Pub Date : 2026-01-06DOI: 10.1016/j.surfin.2026.108438
David Kwihangana, Zhongyao Li
Two-dimensional (2D) Janus materials have recently attracted significant attention owing to their potential for advancing spintronic devices applications. In this study, we employ density functional theory (DFT) calculations to investigate the electronic properties of the Janus In2TeSe monolayer. The spin-orbit coupling (SOC) and broken mirror symmetry in this monolayer induce significant Rashba spin splitting near the conduction band minimum (CBM) at the Γ point, and the Rashba strength is as large as 0.44 eVÅ. Therefore, a 2D free electron gas with a strong Rashba SOC can be realized through n-type doping of the Janus In2TeSe monolayer. Furthermore, the Rashba effect can be easily distinguished owing to the absence of nearby competing energy bands around the CBM of In2TeSe. External electric field and in-plane biaxial strain significantly modify the internal electric field, leading to notable changes in the band structure and Rashba spin splitting. Orbital composition analysis reveals that these external perturbations affect the contribution of the Te-pz orbital, resulting in a pronounced Rashba spin splitting. Additionally, we explored the influence of Te doping concentration on the Rashba effect by examining different atomic configurations. These findings highlight the Janus In2TeSe monolayer as a promising candidate for future spin-based devices.
{"title":"Rashba spin splitting in Janus In2TeSe monolayer","authors":"David Kwihangana, Zhongyao Li","doi":"10.1016/j.surfin.2026.108438","DOIUrl":"10.1016/j.surfin.2026.108438","url":null,"abstract":"<div><div>Two-dimensional (2D) Janus materials have recently attracted significant attention owing to their potential for advancing spintronic devices applications. In this study, we employ density functional theory (DFT) calculations to investigate the electronic properties of the Janus In<sub>2</sub>TeSe monolayer. The spin-orbit coupling (SOC) and broken mirror symmetry in this monolayer induce significant Rashba spin splitting near the conduction band minimum (CBM) at the Γ point, and the Rashba strength is as large as 0.44 eVÅ. Therefore, a 2D free electron gas with a strong Rashba SOC can be realized through <em>n</em>-type doping of the Janus In<sub>2</sub>TeSe monolayer. Furthermore, the Rashba effect can be easily distinguished owing to the absence of nearby competing energy bands around the CBM of In<sub>2</sub>TeSe. External electric field and in-plane biaxial strain significantly modify the internal electric field, leading to notable changes in the band structure and Rashba spin splitting. Orbital composition analysis reveals that these external perturbations affect the contribution of the Te-<em>p</em><sub>z</sub> orbital, resulting in a pronounced Rashba spin splitting. Additionally, we explored the influence of Te doping concentration on the Rashba effect by examining different atomic configurations. These findings highlight the Janus In<sub>2</sub>TeSe monolayer as a promising candidate for future spin-based devices.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"81 ","pages":"Article 108438"},"PeriodicalIF":6.3,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-05DOI: 10.1016/j.surfin.2026.108417
Murali Ramu , Prabhu Kiran Vandranki , Patrick Joohyun Kim , Wei-Tsu Tseng , Jihoon Seo
Chemical mechanical planarization (CMP) plays a critical role in semiconductor manufacturing by precisely flattening copper (Cu) interconnect surfaces, carefully balancing efficient material removal with the preservation of surface integrity. Effectively preventing copper corrosion during CMP is challenging due to the complex interactions between slurry ingredients and the copper surface. To tackle this issue, we established a three-stage approach combining experimental electrochemical testing, quantum chemical density functional theory (DFT) calculations, and advanced machine learning (ML) methods. We assessed 50 structurally diverse organic inhibitors organized by functional characteristics and identified clear relationships between molecular structure and their ability to prevent corrosion. Aromatic compounds containing nitrogen and sulfur, such as benzotriazole (IP = 24.47) and 1,2,4-triazole (IP = 14.01), showed excellent inhibition, whereas molecules containing only oxygen predominantly increased corrosion (e.g., citric acid IP = −11.59). Among machine learning models, XGBoost significantly outperformed linear regression, achieving an R² of 0.8 on the test set with stable performance over 100 repeated random train–test splits, indicating robust generalization to unseen inhibitor chemistries. Comprehensive DFT calculations identified key quantum descriptors, such as HOMO-LUMO energies and electrophilicity indices, strongly associated with inhibition effectiveness. Machine learning models using combined DFT-derived electronic properties and structural descriptors generated with RDKit provided accurate predictions. This integration of CMP-specific electrochemistry with DFT and machine learning connecting atomic-scale insights to data-driven prediction represents a novel, unified framework for corrosion inhibitor screening and rational design, distinguishes this work from earlier studies that apply individual techniques in isolation.
{"title":"Surface adsorption and corrosion inhibition in copper CMP: A first-principles and data-driven investigation","authors":"Murali Ramu , Prabhu Kiran Vandranki , Patrick Joohyun Kim , Wei-Tsu Tseng , Jihoon Seo","doi":"10.1016/j.surfin.2026.108417","DOIUrl":"10.1016/j.surfin.2026.108417","url":null,"abstract":"<div><div>Chemical mechanical planarization (CMP) plays a critical role in semiconductor manufacturing by precisely flattening copper (Cu) interconnect surfaces, carefully balancing efficient material removal with the preservation of surface integrity. Effectively preventing copper corrosion during CMP is challenging due to the complex interactions between slurry ingredients and the copper surface. To tackle this issue, we established a three-stage approach combining experimental electrochemical testing, quantum chemical density functional theory (DFT) calculations, and advanced machine learning (ML) methods. We assessed 50 structurally diverse organic inhibitors organized by functional characteristics and identified clear relationships between molecular structure and their ability to prevent corrosion. Aromatic compounds containing nitrogen and sulfur, such as benzotriazole (IP = 24.47) and 1,2,4-triazole (IP = 14.01), showed excellent inhibition, whereas molecules containing only oxygen predominantly increased corrosion (e.g., citric acid IP = −11.59). Among machine learning models, XGBoost significantly outperformed linear regression, achieving an R² of 0.8 on the test set with stable performance over 100 repeated random train–test splits, indicating robust generalization to unseen inhibitor chemistries. Comprehensive DFT calculations identified key quantum descriptors, such as HOMO-LUMO energies and electrophilicity indices, strongly associated with inhibition effectiveness. Machine learning models using combined DFT-derived electronic properties and structural descriptors generated with RDKit provided accurate predictions. This integration of CMP-specific electrochemistry with DFT and machine learning connecting atomic-scale insights to data-driven prediction represents a novel, unified framework for corrosion inhibitor screening and rational design, distinguishes this work from earlier studies that apply individual techniques in isolation.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"81 ","pages":"Article 108417"},"PeriodicalIF":6.3,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-05DOI: 10.1016/j.surfin.2026.108426
Sara M. Ragab , Elhossein A. Moawed , Rana R. Elsadda , Gasser M. Khairy , Mohamed M. Aboelnga
Toxic chemical warfare agents (CWAs) like phosgene (COCl2), thiophosgene (CSCl2) and formaldehyde (CH2O) are extremely detrimental to the living organisms. Therefore, their rapid detection and efficient removal are crucial for protecting human health and ensuring environmental safety. In this study, we explored the potential of pristine and Cu-decorated Al9N9 nanoring as sensing materials for the detection and removal of these hazardous gases, employing DFT calculations. The interaction behavior was estimated through various parameters including, adsorption energies (Eads), HOMO-LUMO gaps, density of states (DOS) spectra, molecular orbital analysis, IR spectra, dipole moment, non-covalent interactions, work function (φ) and recovery time (τ). Our results show that the gas molecules interacted optimally with the pristine Al9N9 nanoring, exhibiting Eads values of -0.57 eV, -0.47 eV and -0.82 eV for COCl2, CSCl2 and CH2O, respectively. In comparison, the Cu-decorated Al9N9 nanoring demonstrated a significantly stronger interaction with Eads values of -1.56 eV, -1.32 eV and -1.83 eV for COCl2, CSCl2 and CH2O, respectively. As a result of a short recovery time τ, our findings also indicate that the pristine Al9N9 nanoring could act as both an electronic sensor and φ-type sensor owing to its suitable adsorption energies and short recovery time τ. Meanwhile, the longer recovery time of the Cu-decorated Al9N9 nanoring supports its potential for CWAs storage or removal from contaminated environments. In addition to the favorable thermodynamic parameters, the provided atomic insights into pristine and Cu-decorated Al9N9 nanorings strongly recommend them as effective materials for the sensing and removal of the toxic CWAs.
{"title":"Tuning Al9N9 nanoring for sensing and removal of chemical warfare agents via copper decoration: Insights from DFT calculations","authors":"Sara M. Ragab , Elhossein A. Moawed , Rana R. Elsadda , Gasser M. Khairy , Mohamed M. Aboelnga","doi":"10.1016/j.surfin.2026.108426","DOIUrl":"10.1016/j.surfin.2026.108426","url":null,"abstract":"<div><div>Toxic chemical warfare agents (CWAs) like phosgene (COCl<sub>2</sub>), thiophosgene (CSCl<sub>2</sub>) and formaldehyde (CH<sub>2</sub>O) are extremely detrimental to the living organisms. Therefore, their rapid detection and efficient removal are crucial for protecting human health and ensuring environmental safety. In this study, we explored the potential of pristine and Cu-decorated Al<sub>9</sub>N<sub>9</sub> nanoring as sensing materials for the detection and removal of these hazardous gases, employing DFT calculations. The interaction behavior was estimated through various parameters including, adsorption energies (E<sub>ads</sub>), HOMO-LUMO gaps, density of states (DOS) spectra, molecular orbital analysis, IR spectra, dipole moment, non-covalent interactions, work function (φ) and recovery time (τ). Our results show that the gas molecules interacted optimally with the pristine Al<sub>9</sub>N<sub>9</sub> nanoring, exhibiting E<sub>ads</sub> values of -0.57 eV, -0.47 eV and -0.82 eV for COCl<sub>2,</sub> CSCl<sub>2</sub> and CH<sub>2</sub>O, respectively. In comparison, the Cu-decorated Al<sub>9</sub>N<sub>9</sub> nanoring demonstrated a significantly stronger interaction with E<sub>ads</sub> values of -1.56 eV, -1.32 eV and -1.83 eV for COCl<sub>2,</sub> CSCl<sub>2</sub> and CH<sub>2</sub>O, respectively. As a result of a short recovery time τ, our findings also indicate that the pristine Al<sub>9</sub>N<sub>9</sub> nanoring could act as both an electronic sensor and φ-type sensor owing to its suitable adsorption energies and short recovery time τ. Meanwhile, the longer recovery time of the Cu-decorated Al<sub>9</sub>N<sub>9</sub> nanoring supports its potential for CWAs storage or removal from contaminated environments. In addition to the favorable thermodynamic parameters, the provided atomic insights into pristine and Cu-decorated Al<sub>9</sub>N<sub>9</sub> nanorings strongly recommend them as effective materials for the sensing and removal of the toxic CWAs.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"81 ","pages":"Article 108426"},"PeriodicalIF":6.3,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-04DOI: 10.1016/j.surfin.2026.108416
Haihua Wang , Jiaheng Li , Kewei Shu , Chaoxian Chen , Huizhu Niu , Rui Cao , Jie Wang , Xinyu Shang , Haonan Wang
The poor electrolyte wettability, insufficient thermal stability, and tendency to promote lithium dendrite growth of commercial polypropylene (PP) separators lead to performance degradation in lithium metal batteries (LMBs). While ceramic coating improves the performance of PP separators, a significant challenge remains the poor adhesion of the coating, which causes it to flake off. In this study, we have synthesized aminated zirconium dioxide (N-ZrO2) using a silane coupling agent that improves the interfacial bonding of inorganic ceramic particles to PP separators. The addition of polyvinylpyrrolidone (PVP) as a thickener enhances coating integrity by forming hydrogen bonds with the polyvinylidene fluoride (PVDF) binder, which suppresses delamination. The N-ZrO2 particles have been uniformly coated on both surfaces of the PP separator, producing a robust ceramic-coated composite separator (N-ZrO2@PP) designed for high-performance LMBs. Consequently, the Li/N-ZrO2@PP/Li cell demonstrates ultralong-term stability for 2800 h at 0.2 mA cm−2 and avoids short-circuiting, while the Li/N-ZrO2@PP/Cu cell maintains a coulombic efficiency (CE) exceeding 97.88% across 620 cycles at the same current density. The findings collectively suggest that the N-ZrO2@PP separator promotes rapid lithium-ion transport and uniform lithium deposition, while facilitating a LiF/Li2O-rich solid electrolyte interphase (SEI) layer as evidenced by X-ray photoelectron spectroscopy (XPS), thereby suppressing lithium dendrite growth. Furthermore, the Li/N-ZrO2@PP/LFP cell demonstrates excellent cycling performance, delivering 142.5 mAh·g−1 discharge specific capacity (93.44% retention) after 450 cycles at 1 C. These superior performance metrics indicate that the N-ZrO2@PP separator has promising potential for application in LMBs.
商用聚丙烯（PP）隔膜的电解质润湿性差，热稳定性不足，容易促进锂枝晶生长，导致锂金属电池（lmb）性能下降。虽然陶瓷涂层提高了PP分离器的性能，但一个重要的挑战仍然是涂层的附着力差，这导致它脱落。在本研究中，我们使用硅烷偶联剂合成了胺化二氧化锆（N-ZrO2），该偶联剂改善了无机陶瓷颗粒与PP分离器的界面结合。添加聚乙烯吡啶酮（PVP）作为增稠剂，通过与聚偏氟乙烯（PVDF）粘结剂形成氢键，抑制分层，增强涂层的完整性。N-ZrO2颗粒均匀地涂覆在PP分离器的两个表面，形成了一种坚固的陶瓷涂层复合分离器（N-ZrO2@PP），专为高性能lmb设计。因此，Li/N-ZrO2@PP/Li电池在0.2 mA cm - 2下表现出2800 h的超长稳定性，并避免了短路，而Li/N-ZrO2@PP/Cu电池在相同电流密度下，在620次循环中保持了超过97.88%的库仑效率（CE）。研究结果表明，N-ZrO2@PP隔膜促进了锂离子的快速传输和均匀的锂沉积，同时促进了富含LiF/ li20的固体电解质间相（SEI）层，从而抑制了锂枝晶的生长。此外，Li/N-ZrO2@PP/LFP电池表现出优异的循环性能，在1℃下循环450次后，放电比容量为142.5 mAh·g−1（保持率为93.44%）。这些优异的性能指标表明N-ZrO2@PP隔膜在lmb中具有广阔的应用前景。
{"title":"Aminated ZrO2-Modified separator enables LiF/Li2O-Rich SEI formation for dendrite-free lithium metal batteries","authors":"Haihua Wang , Jiaheng Li , Kewei Shu , Chaoxian Chen , Huizhu Niu , Rui Cao , Jie Wang , Xinyu Shang , Haonan Wang","doi":"10.1016/j.surfin.2026.108416","DOIUrl":"10.1016/j.surfin.2026.108416","url":null,"abstract":"<div><div>The poor electrolyte wettability, insufficient thermal stability, and tendency to promote lithium dendrite growth of commercial polypropylene (PP) separators lead to performance degradation in lithium metal batteries (LMBs). While ceramic coating improves the performance of PP separators, a significant challenge remains the poor adhesion of the coating, which causes it to flake off. In this study, we have synthesized aminated zirconium dioxide (N-ZrO<sub>2</sub>) using a silane coupling agent that improves the interfacial bonding of inorganic ceramic particles to PP separators. The addition of polyvinylpyrrolidone (PVP) as a thickener enhances coating integrity by forming hydrogen bonds with the polyvinylidene fluoride (PVDF) binder, which suppresses delamination. The N-ZrO<sub>2</sub> particles have been uniformly coated on both surfaces of the PP separator, producing a robust ceramic-coated composite separator (N-ZrO<sub>2</sub>@PP) designed for high-performance LMBs. Consequently, the Li/N-ZrO<sub>2</sub>@PP/Li cell demonstrates ultralong-term stability for 2800 h at 0.2 mA cm<sup>−2</sup> and avoids short-circuiting, while the Li/N-ZrO<sub>2</sub>@PP/Cu cell maintains a coulombic efficiency (CE) exceeding 97.88% across 620 cycles at the same current density. The findings collectively suggest that the N-ZrO<sub>2</sub>@PP separator promotes rapid lithium-ion transport and uniform lithium deposition, while facilitating a LiF/Li<sub>2</sub>O-rich solid electrolyte interphase (SEI) layer as evidenced by X-ray photoelectron spectroscopy (XPS), thereby suppressing lithium dendrite growth. Furthermore, the Li/N-ZrO<sub>2</sub>@PP/LFP cell demonstrates excellent cycling performance, delivering 142.5 mAh·g<sup>−1</sup> discharge specific capacity (93.44% retention) after 450 cycles at 1 C. These superior performance metrics indicate that the N-ZrO<sub>2</sub>@PP separator has promising potential for application in LMBs.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"81 ","pages":"Article 108416"},"PeriodicalIF":6.3,"publicationDate":"2026-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928688","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-03DOI: 10.1016/j.surfin.2026.108415
Leonhard Winter, Ravi Ranjan, Francisco Zaera
The chemical details of the atomic layer deposition (ALD) of aluminum oxide on silicon oxide substrates using trimethylaluminum (TMA) and water as precursors were studied using X-ray photoelectron spectroscopy (XPS) and temperature-programmed desorption (TPD). It was found that the TMA uptake is self-limiting at room temperature, but multilayer growth occurs at 120 K, preceded by the formation of a monolayer of decomposition products. The TMA initial sticking coefficient was determined to be approximately 4–5 times smaller at room temperature than at cryogenic temperatures. A complex low-temperature chemistry involving multiple reaction pathways was identified by TPD, leading to the expected production of methane but also to the formation of ethylene and other heavier fragments, likely Al-containing species. The loss of alkyl groups responsible for some of that chemistry continues upon heating of the sample over a range of several hundred kelvins. Additional XPS results from ALD modeling by alternately dosing TMA and water at 200 K indicated that film growth is possible even below room temperature. Co-dosing the two precursors in a CVD-type deposition resulted in the growth of multilayer films of aluminum oxide on the SiO2 substrate at both cryogenic and room temperatures, but, surprisingly, the deposition was faster at 200 K than at 300 K. We explain this trend in terms of a kinetic effect due to a longer residence time of the precursors at lower surface temperatures. The results obtained here are discussed and put in context within reports from the literature.
{"title":"Atomic layer deposition of aluminum oxide revisited: Trimethylaluminum reactivity on silicon oxide surfaces at cryogenic temperatures","authors":"Leonhard Winter, Ravi Ranjan, Francisco Zaera","doi":"10.1016/j.surfin.2026.108415","DOIUrl":"10.1016/j.surfin.2026.108415","url":null,"abstract":"<div><div>The chemical details of the atomic layer deposition (ALD) of aluminum oxide on silicon oxide substrates using trimethylaluminum (TMA) and water as precursors were studied using X-ray photoelectron spectroscopy (XPS) and temperature-programmed desorption (TPD). It was found that the TMA uptake is self-limiting at room temperature, but multilayer growth occurs at 120 K, preceded by the formation of a monolayer of decomposition products. The TMA initial sticking coefficient was determined to be approximately 4–5 times smaller at room temperature than at cryogenic temperatures. A complex low-temperature chemistry involving multiple reaction pathways was identified by TPD, leading to the expected production of methane but also to the formation of ethylene and other heavier fragments, likely Al-containing species. The loss of alkyl groups responsible for some of that chemistry continues upon heating of the sample over a range of several hundred kelvins. Additional XPS results from ALD modeling by alternately dosing TMA and water at 200 K indicated that film growth is possible even below room temperature. Co-dosing the two precursors in a CVD-type deposition resulted in the growth of multilayer films of aluminum oxide on the SiO<sub>2</sub> substrate at both cryogenic and room temperatures, but, surprisingly, the deposition was faster at 200 K than at 300 K. We explain this trend in terms of a kinetic effect due to a longer residence time of the precursors at lower surface temperatures. The results obtained here are discussed and put in context within reports from the literature.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"81 ","pages":"Article 108415"},"PeriodicalIF":6.3,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928685","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Magnesium alloys, valued for their low density and high specific strength, are widely used in aerospace, automotive, and biomedical industries. However, their poor corrosion resistance significantly limits applications. This study proposes a machine learning-guided approach to optimize laser-induced micro-groove structures on AZ31B magnesium alloy to enhance corrosion resistance. Three regression models—Support Vector Regression, Random Forest, and Light Gradient Boosting Machine—were developed and integrated into an ensemble learning framework to predict the groove aspect ratio (depth-to-width). The model demonstrated superior accuracy, achieving the lowest RMSE and highest R² among all models. To identify optimal laser processing parameters, the Non-dominated Sorting Genetic Algorithm II (NSGA-II) was employed, successfully maximizing the aspect ratio. Experimental validation involved fabricating optimized grid microstructures, followed by stearic acid surface modification. The treated surface transitioned from superhydrophilic to superhydrophobic, achieving a water contact angle of 166°. SEM, EDS and XPS analyses confirmed that the hierarchical micro/nano structure, combined with the low-surface-energy coating, created an effective air cushion layer that minimized interaction with corrosive media, significantly enhancing corrosion resistance. This work demonstrates the potential of machine learning for precise control and optimization of laser-induced surface structures on magnesium alloys, offering a robust and scalable strategy for functional surface engineering.
{"title":"Prediction of surface structure and optimization of corrosion resistance in magnesium alloys via machine learning for nanosecond laser processing","authors":"Yanquan Geng , Yunli Gao , Yongda Yan , Jaya Verma , Ching Yern Chee , Songyuan Zhang , Jiqiang Wang","doi":"10.1016/j.surfin.2025.108407","DOIUrl":"10.1016/j.surfin.2025.108407","url":null,"abstract":"<div><div>Magnesium alloys, valued for their low density and high specific strength, are widely used in aerospace, automotive, and biomedical industries. However, their poor corrosion resistance significantly limits applications. This study proposes a machine learning-guided approach to optimize laser-induced micro-groove structures on AZ31B magnesium alloy to enhance corrosion resistance. Three regression models—Support Vector Regression, Random Forest, and Light Gradient Boosting Machine—were developed and integrated into an ensemble learning framework to predict the groove aspect ratio (depth-to-width). The model demonstrated superior accuracy, achieving the lowest RMSE and highest R² among all models. To identify optimal laser processing parameters, the Non-dominated Sorting Genetic Algorithm II (NSGA-II) was employed, successfully maximizing the aspect ratio. Experimental validation involved fabricating optimized grid microstructures, followed by stearic acid surface modification. The treated surface transitioned from superhydrophilic to superhydrophobic, achieving a water contact angle of 166°. SEM, EDS and XPS analyses confirmed that the hierarchical micro/nano structure, combined with the low-surface-energy coating, created an effective air cushion layer that minimized interaction with corrosive media, significantly enhancing corrosion resistance. This work demonstrates the potential of machine learning for precise control and optimization of laser-induced surface structures on magnesium alloys, offering a robust and scalable strategy for functional surface engineering.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"81 ","pages":"Article 108407"},"PeriodicalIF":6.3,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-02DOI: 10.1016/j.surfin.2025.108397
Yun-Tao Lin , Man-Hin Wong , Michael Zharnikov , Anjana Krishnan , Jinn-Hsuan Ho , Yian Tai
9,10-Phenanthrenequinone (PQ)-based molecules exhibit excellent electrical and chemical properties, making them promising building blocks for electronic and energy-related applications. In the present study, we investigated PQ-based interlayers in perovskite solar cells (PSCs) to enhance the performance of these devices. A series of diaryl-substituted PQ derivatives was synthesized and incorporated, as an interlayer, between the perovskite absorber and Spiro-OMeTAD hole transport layer in a n-i-p device architecture. Most derivatives improved the fill factor, while that with thiophene also increased the open-circuit voltage. Optoelectronic and structural analysis suggests that the introduction of a suitable PQ-based interlayer, influenced by aryl group modifications, enhances hole transport and reduces recombination losses. These findings highlight this approach as a promising strategy for optimizing PSC efficiency.
{"title":"Phenanthrenequinone-based molecular films as interlayers for perovskite solar cells: Impact of aryl substituents","authors":"Yun-Tao Lin , Man-Hin Wong , Michael Zharnikov , Anjana Krishnan , Jinn-Hsuan Ho , Yian Tai","doi":"10.1016/j.surfin.2025.108397","DOIUrl":"10.1016/j.surfin.2025.108397","url":null,"abstract":"<div><div>9,10-Phenanthrenequinone (PQ)-based molecules exhibit excellent electrical and chemical properties, making them promising building blocks for electronic and energy-related applications. In the present study, we investigated PQ-based interlayers in perovskite solar cells (PSCs) to enhance the performance of these devices. A series of diaryl-substituted PQ derivatives was synthesized and incorporated, as an interlayer, between the perovskite absorber and Spiro-OMeTAD hole transport layer in a n-i-p device architecture. Most derivatives improved the fill factor, while that with thiophene also increased the open-circuit voltage. Optoelectronic and structural analysis suggests that the introduction of a suitable PQ-based interlayer, influenced by aryl group modifications, enhances hole transport and reduces recombination losses. These findings highlight this approach as a promising strategy for optimizing PSC efficiency.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"82 ","pages":"Article 108397"},"PeriodicalIF":6.3,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145982049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.surfin.2025.108411
Zitong Wang , Suying Yu , Jiaxiang Mu , Zikun Yang , Zhicong Yu , Sijia Du , Yu-Han Li , Wenjun Sun , Li Zhao
For the first time, MoSe2 thin films with different morphologies were fabricated by tuning the parameters of magnetron sputtering. These films were subsequently used to induce TiO2 growth, yielding granular and worm-like MoSe2/TiO2 type-II heterojunctions. Comprehensive characterization of these materials confirmed the tunable morphology, crystallinity, and crystal structure of the films. Raman spectroscopy of the heterojunctions revealed distinct vibrational peaks corresponding to different materials, while XPS and UPS analyses verified the formation of type-II heterojunctions. Additionally, the quenching of PL peaks indicated the occurrence of interfacial electron transfer.DFT calculations based on the crystal structure further demonstrated consistency between theoretical predictions and experimental observations. Compared with pure MoSe2, the type-II heterostructure of MoSe2/TiO2 at the 800 nm wavelength exhibited morphology-dependent behavior and a significantly enhanced nonlinear optical absorption coefficient, reaching 2.224 × 10–7 m/W.Studies have shown that the superior nonlinear absorption performance of the worm-like heterojunction is attributed to its larger interfacial contact area, improved crystallinity, and more efficient carrier transport across the interface. This morphology-tunable MoSe2/TiO2 type-II heterojunction, exhibiting ultrafast nonlinear optical absorption capabilities, holds great promise for applications in optical limiting devices and all-optical switching devices.
{"title":"Impact of interface-engineered MoSe2/TiO2 type II heterojunction on the nonlinear optical response of MoSe2","authors":"Zitong Wang , Suying Yu , Jiaxiang Mu , Zikun Yang , Zhicong Yu , Sijia Du , Yu-Han Li , Wenjun Sun , Li Zhao","doi":"10.1016/j.surfin.2025.108411","DOIUrl":"10.1016/j.surfin.2025.108411","url":null,"abstract":"<div><div>For the first time, MoSe<sub>2</sub> thin films with different morphologies were fabricated by tuning the parameters of magnetron sputtering. These films were subsequently used to induce TiO<sub>2</sub> growth, yielding granular and worm-like MoSe<sub>2</sub>/TiO<sub>2</sub> type-II heterojunctions. Comprehensive characterization of these materials confirmed the tunable morphology, crystallinity, and crystal structure of the films. Raman spectroscopy of the heterojunctions revealed distinct vibrational peaks corresponding to different materials, while XPS and UPS analyses verified the formation of type-II heterojunctions. Additionally, the quenching of PL peaks indicated the occurrence of interfacial electron transfer.DFT calculations based on the crystal structure further demonstrated consistency between theoretical predictions and experimental observations. Compared with pure MoSe<sub>2</sub>, the type-II heterostructure of MoSe<sub>2</sub>/TiO<sub>2</sub> at the 800 nm wavelength exhibited morphology-dependent behavior and a significantly enhanced nonlinear optical absorption coefficient, reaching 2.224 × 10<sup>–7</sup> m/W.Studies have shown that the superior nonlinear absorption performance of the worm-like heterojunction is attributed to its larger interfacial contact area, improved crystallinity, and more efficient carrier transport across the interface. This morphology-tunable MoSe<sub>2</sub>/TiO<sub>2</sub> type-II heterojunction, exhibiting ultrafast nonlinear optical absorption capabilities, holds great promise for applications in optical limiting devices and all-optical switching devices.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"81 ","pages":"Article 108411"},"PeriodicalIF":6.3,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145898193","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.surfin.2026.108414
Peihui Xu , Kaipeng Chen , Rongrong Li , Longjin Du , Binghong Chen , Jianzhong Liu
Addressing the inhibitory influence of the oxide layer on the ignition and combustion of aluminium particles stands as one of the pivotal factors in facilitating its utilisation as an amphibious fuel. In this investigation, leveraging the distinctive properties of oxalic acid (OA), which is prone to decomposition and gas generation and holds substantial optimisation potential, surface modification of aluminium particles was conducted in conjunction with boron and magnesium particles. Al-based amphibious energetic composites (AEC) were thereby synthesised. Subsequently, their thermal behaviour, ignition and combustion characteristics, and action mechanism were investigated. The results indicate that the thermal behaviour of AEC samples encompasses dehydration, decomposition, and oxidation stages under amphibious atmospheres (namely, air, water vapour, and their mixtures). The atmosphere exerts a minimal influence on the thermal behaviour. Additives can remarkably enhance the ignition and combustion performance of aluminium particles. Owing to the readily decomposable OA and magnesium oxalate (OM) adsorbed on its surface and the highly reactive Mg particles, the ignition delay time of AEC in amphibious atmospheres is shortened by approximately 45–67 ms. Nevertheless, OA and OM merely function in particle dispersion. Consequently, the oxidising atmosphere in the environment has a substantial impact on the combustion performance of AEC samples. When O₂ is preponderant, the surface reactions of B and Mg clusters on the surface of aluminium particles release heat, thereby facilitating the combustion (the maximum combustion temperature is increased by approximately 600 K). When H₂O is dominant, this combustion-promoting effect diminishes. During combustion, the formation of metal oxides with high melting and boiling points, such as MgO, impedes the contact between the core active metals and oxidising gases, thereby reducing the self-sustained combustion performance of AEC samples. This research will offer crucial insights for the development and application of amphibious metal fuels.
{"title":"Influence of surface reaction on ignition and combustion of Al-based amphibious energetic composites coated with oxalic acid, B, and Mg clusters","authors":"Peihui Xu , Kaipeng Chen , Rongrong Li , Longjin Du , Binghong Chen , Jianzhong Liu","doi":"10.1016/j.surfin.2026.108414","DOIUrl":"10.1016/j.surfin.2026.108414","url":null,"abstract":"<div><div>Addressing the inhibitory influence of the oxide layer on the ignition and combustion of aluminium particles stands as one of the pivotal factors in facilitating its utilisation as an amphibious fuel. In this investigation, leveraging the distinctive properties of oxalic acid (OA), which is prone to decomposition and gas generation and holds substantial optimisation potential, surface modification of aluminium particles was conducted in conjunction with boron and magnesium particles. Al-based amphibious energetic composites (AEC) were thereby synthesised. Subsequently, their thermal behaviour, ignition and combustion characteristics, and action mechanism were investigated. The results indicate that the thermal behaviour of AEC samples encompasses dehydration, decomposition, and oxidation stages under amphibious atmospheres (namely, air, water vapour, and their mixtures). The atmosphere exerts a minimal influence on the thermal behaviour. Additives can remarkably enhance the ignition and combustion performance of aluminium particles. Owing to the readily decomposable OA and magnesium oxalate (OM) adsorbed on its surface and the highly reactive Mg particles, the ignition delay time of AEC in amphibious atmospheres is shortened by approximately 45–67 ms. Nevertheless, OA and OM merely function in particle dispersion. Consequently, the oxidising atmosphere in the environment has a substantial impact on the combustion performance of AEC samples. When O₂ is preponderant, the surface reactions of B and Mg clusters on the surface of aluminium particles release heat, thereby facilitating the combustion (the maximum combustion temperature is increased by approximately 600 K). When H₂O is dominant, this combustion-promoting effect diminishes. During combustion, the formation of metal oxides with high melting and boiling points, such as MgO, impedes the contact between the core active metals and oxidising gases, thereby reducing the self-sustained combustion performance of AEC samples. This research will offer crucial insights for the development and application of amphibious metal fuels.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"81 ","pages":"Article 108414"},"PeriodicalIF":6.3,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928811","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Solid-state lithium metal batteries with NASICON-type electrolytes offer high safety and energy density but suffer from rapid performance fade at the interface of solid electrolyte against Li anode. Applying functional coatings on the interface is an effective strategy to alleviate this problem. This research explores the use atomic layer deposition (ALD) method to form Al2O3:Zn functional coatings with different Al:Zn ratios to enhance the cycling stability of NASICON-type solid electrolyte against Li anode. The Al2O3 component was used to provide a diffusion barrier, while the Zn was introduced to alter interfacial kinetics and cycling stability. The coatings were found to be predominantly amorphous with a uniform element distribution, containing ZnAl2O4 nanocrystals with sizes <5 nm. A 40 nm thick coating with a Zn content of about 3% enhance the chemical stability of the interface, suppress the development of defects and increases the NASICON-type electrolyte cycle life over 500 h under 0.2 mA∙cm−2. Therefore, a Zn-doped Al2O3 coating represents a viable strategy for improving the cycle life and stability of solid-state lithium metal batteries.
{"title":"Design of Zn-doped Al2O3 functional coating for stabilizing the interface of NASICON-type solid electrolyte against Li metal","authors":"Pavel Vishniakov , Denis Nazarov , Vladislav Chernyavsky , Denis OlkhovskiI , Ilya Ezhov , Svetlana Eliseeva , Philip Volkov , Lada Kozlova , Maksim Poliakov , Lidiya Volkova , Sergey Nemov , Maxim Maximov","doi":"10.1016/j.surfin.2025.108413","DOIUrl":"10.1016/j.surfin.2025.108413","url":null,"abstract":"<div><div>Solid-state lithium metal batteries with NASICON-type electrolytes offer high safety and energy density but suffer from rapid performance fade at the interface of solid electrolyte against Li anode. Applying functional coatings on the interface is an effective strategy to alleviate this problem. This research explores the use atomic layer deposition (ALD) method to form Al<sub>2</sub>O<sub>3</sub>:Zn functional coatings with different Al:Zn ratios to enhance the cycling stability of NASICON-type solid electrolyte against Li anode. The Al<sub>2</sub>O<sub>3</sub> component was used to provide a diffusion barrier, while the Zn was introduced to alter interfacial kinetics and cycling stability. The coatings were found to be predominantly amorphous with a uniform element distribution, containing ZnAl<sub>2</sub>O<sub>4</sub> nanocrystals with sizes <5 nm. A 40 nm thick coating with a Zn content of about 3% enhance the chemical stability of the interface, suppress the development of defects and increases the NASICON-type electrolyte cycle life over 500 h under 0.2 mA∙cm<sup>−2</sup>. Therefore, a Zn-doped Al<sub>2</sub>O<sub>3</sub> coating represents a viable strategy for improving the cycle life and stability of solid-state lithium metal batteries.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"81 ","pages":"Article 108413"},"PeriodicalIF":6.3,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928892","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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