,这是由于吸收光谱的移位。诱导的缺陷态调整了光学参数,导致氧空位的改变。在掺杂样品中,7% Pr和3% Mn掺杂的BFO薄膜表现出最低的电流密度,达到三个数量级,这是由于XPS研究推断的最低氧空位浓度为29%。进一步探讨了掺杂对BFO薄膜器件电流传导机制和铁电行为的影响。共掺杂导致的结构畸变增强了BFO薄膜的剩余极化。在3% Pr和7% mn掺杂的器件中,最大结构畸变为0.07°,与原始BFO薄膜器件相比,剩余极化增加了约4倍。研究发现,氧空位比结构畸变更能影响器件的可靠性、耐用性、数据保留和疲劳。因此,氧空位可以作为Pr和Mn掺杂BFO薄膜的耐久性、数据保留性和疲劳性的初步指标。含有7%Pr和3%Mn的器件在多个开关周期中表现出更好的数据耐用性和保留性,这得益于氧空位的减少。本研究探讨了内在缺陷及其对数据保留和疲劳的影响之间的关系,采用Pr-Mn共掺杂作为减少氧空位缺陷和提高器件可靠性的策略方法。Pr和Mn掺杂器件在非易失性存储器应用中显示出重要的前景。
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Narsimha Murty","doi":"10.1016/j.mssp.2024.109143","DOIUrl":"10.1016/j.mssp.2024.109143","url":null,"abstract":"&lt;div&gt;&lt;div&gt;This study delves into the impact of praseodymium &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mi&gt;Pr&lt;/mi&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and manganese &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mtext&gt;Mn&lt;/mtext&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; co-doping on electrical, and ferroelectric properties of bismuth ferrite &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mtext&gt;BFO&lt;/mtext&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; thin films deposited on fluorine tin oxide &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mtext&gt;FTO&lt;/mtext&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; coated glass substrates. The introduction of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;Pr&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;Mn&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; dopants is found to influence the structure, surface morphology, and optical properties of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;BFO&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; thin films. The variations in structure and polarization switching of the fabricated thin film devices, contingent upon the dopant and doping concentration, are investigated. The &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;Pr&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;Mn&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; co-doping changes the optical bandgap of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;BFO&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; thin films, as a result of a shift in the absorption spectra. The induced defect states tailor the optical parameters leading to modification in oxygen vacancies. Among the doped samples, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;BFO&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; thin film with 7 % &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;Pr&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and 3 % &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;Mn&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; doping exhibited the lowest current density, by three orders of magnitude, attributed to the lowest oxygen vacancy concentration of 29 % inferred from the XPS studies. The effect of doping on the current conduction mechanism and the ferroelectric behavior in &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;BFO&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; thin film devices is further explored. Structural distortions as a result of co-doping are shown to enhance the remanent polarization of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;BFO&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; thin films. It is noted that a maximum structural distortion of 0.07° in 3 % &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;Pr&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and 7 % &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;Mn&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-doped devices resulted in an increment in remanent polarization by approximately &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; times compared to the pristine BFO thin film devices. Device reliability, endurance, data retention, and fatigue are found to be influenced more by oxygen vacancies than by structural distortion. Thus, oxygen vacancies serve as preliminary indicators of endurance, data retention, and fatigue in &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;Pr&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;Mn&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; doped BFO thin films. Devices containing &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;7&lt;/mn&gt;&lt;mo&gt;%&lt;/mo&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;mi&gt;Pr&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;%&lt;/mo&gt;&lt;mspace&gt;&lt;/mspa","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"188 ","pages":"Article 109143"},"PeriodicalIF":4.2,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142756622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Strain-induced effects on the physical properties of rare-earth magnetic oxides RMO3 (R= La, Pr; M = Fe, Mn); via first principles 应变对稀土磁性氧化物RMO3 (R= La, Pr)物理性能的影响M = Fe, Mn);通过第一性原理
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-12-01 DOI: 10.1016/j.mssp.2024.109153
Wasif ur Rehman , Akbar Ali , Sarah A. Alsalhi , Taoufik Saidani , Izaz Ul Haq , Imad Khan
The impact of uniaxial strain on the structure, electronic, magnetic, and elastic characteristic of rare-earth transition metal oxides RMO3 (R= La, Pr; M = Fe, Mn) are investigated for potential applications in magnetic storage devices, sensors, photovoltaics, and electronic devices using first-principles based density functional theory calculations, incorporating the Hubbard parameter U. These materials are stable in orthorhombic crystal symmetry (space group Pnma No. 62) and possesses spontaneous MO6 octahedral distortion, which causes stability in the crystal lattice and is responsible to arise cooperative Jahn-Teller (JT) distortions. There is a strong influence of strain on structure parameters such as lattice constants, bond lengths and Q2/Q3 vibrational modes. This influence provides a knob for tuning the physical properties of these materials, which is essential for advanced materials engineering in their technological applications. G-type antiferromagnetic (G-AFM) phase was found to have a favorable magnetic ground state and can be tuned with strain, which can enhance the storage capacity of these materials. These materials are direct band and optically active materials with ground state band gap values 2.11, 2.06, 2.01 and 2.03 eV for LaFeO3, PrFeO3, LaMnO3, and PrMnO3 respectively, the band gap values lies in the visible region of electromagnetic spectrum, enable them for advanced technological applications in transistors, photo-detectors and optoelectronic devices. Further the band gap values can be tuned via strain for desired device applications. The elastic constants calculations reveal that the crystallographic c-axis is more favorable for compressibility as compared to a- and b-axis.
单轴应变对稀土过渡金属氧化物RMO3 (R= La, Pr;利用基于第一性原理的密度泛函理论计算,结合Hubbard参数u,研究了M = Fe, Mn)在磁存储器件、传感器、光伏和电子器件中的潜在应用。这些材料在正交晶体对称(空间群Pnma No. 62)中是稳定的,并且具有自发的MO6八面体畸变,这导致了晶格的稳定性,并导致了合作的Jahn-Teller (JT)畸变。应变对晶格常数、键长和Q2/Q3振动模式等结构参数有较大影响。这种影响为调整这些材料的物理特性提供了一个旋钮,这对于先进材料工程在其技术应用中至关重要。g型反铁磁(G-AFM)相具有良好的磁性基态,可以随应变调谐,从而提高了材料的存储容量。这些材料是直接带和光活性材料,LaFeO3、PrFeO3、LaMnO3和PrMnO3的基态带隙分别为2.11、2.06、2.01和2.03 eV,其带隙值位于电磁波谱的可见区域,使其在晶体管、光电探测器和光电器件中具有先进的技术应用。此外,带隙值可以通过应变来调整,以满足所需的器件应用。弹性常数计算表明,晶体c轴比a轴和b轴更有利于压缩。
{"title":"Strain-induced effects on the physical properties of rare-earth magnetic oxides RMO3 (R= La, Pr; M = Fe, Mn); via first principles","authors":"Wasif ur Rehman ,&nbsp;Akbar Ali ,&nbsp;Sarah A. Alsalhi ,&nbsp;Taoufik Saidani ,&nbsp;Izaz Ul Haq ,&nbsp;Imad Khan","doi":"10.1016/j.mssp.2024.109153","DOIUrl":"10.1016/j.mssp.2024.109153","url":null,"abstract":"<div><div>The impact of uniaxial strain on the structure, electronic, magnetic, and elastic characteristic of rare-earth transition metal oxides RMO<sub>3</sub> (R= La, Pr; M = Fe, Mn) are investigated for potential applications in magnetic storage devices, sensors, photovoltaics, and electronic devices using first-principles based density functional theory calculations, incorporating the Hubbard parameter U. These materials are stable in orthorhombic crystal symmetry (space group Pnma No. 62) and possesses spontaneous MO<sub>6</sub> octahedral distortion, which causes stability in the crystal lattice and is responsible to arise cooperative Jahn-Teller (JT) distortions. There is a strong influence of strain on structure parameters such as lattice constants, bond lengths and Q<sub>2</sub>/Q<sub>3</sub> vibrational modes. This influence provides a knob for tuning the physical properties of these materials, which is essential for advanced materials engineering in their technological applications. G-type antiferromagnetic (G-AFM) phase was found to have a favorable magnetic ground state and can be tuned with strain, which can enhance the storage capacity of these materials. These materials are direct band and optically active materials with ground state band gap values 2.11, 2.06, 2.01 and 2.03 eV for LaFeO<sub>3</sub>, PrFeO<sub>3</sub>, LaMnO<sub>3</sub>, and PrMnO<sub>3</sub> respectively, the band gap values lies in the visible region of electromagnetic spectrum, enable them for advanced technological applications in transistors, photo-detectors and optoelectronic devices. Further the band gap values can be tuned via strain for desired device applications. The elastic constants calculations reveal that the crystallographic <em>c</em>-axis is more favorable for compressibility as compared to <em>a</em>- and <em>b</em>-axis.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"188 ","pages":"Article 109153"},"PeriodicalIF":4.2,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142756619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electrochemically enzyme-free detection of lactic acid in human sweat using magnesium organic framework@carbon nanofiber composite 利用有机镁framework@carbon纳米纤维复合材料电化学无酶检测人体汗液中的乳酸
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-30 DOI: 10.1016/j.mssp.2024.109177
Km Shivangee Kushwaha , Baban Dey , Mohd Shariq Khan , Md Wasi Ahmad , Asad Syed , Hind A. AL-Shwaiman , Ling Shing Wong , Pulak Datta , Arup Choudhury
Lactic acid is a by-product of glycolysis prevalent in the body fluid and significant in a living cell, it is also an important biomolecule that exists in human sweat. Lactic acid is firmly interlinked with various diseases for the direct detection by the technique of current is challenging. Hence, it is important to develop an enzyme-free electrochemical sensor for it. A monometallic salt magnesium-(3-hydroxypyridine-2-carboxilic acid) metal-organic framework anchored at carbon nanofiber mat in the solvothermal process. As prepared Mg(HPCA)MOF@CNF has a good surface area within high porosity and also possesses hydrophilicity, facilitating interaction between the analyte molecule and the active metal site of the MOF network for the redox process, which facilitates fast electron transfer with low resistance, which results in excellent sensitivity. The catalytic activity of MOF was improved in a basic medium, i.e., in pH 8 buffer solution, with excellent electrochemical sensitivity towards lactic acid. The redox reaction was diffusion-controlled and irreversible between lactic acid and hybrid mat. Mg(HPCA)MOF@CNF/GCE depicted the linear range of 0.1–5 mM, and the result of the lower limit of detection is 2.5 μM. The hybrid mat has good interference properties of some species such as sodium hydroxide, potassium chloride, hypoxanthine, xanthine, uric acid, dopamine, and citric acid, bending ability, and good storage capability for up to 35 days. Mg(HPCA)MOF@CNF/GCE demonstrates a significant sensor for the detection of lactic acid in human sweat under natural environments with accuracy and reliability. This work can lead to manufacting innovation in the future.
乳酸是糖酵解的副产物,普遍存在于体液中,在活细胞中具有重要意义,也是人体汗液中存在的重要生物分子。乳酸与多种疾病有着密切的联系,目前用乳酸检测技术直接检测乳酸具有一定的挑战性。因此,开发一种无酶的电化学传感器具有重要的意义。溶剂热法制备了一种单金属盐镁-(3-羟基吡啶-2-羧酸)金属有机骨架。制备的Mg(HPCA)MOF@CNF在高孔隙率下具有良好的比表面积和亲水性,有利于分析物分子与MOF网络的活性金属位点相互作用进行氧化还原过程,有利于电子快速转移,电阻低,具有优异的灵敏度。在碱性介质中,即pH为8的缓冲溶液中,MOF的催化活性得到了提高,对乳酸具有良好的电化学敏感性。Mg(HPCA)MOF@CNF/GCE在0.1 ~ 5mm的线性范围内,检测下限为2.5 μM。杂合垫对氢氧化钠、氯化钾、次黄嘌呤、黄嘌呤、尿酸、多巴胺、柠檬酸等多种物质具有良好的干扰性能,弯曲能力强,贮存时间长达35天。Mg(HPCA)MOF@CNF/GCE是自然环境下人体汗液中乳酸检测的重要传感器,具有准确性和可靠性。这项工作可以导致未来的制造业创新。
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引用次数: 0
Designing ZrO2-blended nanocomposite MIM capacitors for future OFET applications and their characterizations 用于未来OFET应用的zro2 -混合纳米复合MIM电容器的设计及其表征
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-30 DOI: 10.1016/j.mssp.2024.109180
Aybuke Tavasli , Leszek A. Majewski , M. Afsar Uddin , Berta Gómez-Lor , Levent Trabzon , Sheida Faraji
Organic field-effect transistors (OFETs) have been exploited as sensors for a variety of applications due to their excellent advantages over diodes and other electronic devices. Capacitors are one of the key components of the OFET designs that consist of a dielectric layer sandwiched between two parallel metal plates. The dielectric layer should be thin and/or have a high k constant value to achieve a high capacitance value (Ci, areal capacitance), so more charge carriers can be accumulated at the interface between the dielectric and the organic semiconductor, for OFETs to operate under low voltage (< 3 V). In this study, high-k nanocomposites (NCs) of ZrO2 metal oxide ceramic nanoparticles (NPs) in varying concentrations blended in two different polymer matrixes, poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) and cyanoethyl cellulose (CEC) have been utilised as the dielectric layer in metal-insulator-metal (MIM) capacitors. The physical and electrical properties of fabricated MIM capacitors were evaluated. The measured areal capacitance, Ci, values demonstrated a gradual rise with increasing ZrO2 metal oxide content in both polymer matrixes. ZrO2-PVDF-HFP-based capacitors exhibited a two-fold increase in Ci, 91.86 ± 6.1 nF/cm2 (a 140 % increase) for 10 wt % NP content. Similarly, areal capacitance values of 76 ± 3.03 nF/cm2 (a 45 % rise) was measured on MIMs using CZ10 dielectric layer. High average dielectric constant (k) values of 28.61 and 35.68 for CZ5 and PZ5, respectively) were obtained. As expected, leakage current density increased for higher NP % in polymer matrixes. Nevertheless, all MIMs yielded average leakage current density < 1.75 × 10−6 (A/cm2) at 2 V. Therefore, the reported nanocomposites are suitable dielectric layers for OFETs and as platforms for gas, chemical and photoactivated sensing devices.
有机场效应晶体管(ofet)由于其优于二极管和其他电子器件的优异优点,已被用作各种应用的传感器。电容器是OFET设计的关键部件之一,它由夹在两个平行金属板之间的介电层组成。为了获得高电容值(Ci,面电容),介电层应该很薄和/或具有高k常数值,以便在介电层和有机半导体之间的界面处积累更多的载流子,使ofet在低电压(<;在这项研究中,不同浓度的ZrO2金属氧化物陶瓷纳米颗粒(NPs)的高k纳米复合材料(nc)混合在两种不同的聚合物基体中,聚偏氟乙烯-共六氟丙烯(PVDF-HFP)和氰乙基纤维素(CEC)被用作金属-绝缘体-金属(MIM)电容器的介电层。对制备的MIM电容器的物理和电学性能进行了评价。测量的面积电容Ci值随着ZrO2金属氧化物含量的增加而逐渐升高。zro2 - pvdf - hfp基电容器的Ci增加了两倍,当NP含量为10 wt %时,Ci增加了91.86±6.1 nF/cm2(增加了140%)。同样,在使用CZ10介电层的mim上测量到的面电容值为76±3.03 nF/cm2(上升45%)。z5和PZ5的平均介电常数(k)分别为28.61和35.68。正如预期的那样,聚合物基体中NP %越高,泄漏电流密度越高。然而,所有的mim都产生了平均泄漏电流密度<;1.75 × 10−6 (A/cm2)。因此,所报道的纳米复合材料是ofet的合适介质层,也是气体、化学和光激活传感器件的平台。
{"title":"Designing ZrO2-blended nanocomposite MIM capacitors for future OFET applications and their characterizations","authors":"Aybuke Tavasli ,&nbsp;Leszek A. Majewski ,&nbsp;M. Afsar Uddin ,&nbsp;Berta Gómez-Lor ,&nbsp;Levent Trabzon ,&nbsp;Sheida Faraji","doi":"10.1016/j.mssp.2024.109180","DOIUrl":"10.1016/j.mssp.2024.109180","url":null,"abstract":"<div><div>Organic field-effect transistors (OFETs) have been exploited as sensors for a variety of applications due to their excellent advantages over diodes and other electronic devices. Capacitors are one of the key components of the OFET designs that consist of a dielectric layer sandwiched between two parallel metal plates. The dielectric layer should be thin and/or have a high <em>k</em> constant value to achieve a high capacitance value (C<sub>i</sub>, areal capacitance), so more charge carriers can be accumulated at the interface between the dielectric and the organic semiconductor, for OFETs to operate under low voltage (&lt; 3 V). In this study, high-<em>k</em> nanocomposites (NCs) of ZrO<sub>2</sub> metal oxide ceramic nanoparticles (NPs) in varying concentrations blended in two different polymer matrixes, poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) and cyanoethyl cellulose (CEC) have been utilised as the dielectric layer in metal-insulator-metal (MIM) capacitors. The physical and electrical properties of fabricated MIM capacitors were evaluated. The measured areal capacitance, <em>C</em><sub><em>i</em></sub>, values demonstrated a gradual rise with increasing ZrO<sub>2</sub> metal oxide content in both polymer matrixes. ZrO<sub>2</sub>-PVDF-HFP-based capacitors exhibited a two-fold increase in <em>C</em><sub><em>i</em></sub>, 91.86 ± 6.1 nF/cm<sup>2</sup> (a 140 % increase) for 10 wt % NP content. Similarly, areal capacitance values of 76 ± 3.03 nF/cm<sup>2</sup> (a 45 % rise) was measured on MIMs using CZ10 dielectric layer. High average dielectric constant (<em>k</em>) values of 28.61 and 35.68 for CZ5 and PZ5, respectively) were obtained. As expected, leakage current density increased for higher NP % in polymer matrixes. Nevertheless, all MIMs yielded average leakage current density &lt; 1.75 × 10<sup>−6</sup> (A/cm<sup>2</sup>) at 2 V. Therefore, the reported nanocomposites are suitable dielectric layers for OFETs and as platforms for gas, chemical and photoactivated sensing devices.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"188 ","pages":"Article 109180"},"PeriodicalIF":4.2,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747632","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hydrogen behavior and microstructural evolution in flexible IGZO thin films under stress 应力作用下柔性IGZO薄膜中的氢行为和微观结构演变
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-29 DOI: 10.1016/j.mssp.2024.109151
Bin Liu , Zhen Shen , Xuyang Li , Dan Kuang , Xianwen Liu , Shuo Zhang , Congyang Wen , Xiaorui Zi , Xi Zhang , Haoran Sun , Guangcai Yuan , Jian Guo , Ce Ning , Dawei Shi , Anyuan Qiu , Feng Wang , Zhinong Yu
In this study, we investigated the effect of mechanical stress on hydrogen diffusion in flexible amorphous InGaZnO (a-IGZO) thin films and the resulting microstructural changes. The cyclic bending test under different curvature radii (R) revealed significant morphological evolution and bond state changes in IGZO thin films. As the curvature radius decreases from 20 mm to 5 mm, the surface of the sample gradually becomes rough and cracks appear. Simultaneously, changes in nanoscale topological structure and chemical composition exhibit stronger hydrogen diffusion and structural relaxation: The oxygen-hydrogen (O-H) bond content increased from 19 % to 55 %, while the metal-oxygen (M − O) bond content decreased from 50 % to 28 %. The M − H content increased, and In-H related structures underwent transformation. The radius of gyration (Rg) increasing from 1.652 nm to 1.812 nm. These results provide quantitative insights into the stability and performance of IGZO-based flexible electronic devices under mechanical deformation.
在本研究中,我们研究了机械应力对氢在柔性非晶InGaZnO (a-IGZO)薄膜中扩散的影响以及由此产生的微观结构变化。不同曲率半径(R)下的循环弯曲试验表明,IGZO薄膜的形态演变和键态变化显著。随着曲率半径从20 mm减小到5 mm,试样表面逐渐变得粗糙,出现裂纹。同时,纳米级拓扑结构和化学成分的变化表现出更强的氢扩散和结构弛豫:氧-氢(O- h)键的含量从19%增加到55%,而金属-氧(M−O)键的含量从50%下降到28%。M−H含量增加,In-H相关结构发生转变。旋转半径(Rg)由1.652 nm增加到1.812 nm。这些结果为基于igzo的柔性电子器件在机械变形下的稳定性和性能提供了定量的见解。
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引用次数: 0
Effect of growth temperature on crystalline quality of epitaxial MnSnO3 thin films 生长温度对外延二氧化锰薄膜结晶质量的影响
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-29 DOI: 10.1016/j.mssp.2024.109170
Hongyan Zhu, Biao Zhang, Yuankang Wang, Caina Luan, Jin Ma, Hongdi Xiao
Epitaxial single-crystal MnSnO3 thin films were deposited on single-crystal Al2O3 substrates using pulsed laser deposition (PLD) technology, and an analysis was conducted on the impact of the growth temperature on the crystalline quality of the films. The test results show that the growth of MnSnO3 thin films at 900 °C results in sharp diffraction peaks with high intensity in the c-axis direction, better crystalline quality (FWHM of XRD 2θ peak: 0.24°), less roughness (RSM: 0.67 nm) and wider optical band gap (Eg = 2.91 eV) compared with the grown samples at other temperatures. The MnSnO3 thin film deposited at 900 °C exhibits strong photoluminescence at 341.1 and 423.1 nm, as well as high ferroelectric polarization of ∼40 μC/cm2. The fabrication of epitaxial MnSnO3 thin films opens up a new avenue for further research into their ferroelectric photovoltaic properties.
采用脉冲激光沉积(PLD)技术在单晶Al2O3衬底上沉积了外延单晶MnSnO3薄膜,并分析了生长温度对薄膜结晶质量的影响。测试结果表明:与其他温度下生长的样品相比,在900℃下生长的MnSnO3薄膜在C轴方向出现了高强度的尖锐衍射峰,晶体质量更好(XRD 2θ峰FWHM: 0.24°),粗糙度更小(RSM: 0.67 nm),光学带隙更宽(Eg = 2.91 eV)。在900℃下沉积的mnnsno3薄膜在341.1 nm和423.1 nm处表现出较强的光致发光,铁电极化强度达到~ 40 μC/cm2。外延二氧化锰薄膜的制备为进一步研究其铁电光伏特性开辟了新的途径。
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引用次数: 0
Bundling effect of semiconductor-enriched single-walled carbon nanotube networks on field-effect transistor performance 富半导体单壁碳纳米管网络对场效应晶体管性能的捆绑效应
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-29 DOI: 10.1016/j.mssp.2024.109174
Juyeon Seo , Seung Hun Park , Jianlin Li , Sanghyun Hong , Young Lae Kim , Byungjin Cho , Hak Soo Choi , Yung Joon Jung
Despite continual progress in creating semiconductor-enriched single-walled carbon nanotube (SWCNT) networks, significant challenges still remain in achieving electronically homogeneous channels for field-effect transistors (FETs) due to persisting metallic percolation and uncontrollable nanotube bundling. To address this critical issue, we systematically explored the bundling effect of the SWCNTs on the electrical characteristics of SWCNT network-based FETs. Devices with higher bundle density and larger bundles showed enhanced FET metrics in drive current, on/off ratio, subthreshold swing, transconductance, and thermal dependence, thereby enabling highly uniform and integrated SWCNT FETs at wafer scale. These performance enhancements are attributed to the increased conduction channels, the metallic CNT shielding effect in dense, thick, and locally aligned SWCNT bundles, and enhanced contact properties. Additionally, SWCNT network-based FETs were demonstrated as biosensors to detect the influenza A H5N1 virus. Larger bundles and higher densities of SWCNT improved sensing performance due to enhanced semiconducting properties and the metallic screening effect within the bundles.
尽管在创建半导体富集的单壁碳纳米管(SWCNT)网络方面不断取得进展,但由于持续的金属渗透和不可控的纳米管捆绑,在实现场效应晶体管(fet)的电子均匀通道方面仍然存在重大挑战。为了解决这一关键问题,我们系统地探索了SWCNTs对基于SWCNTs网络的fet电特性的捆绑效应。具有更高束密度和更大束的器件在驱动电流、开/关比、亚阈值摆幅、跨导和热依赖性方面显示出增强的FET指标,从而在晶圆尺度上实现高度均匀和集成的swcnts FET。这些性能的增强是由于增加了传导通道,金属碳纳米管在致密、厚和局部排列的碳纳米管束中的屏蔽效应,以及增强的接触性能。此外,基于swcnts网络的fet被证明是检测甲型H5N1流感病毒的生物传感器。更大的碳纳米管束和密度更高的碳纳米管束由于增强的半导体特性和束内的金属屏蔽效应而改善了传感性能。
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引用次数: 0
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Materials Science in Semiconductor Processing
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