Applied Surface Science Advances最新文献

英文中文

Microstructural characterization and corrosion analysis of HA/TiO2 and HA/ZrO2 composite coating on Ti- alloy by laser cladding 激光熔覆 Ti- 合金上 HA/TiO2 和 HA/ZrO2 复合涂层的微结构表征和腐蚀分析

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-11-08 DOI: 10.1016/j.apsadv.2024.100655

Renu Kumari , Sumit Kumar , Alok Kumar Das , Ananad Mohan Murmu , Kumari Kanchan

Titanium alloy implants release metallic ions into the bloodstream and high corrosion rate in physiological environment due to change in pH level. Here in, bio-ceramic HA coating and HA based binary composite coating (HA/TiO₂ and HA/ZrO₂) have been developed on Ti-6Al-4 V alloy for improvement in corrosion resistance and reduction in the metal ion release. In this study, HA, HA/TiO₂, and HA/ZrO₂ coating have been developed by using a 400 W, 1070 nm fiber laser cladding process. Microstructural characterization was performed using 3D-optical profilometer, FESEM, EDS, and XRD, while electrochemical properties were analyzed in simulated body fluid. The Ca/P ratio indicated HA decomposition into calcium phosphate during the laser process. Phase analysis identified α-Ti, Ca₂P₂O₇, TiO₂, and CaTiO₃ in HA/TiO₂ cladding, and α-Ti, Ca₃(PO₄)₂, Ca₂P₂O₇, TiO₂, CaTiO₃, and CaZrO₃ in HA/ZrO₂ cladding. The analysis revealed that HA-based composite cladding produced a more corrosion resistant surface as compared to HA cladding and Ti-6Al-4 V alloy. However, HA/TiO₂ composite cladding significantly reduced corrosion current density, corrosion rate and increasing polarization resistance.

From the obtained results it is concluded that HA/ TiO₂ and HA/ ZrO₂ composite coating developed by laser cladding process, give cracks free structure and significantly decreased corrosion rate as compared to HA coating. This composite coating would be beneficial for improving orthopedic implant performance, and long-term durability.

钛合金植入物会向血液中释放金属离子，在生理环境中会因 pH 值变化而产生高腐蚀率。在此，我们在 Ti-6Al-4 V 合金上开发了生物陶瓷 HA 涂层和基于 HA 的二元复合涂层（HA/TiO2 和 HA/ZrO2），以提高耐腐蚀性并减少金属离子释放。在这项研究中，采用 400 W、1070 nm 光纤激光熔覆工艺开发了 HA、HA/TiO2 和 HA/ZrO2 涂层。使用三维光学轮廓仪、FESEM、EDS 和 XRD 进行了微结构表征，并在模拟体液中分析了电化学特性。Ca/P 比率表明 HA 在激光过程中分解为磷酸钙。相分析表明，在 HA/TiO2 包层中存在 α-Ti、Ca2P2O7、TiO2 和 CaTiO3；在 HA/ZrO2 包层中存在 α-Ti、Ca3(PO4)2、Ca2P2O7、TiO2、CaTiO3 和 CaZrO3。分析表明，与 HA 包层和 Ti-6Al-4 V 合金相比，HA 基复合包层产生了更耐腐蚀的表面。从获得的结果可以得出结论，与 HA 涂层相比，通过激光熔覆工艺开发的 HA/ TiO2 和 HA/ ZrO2 复合涂层具有无裂纹结构，并能显著降低腐蚀速率。这种复合涂层有利于提高骨科植入物的性能和长期耐久性。

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引用次数: 0

Nano-Surface Coatings-Inorganic and Organic Nano-Surface Coatings for Food Packaging and Dentistry 纳米表面涂层-用于食品包装和牙科的无机和有机纳米表面涂层

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-11-06 DOI: 10.1016/j.apsadv.2024.100653

Kandasamy Saravanakumar , Hafiz M.N. Iqbal , Myeong-Hyeon Wang

引用次数: 0

Performance analysis of turning operation parameters empirically on Delrin 根据经验对 Delrin 车削操作参数进行性能分析

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-11-01 DOI: 10.1016/j.apsadv.2024.100652

B. Sureshkumar , G. Navaneethakrishnan , S. Vidyasagar , R. Palanisamy , Subhashree Choudhury

Delrin is the best additional material for metals because of its inherent qualities, such as great wear resistance and tensile strength. The main aim of this work is to investigate how independent variables like feed rate, spindle speed, and depth of cut are significant for dependent variables such as surface roughness, temperature, stresses, and material removal rate on novel material Delrin. The independent variable ranges are selected based on tool and workpiece material combinations and machine tool specification as spindle speed 230 – 844 rpm, feed rate 0.5 – 1.5 mm/rev, and depth of cut 1 – 3 mm. Based on the L27 orthogonal array experimental plan 27 numbers of experiments are conducted by the design of experiment concepts. The theoretical investigation through response surface methodology is also conducted to establish how independent variables affected dependent variables when Delrin was being machined. The independent variable's significance is determined by the ANOVA table for all the considered responses. In addition to the considered flow of work, the experiential model is developed by the utilization of regression analysis. The developed models are confirmed by experimental data and the models have the best validation results with the experimental results.

Delrin 是金属的最佳附加材料，因为它具有耐磨性和抗拉强度等固有特性。这项工作的主要目的是研究进给速率、主轴转速和切削深度等自变量对新型材料 Delrin 的表面粗糙度、温度、应力和材料去除率等因变量的影响。根据刀具和工件材料组合以及机床规格，选择自变量范围为主轴转速 230 - 844 rpm、进给率 0.5 - 1.5 mm/rev、切削深度 1 - 3 mm。根据 L27 正交阵列实验方案，采用实验设计概念进行了 27 次实验。还通过响应面方法进行了理论研究，以确定在加工 Delrin 时，自变量如何影响因变量。自变量的显著性由所有考虑的反应的方差分析表确定。除了考虑工作流程外，还利用回归分析建立了经验模型。所建立的模型得到了实验数据的证实，模型与实验结果的验证结果最佳。

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引用次数: 0

Surface Engineered 2D Materials based Platforms for Advanced Technologies 基于表面工程二维材料的先进技术平台

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-11-01 DOI: 10.1016/j.apsadv.2024.100654

Avtar Singh , Ajeet Kaushik

引用次数: 0

The essential synergy between experiments and theory in applied surface science 应用表面科学中实验与理论的重要协同作用

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-10-30 DOI: 10.1016/j.apsadv.2024.100651

Alfredo Juan

引用次数: 0

Manufacturing and properties characterization of Ti patterned coatings for water electrolyzers by CSAM 利用 CSAM 分析水电解槽钛花纹涂层的制造和性能特征

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-10-25 DOI: 10.1016/j.apsadv.2024.100649

Andrea Garfias , María Sarret , Javier Sánchez , Irene G. Cano , Vicente Albaladejo-Fuentes , Teresa Andreu

This work investigates the microstructure and manufacturing control of the masked Cold Spray Additive Manufacturing (CSAM) strategy for producing of new bipolar plates (BPPs) for Proton Exchange Membrane (PEM) electrolyzers, using low-cost, lightweight, and machinable materials. CSAM is a solid-state process capable of fabricating 3D patterned parts based on a bottom-up approach using masks with a desired pattern. This study focuses on the dimensional and microstructural characteristics of pin fins fabricated with spherical (Ti-S) and irregular (Ti-I) Ti powders using the masked CSAM technology. Additionally, the performance of both Ti parts for its application in PEM electrolyzers was evaluated in terms of corrosion resistance and interfacial contact resistance (ICR). The results demonstrated that the masked CSAM technology allowed precise control and customization of the dimensions of the 3D-printed pin fins, obtaining porosity values of 6 ± 1 % for Ti-S and 4 ± 1 % for Ti-I. The evaluation of the corrosion resistance of the CSAM Ti patterned parts showed that for both Ti-S and Ti-I powders a stable oxide film at the typical operation potential (1.8 V vs Ag/AgCl) of a PEM water electrolyzer was formed without signs of pitting corrosion. Finally, at a compaction pressure of 150 N/cm² ICR values of 42 ± 19, 40 ± 13, and 24 ± 7 mΩ·cm² were obtained for Ti-I, Ti-S, and standard Ti Bulk, respectively. The results suggest than the masked CSAM technology shows great potential for the fabrication of Ti BPPs.

这项研究探讨了掩模冷喷增材制造（CSAM）战略的微观结构和制造控制，该战略用于使用低成本、轻质和可加工材料生产质子交换膜（PEM）电解器的新型双极板（BPP）。CSAM 是一种固态工艺，能够基于自下而上的方法，使用带有所需图案的掩模制造三维图案部件。本研究的重点是利用掩模 CSAM 技术，研究球形（Ti-S）和不规则（Ti-I）钛粉末制造的针翅片的尺寸和微观结构特征。此外，还从耐腐蚀性和界面接触电阻 (ICR) 的角度评估了这两种钛部件在 PEM 电解槽中的应用性能。结果表明，遮蔽式 CSAM 技术可以精确控制和定制 3D 打印针翅片的尺寸，Ti-S 的孔隙率值为 6 ± 1 %，Ti-I 的孔隙率值为 4 ± 1 %。对 CSAM Ti 图形部件耐腐蚀性的评估表明，Ti-S 和 Ti-I 粉末在 PEM 水电解槽的典型工作电位（1.8 V 对 Ag/AgCl）下形成了稳定的氧化膜，没有点蚀迹象。最后，在 150 N/cm2 的压实压力下，Ti-I、Ti-S 和标准 Ti Bulk 的 ICR 值分别为 42 ± 19、40 ± 13 和 24 ± 7 mΩ-cm2。这些结果表明，掩模 CSAM 技术在制造钛 BPP 方面具有巨大的潜力。

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引用次数: 0

Exploring the role of edges in surface functionalization and stability of plasma-modified carbon materials: Experimental and DFT insights 探索边缘在等离子体改性碳材料的表面功能化和稳定性中的作用：实验和 DFT 见解

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-10-23 DOI: 10.1016/j.apsadv.2024.100648

Divya Kumar, Marek Białoruski, Witold Piskorz, Andrzej Kotarba

Effective surface functionalization of carbon nanomaterials plays a crucial role in various applications. We investigated the impact of edges on surface functionalization and stability of oxygen-modified carbon materials using a combination of experimental techniques and Density Functional Theory (DFT) insights. Graphenic paper, highly oriented pyrolytic graphite (HOPG), and graphenic flakes were employed as model systems, with oxygen plasma treatment (generator power 100 W, oxygen pressure 0.2 mbar, exposure time 6 – 300 s) serving as the modification method. Surface morphology and chemical composition were characterized using scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and Raman spectroscopy. The results revealed the introduction of oxygen functional groups on the investigated carbon surfaces (up to 20 at % by XPS) whereas; the structural integrity of the materials remained intact upon plasma modification (SEM, Raman). Work function was used as a sensitive parameter for monitoring the surface changes (increase by ∼1.4 eV, 1.3 eV, and 1 eV for graphenic paper, HOPG, and graphenic flakes, respectively) while time-dependent measurements revealed distinct kinetic processes governing the decay of functionalization, highlighting the role of surface defects in post-plasma processes. DFT calculations provided molecular-level insights into the surface processes, elucidating the mechanisms underlying the diffusion of hydroxyls, their recombination, and water desorption. Since the calculated activation barrier for recombination on basal graphenic planes (∼1.0 eV) and edges (∼5.5 eV) are distinctly different, it can be thus concluded that the persistent functionalization is due to the surface edges. Our findings contribute to a deeper understanding of surface modification processes of carbon materials and offer rationales for the design of advanced functional nanomaterials with tailored surface properties.

碳纳米材料的有效表面功能化在各种应用中起着至关重要的作用。我们采用实验技术和密度泛函理论（DFT）相结合的方法，研究了边缘对氧改性碳材料表面官能化和稳定性的影响。以石墨烯纸、高取向热解石墨（HOPG）和石墨烯薄片为模型系统，采用氧等离子体处理（发生器功率 100 W，氧压 0.2 mbar，曝光时间 6 - 300 s）作为改性方法。使用扫描电子显微镜 (SEM)、X 射线光电子能谱 (XPS) 和拉曼光谱对其表面形貌和化学成分进行了表征。结果显示，所研究的碳表面引入了氧官能团（XPS 高达 20%），而等离子体改性后材料的结构完整性保持不变（扫描电镜、拉曼光谱）。功函数被用作监测表面变化的敏感参数（石墨烯纸、HOPG 和石墨烯薄片的功函数分别增加了 1.4 eV、1.3 eV 和 1 eV），而随时间变化的测量揭示了官能化衰减的独特动力学过程，突出了表面缺陷在等离子体后过程中的作用。DFT 计算为表面过程提供了分子层面的见解，阐明了羟基扩散、羟基重组和水脱附的基本机制。由于基底石墨烯平面（∼1.0 eV）和边缘（∼5.5 eV）上计算出的重组活化势垒截然不同，因此可以得出结论：持久官能化是由于表面边缘造成的。我们的发现有助于加深对碳材料表面改性过程的理解，并为设计具有定制表面特性的先进功能纳米材料提供了理论依据。

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引用次数: 0

Multidimensional woodchips-like Mn-metal-organic framework for asymmetric supercapacitor devices 用于不对称超级电容器设备的多维木片状锰金属有机框架

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-10-21 DOI: 10.1016/j.apsadv.2024.100650

Uma Shankar Veerasamy , Narayanamoorthi Eswaran , Konlayutt Punyawudho , Yuttana Mona , Nakorn Tippayawong , Pana Suttakul , Ramnarong Wanison

Multidimensional manganese-metal organic frameworks (Mn-MOF) are synthesized using 1,2,4,5-Benzene tetracarboxylic acid (BTTC) at various temperatures (100–160 °C). The Fourier-transform infrared spectroscopy (FT-IR) and X-ray diffraction (XRD) techniques successfully confirm the formation of Mn-MOF. Among the various temperatures, the Mn-MOF synthesized at 140 °C (Mn-MOF@BTTC-140) is remarkable because it has excellent crystallinity and a unique morphology, i.e., woodchips-like structure. The synthesized Mn-MOF@BTTC materials are used in supercapacitor applications. In comparison to all materials, Mn-MOF@BTTC-140 revealed the maximum specific capacitance (Cs) of 627 F g^-1 @ 1 A g^-1, and it displayed 91 % capacitance retention even after the 6000 cycles at a current density of 10 A g^-1. Furthermore, the supercapacitor device (SD) constructed using carbon nanofibers (CNF) as the negative electrode and Mn-MOF@BTTC-140 as the positive electrode delivered an energy density of 25 W h kg^-1 at a power density of 532 W kg^-1. Ultimately, LED lighting demonstrates that our fabricated materials suit practical applications.

使用 1,2,4,5-苯四甲酸（BTTC）在不同温度（100-160 °C）下合成了多维锰金属有机框架（Mn-MOF）。傅立叶变换红外光谱（FT-IR）和 X 射线衍射（XRD）技术成功证实了锰-MOF 的形成。在不同温度下合成的 Mn-MOF（Mn-MOF@BTTC-140）具有优异的结晶度和独特的形态，即类似木片的结构，因而引人注目。合成的 Mn-MOF@BTTC 材料可用于超级电容器。与所有材料相比，Mn-MOF@BTTC-140 的最大比电容（Cs）为 627 F g-1 @ 1 A g-1，即使在 10 A g-1 的电流密度下循环 6000 次，其电容保持率仍高达 91%。此外，以纳米碳纤维（CNF）为负极、Mn-MOF@BTTC-140 为正极构建的超级电容器装置（SD）在功率密度为 532 W kg-1 时，能量密度达到 25 W h kg-1。最终，LED 照明证明了我们制造的材料适合实际应用。

{"title":"Multidimensional woodchips-like Mn-metal-organic framework for asymmetric supercapacitor devices","authors":"Uma Shankar Veerasamy , Narayanamoorthi Eswaran , Konlayutt Punyawudho , Yuttana Mona , Nakorn Tippayawong , Pana Suttakul , Ramnarong Wanison","doi":"10.1016/j.apsadv.2024.100650","DOIUrl":"10.1016/j.apsadv.2024.100650","url":null,"abstract":"<div><div>Multidimensional manganese-metal organic frameworks (Mn-MOF) are synthesized using 1,2,4,5-Benzene tetracarboxylic acid (BTTC) at various temperatures (100–160 °C). The Fourier-transform infrared spectroscopy (FT-IR) and X-ray diffraction (XRD) techniques successfully confirm the formation of Mn-MOF. Among the various temperatures, the Mn-MOF synthesized at 140 °C (Mn-MOF@BTTC-140) is remarkable because it has excellent crystallinity and a unique morphology, i.e., woodchips-like structure. The synthesized Mn-MOF@BTTC materials are used in supercapacitor applications. In comparison to all materials, Mn-MOF@BTTC-140 revealed the maximum specific capacitance (Cs) of 627 F g<sup>-1</sup> @ 1 A g<sup>-1</sup>, and it displayed 91 % capacitance retention even after the 6000 cycles at a current density of 10 A g<sup>-1</sup>. Furthermore, the supercapacitor device (SD) constructed using carbon nanofibers (CNF) as the negative electrode and Mn-MOF@BTTC-140 as the positive electrode delivered an energy density of 25 W h kg<sup>-1</sup> at a power density of 532 W kg<sup>-1</sup>. Ultimately, LED lighting demonstrates that our fabricated materials suit practical applications.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"24 ","pages":"Article 100650"},"PeriodicalIF":7.5,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142528417","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Designing g-C3N4/NiFe2O4 S-scheme heterojunctions for efficient photocatalytic degradation of Rhodamine B and tetracycline hydrochloride 设计用于高效光催化降解罗丹明 B 和盐酸四环素的 g-C3N4/NiFe2O4 S 型异质结

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-10-20 DOI: 10.1016/j.apsadv.2024.100647

Subhasish Mishra , Lopamudra Acharya , S. Sharmila , Kali Sanjay , Rashmi Acharya

Semiconductor based photocatalysis is considered as an effective and sustainable approach for the efficient treatment of effluents containing organic dyes and pharmaceuticals. Herein, visible light responsive g-C₃N₄/ NiFe₂O₄ (CN/NF) composite photocatalysts were designed by sol-gel auto-combustion assisted calcination method using ethylene glycol (EG) as a chelating agent. Bidentate nature and lower molecular weight of EG favour slow hydrolysis of Ni²⁺ and Fe³⁺ ions followed by formation of homogenous gel phase which under auto-combustion produced NF precursors. Calcination of the mixture of dicyandiamide (DCDA) and predetermined amount of NF precursors at 550 °C for 4 h resulted in the formation of CN/NF nanocomposites in which NF nanoparticles are anchored on thick plates of porous CN. The construction of CN/NF S-scheme heterojunctions was established through XPS studies and scavenging tests. The 10CN/NF nanocomposite exhibited superior photocatalytic Rhodamine B (RhB) degradation efficiency (98.6 %) which is 2.7 and 3.1 folds superior than that of pure NF and CN respectively. Additionally, the photocatalytic performance of 10CN/NF for tetracycline hydrochloride (TCH) degradation was found to be 84.32 %. The degradation efficiency was around 1.75 and 2.6 times higher than that was observed for pristine NF and CN correspondingly. The current study will bring fresh insights into the synthesis of CN/NF heterojunctions with an S-scheme charge transfer channel for the efficient treatment of waste waters containing dyes and antibiotics.

基于半导体的光催化技术被认为是高效处理含有有机染料和药物的污水的一种有效且可持续的方法。本文以乙二醇（EG）为螯合剂，通过溶胶-凝胶自燃辅助煅烧法设计了可见光响应型 g-C3N4/ NiFe2O4 (CN/NF) 复合光催化剂。EG 的双螯合性质和较低的分子量有利于 Ni2+ 和 Fe3+ 离子的缓慢水解，随后形成均匀的凝胶相，在自燃烧条件下产生 NF 前体。在 550 °C 下煅烧双氰胺（DCDA）和预定量的 NF 前体混合物 4 小时后，形成了 CN/NF 纳米复合材料，其中 NF 纳米颗粒锚定在多孔 CN 的厚板上。通过 XPS 研究和清除测试，确定了 CN/NF S 型异质结的构建。10CN/NF 纳米复合材料表现出卓越的光催化罗丹明 B（RhB）降解效率（98.6%），分别是纯 NF 和 CN 的 2.7 倍和 3.1 倍。此外，10CN/NF 对盐酸四环素（TCH）降解的光催化性能为 84.32%。降解效率分别是原始 NF 和 CN 的 1.75 倍和 2.6 倍。目前的研究将为合成具有 S 型电荷转移通道的 CN/NF 异质结，从而高效处理含有染料和抗生素的废水带来新的启示。

{"title":"Designing g-C3N4/NiFe2O4 S-scheme heterojunctions for efficient photocatalytic degradation of Rhodamine B and tetracycline hydrochloride","authors":"Subhasish Mishra , Lopamudra Acharya , S. Sharmila , Kali Sanjay , Rashmi Acharya","doi":"10.1016/j.apsadv.2024.100647","DOIUrl":"10.1016/j.apsadv.2024.100647","url":null,"abstract":"<div><div>Semiconductor based photocatalysis is considered as an effective and sustainable approach for the efficient treatment of effluents containing organic dyes and pharmaceuticals. Herein, visible light responsive g-C<sub>3</sub>N<sub>4</sub>/ NiFe<sub>2</sub>O<sub>4</sub> (CN/NF) composite photocatalysts were designed by sol-gel auto-combustion assisted calcination method using ethylene glycol (EG) as a chelating agent. Bidentate nature and lower molecular weight of EG favour slow hydrolysis of Ni<sup>2+</sup> and Fe<sup>3+</sup> ions followed by formation of homogenous gel phase which under auto-combustion produced NF precursors. Calcination of the mixture of dicyandiamide (DCDA) and predetermined amount of NF precursors at 550 °C for 4 h resulted in the formation of CN/NF nanocomposites in which NF nanoparticles are anchored on thick plates of porous CN. The construction of CN/NF S-scheme heterojunctions was established through XPS studies and scavenging tests. The 10CN/NF nanocomposite exhibited superior photocatalytic Rhodamine B (RhB) degradation efficiency (98.6 %) which is 2.7 and 3.1 folds superior than that of pure NF and CN respectively. Additionally, the photocatalytic performance of 10CN/NF for tetracycline hydrochloride (TCH) degradation was found to be 84.32 %. The degradation efficiency was around 1.75 and 2.6 times higher than that was observed for pristine NF and CN correspondingly. The current study will bring fresh insights into the synthesis of CN/NF heterojunctions with an S-scheme charge transfer channel for the efficient treatment of waste waters containing dyes and antibiotics.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"24 ","pages":"Article 100647"},"PeriodicalIF":7.5,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142528413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

First-Principle Calculations of Interfacial Resistance between Nickel Silicide and Hyperdoped Silicon with N-Type Dopants Arsenic, Phosphorus, Antimony, Selenium and Tellurium 硅化镍与含有 N 型掺杂剂砷、磷、锑、硒和碲的高掺杂硅之间界面电阻的第一原理计算

IF 7.5 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances

Pub Date : 2024-10-12 DOI: 10.1016/j.apsadv.2024.100646

Changmin Lim , Shinyeong Park , Jiwon Chang

The interfacial resistance between NiSi₂ and n-type doped Si was investigated using density functional theory calculations with hybrid functionals. We explored the resistance of Si at different doping concentrations by assigning an effective potential to each Si atom. Then, the valley filtering effect at the NiSi₂/Si interface was estimated by comparing the transmission spectra of NiSi₂ and Si. We also examined the interfacial resistance between NiSi₂ and hyperdoped Si with substitutional n-type dopants, including pnictogen (P, As and Sb) and chalcogen (Se and Te) atoms. Two types of substitutional dopant structures (a single dopant and a dopant dimer) were considered. The formation and binding energies of a single P/Te and a P/Te dimer were investigated to understand the stability in Si. The resistances of Si with a single dopant and with a dopant dimer at high doping concentrations were calculated to show that the resistance as low as ∼

4 \times 10^{- 11} Ω \cdot c m^{2}

can be achieved with a single dopant (P, As and Sb). However, at high doping concentration where a dopant dimer forms, a P dimer cannot effectively donate electrons, resulting in high resistance, while a Te dimer can still provide electrons, achieving a resistance of ∼

2 \times 10^{- 10} Ω \cdot c m^{2}

. Therefore, the chalcogen deep donor atoms (Se and Te) can be effective n-type donors and lower the silicide contact resistance at the interface where Si is extremely highly n-type doped.

我们使用混合函数的密度泛函理论计算研究了 NiSi2 和 n 型掺杂硅之间的界面电阻。我们为每个硅原子分配了一个有效电势，从而探索了不同掺杂浓度下的硅电阻。然后，通过比较 NiSi2 和 Si 的透射光谱，估算了 NiSi2/Si 界面的滤谷效应。我们还研究了 NiSi2 与超掺杂硅之间的界面电阻，其中包含取代 n 型掺杂剂，包括对掺杂原子（P、As 和 Sb）和掺杂原子（Se 和 Te）。研究考虑了两种置换掺杂结构（单一掺杂和掺杂二聚体）。研究了单一 P/Te 和 P/Te 二聚体的形成和结合能，以了解其在硅中的稳定性。计算了高掺杂浓度下含有单一掺杂剂和掺杂剂二聚体的硅的电阻，结果表明，单一掺杂剂（P、As 和 Sb）可实现低至 ∼ 4×10-11Ω-cm2 的电阻。然而，在高掺杂浓度下会形成掺杂二聚体，P 二聚体不能有效地提供电子，从而导致高电阻，而 Te 二聚体仍能提供电子，从而实现 ∼ 2×10-10Ω-cm2 的电阻。因此，在硅极度掺杂 n 型元素的界面上，查尔根深供体原子（Se 和 Te）可以成为有效的 n 型供体，并降低硅化物的接触电阻。

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