Applied Surface Science Advances最新文献

{"title":"A DFT study of lithium intercalation and metallization on oxygen-vacancy containing TiO2(110)","authors":"J. Juan,&nbsp;M.G. Sandoval,&nbsp;P. Bechthold,&nbsp;E.A. González,&nbsp;P.V. Jasen","doi":"10.1016/j.apsadv.2025.100704","DOIUrl":"10.1016/j.apsadv.2025.100704","url":null,"abstract":"<div><div>We investigate the possible adsorption sites for Li on perfect and defective TiO₂(110) using DFT+U calculations. Two systems with an oxygen di-vacancy are generated and we test the diffusion and the effects of increasing the number of Li in the most stable configurations. The oxygen vacancy in the first and second layers facilitates the diffusion of Li. We found that Li migration is stopped at the bulk-like defect-free layers in the direction normal to the surface. The DOS of the lithiated system shows that the changes take place at the lower end of the conduction band. Li becomes Li⁺¹, and the charge density difference diagrams show the redistribution of charge to the neighboring atoms. When Li is intercalated at the (110) surface, the most important change occurs at the Fermi level (E_F) and is caused by the interaction between Ti 3d and Li 2s orbitals. When N-lithium (N = 1, 2, 3) is considered in the defective system, the bonding order of Li atoms increases with the amount of adsorbed alkali metal atoms. In the case of Li intercalation, the sum of the bond order of all atoms is higher than in the adsorbed case, while for the Li atom, it is almost twice as high. When more Lithium is considered, new Li-O bonds are formed. Ab initio molecular dynamics simulations (AIMD) are performed, to check the stability of the system. This study shows that Li adsorption, intercalation and diffusion is possible for a realistic TiO₂(110) surface.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"26 ","pages":"Article 100704"},"PeriodicalIF":7.5,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130009","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}

{"title":"Robust highly conductive patterns in flexible PEEK materials with either sp3 or sp2 dominant carbon phases produced by using ultrashort laser pulses","authors":"Ayesha Sharif ,&nbsp;Nazar Farid ,&nbsp;Yuhan Liu ,&nbsp;Mingqing Wang ,&nbsp;Robert G. Palgrave ,&nbsp;Gerard M O'Connor","doi":"10.1016/j.apsadv.2025.100697","DOIUrl":"10.1016/j.apsadv.2025.100697","url":null,"abstract":"<div><div>This study reports ultrashort direct laser writing of highly conductive patterns on 50 µm thick flexible polyether-ether-ketone (PEEK) using two distinctive, electrically conductive regimes confirmed by XPS; an <em>sp³</em>-carbon dominant regime with minor <em>sp²</em> contribution (Phase-I) and an <em>sp²</em>-carbon dominant regime with a small <em>sp³</em> contribution (Phase-II). Phase-I is produced using a single laser scan strategy with a narrow fluence window. Phase-II is optimally produced using four sequential laser scan passes, each with a specific fluence. The rationale for the first pass was to disrupt carbon atoms, the second and third exposures were to gently modify this disrupted phase, and the fourth pass was to anneal the final structure. No characteristic graphene peaks were observed in Raman spectra for Phase-I, however, this phase surprisingly showed higher conductivity when compared with Phase-II. Raman peaks for graphene were observed for single laser scan passes at higher laser fluences with the onset of surface damage. In Phase-II, PEEK was laser scanned multiple times to transform into <em>sp²</em> graphene integrated in the form of laser induced periodic surface structures. The lowest sheet resistance obtained was 9.60 Ω/□ and 11.53 Ω/□ corresponding to an electrical conductivity of ∼4.33 × 10³ S/m and 4.17 × 10³ S/m for Phase-I and Phase-II, respectively. The reported low-fluence process is significant for direct laser writing of conductive structures on polymers providing a precise and controlled manipulation of carbon configuration to produce components which are not impacted by mechanical friction.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"26 ","pages":"Article 100697"},"PeriodicalIF":7.5,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130007","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}

{"title":"Improving the charge transport of perovskite nanocrystal light-emitting-diodes through Benzylammonium ligand exchange","authors":"Minsik Gong ,&nbsp;Dong Gyu Lee ,&nbsp;Gwang Yong Shin ,&nbsp;Yun Seop Shin ,&nbsp;Donghwan Yun ,&nbsp;Yunhye Jeong ,&nbsp;Sang Wook Park ,&nbsp;Chan Beom Park ,&nbsp;Yung Jin Yoon ,&nbsp;Sung Yong Bae ,&nbsp;Yun-Hi Kim ,&nbsp;Jin Young Kim ,&nbsp;Tae Kyung Lee ,&nbsp;Gi-Hwan Kim","doi":"10.1016/j.apsadv.2025.100698","DOIUrl":"10.1016/j.apsadv.2025.100698","url":null,"abstract":"<div><div>Lead halide perovskite nanocrystals (LHP NCs) have emerged as promising materials for next-generation display area due to their exceptional luminescence efficiency, size-dependent band gap, and shape control. Ligands on the NC surfaces can be substituted using ligand exchange, which significantly influence the properties and performance of LHP light-emitting diodes (LEDs). The alkyl chain in the surface ligands significantly affect external stimuli depending on their length. Additionally, aromatic ring-containing ligands improve conductivity of the film due to their conjugated structure. Herein, we introduced benzalkonium (BA) to synthesize CsPbBr₃ NCs with high quality and explored ligand their optical and electrical properties. The result is that ligand exchange significantly impacts the LHP NCs' characteristics due to overlapped orbitals between the NC surface and <em>π</em>-bonds of the aromatic ring, enhancing charge injection and transport while reducing surface defects. We confirmed the successful anion exchange, which is bound to ammonium ion of BA and the stability of the LHP NCs through various analyses. The modified LHP NCs improved photoluminescence quantum yield and narrower full width at half maximum, indicating improved material purity. This study highlights the potential of ligand exchange to customize LHP NCs’ properties, paving the way for the development of high-efficiency blue LHP LEDs, and other advanced optoelectronic devices. As results, the LHP LEDs using these ligand-exchanged LHP NCs, achieving a notable increase maximum current efficiency (CE_max,) to 5.88 %, 19.5 cd A^-1 at BA bromide, and 5.50 %, 16.6 cd A^-1 at BA chloride, compared to devices using pristine LHP NCs, which achieved external quantum efficiency (EQE) 2.4 %, CE_max 7.8 cd A^-1.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"26 ","pages":"Article 100698"},"PeriodicalIF":7.5,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130008","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}

{"title":"Dual-functional passivation on highly-efficient air-processed FAPbI₃ perovskite solar cells fabricated under high humidity without auxiliary equipment","authors":"Bo-Tau Liu ,&nbsp;His-Sheng Su ,&nbsp;I-Ru Chen ,&nbsp;Rong-Ho Lee ,&nbsp;Yi-Fang Su ,&nbsp;Kai-Ting Sun ,&nbsp;Shoaib Siddique","doi":"10.1016/j.apsadv.2024.100683","DOIUrl":"10.1016/j.apsadv.2024.100683","url":null,"abstract":"<div><div>Formamidinium lead triiodide (FAPbI₃) perovskite has garnered significant attention due to its narrow bandgap and excellent thermal stability. However, the photo-active <em>α</em>-phase FAPbI₃ suffers the poor structural stability, easily transforming to photo-inactive <em>δ</em>-phase FAPbI₃ at room temperature, a process that is accelerated by the moisture. While numerous methods have been proposed to address this issue, most efforts have relied on glove-box conditions, substrate heating, or air-knife flow. To date, few studies have reported a strategy for fabricating highly efficient FAPbI₃ perovskite solar cells (PSCs) under humid conditions. In this study, we are the first to demonstrate the fabrication of FAPbI₃ PSCs using a one-step solution deposition method in a relative humidity of 70 % without the need for auxiliary processes or equipment, achieved through the addition of a highly volatile solvent and the incorporation of methacrylic acid (MAA) into the perovskite layer. The addition of the volatile solvent enables the fabrication of FAPbI₃ perovskite in a high-moisture environment without adversely affecting the phase transformation process. The MAA incorporation not only decreases pinholes in the perovskite layer but also passivates the deep-level defects through the interaction of carboxyl groups with formamidinium cations, resulting in a low trap-state density, high charge recombination resistance, and long charge lifetime. The thermal treatment used for phase transformation of the perovskite also induces the polymerization of MAA, which further improves the long-term stability of PSCs. This dual-functional passivation approach enables PSCs to achieve high power conversion efficiency, surpassing many previously reported values for PSCs fabricated without additional processes or specialized equipment, even under highly humid conditions.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"25 ","pages":"Article 100683"},"PeriodicalIF":7.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143182001","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}

{"title":"Water-repellent and self-repairing capabilities integration: Enhancing longevity and practicality of fabric-based flexible devices","authors":"Su Bin Choi ,&nbsp;Youngmin Kim ,&nbsp;Jong-Woong Kim","doi":"10.1016/j.apsadv.2024.100691","DOIUrl":"10.1016/j.apsadv.2024.100691","url":null,"abstract":"<div><div>This study delineates the development of a versatile and flexible heater achieved through the sequential coating of polycaprolactone (PCL) fibers with MXene, silver nanowires (AgNW), and Aerosil/polydimethylsiloxane (AP). The primary innovation of this research lies in the concurrent realization of self-healability at low temperatures and exceptional mechanical flexibility, biocompatibility, and robust superhydrophobicity-based waterproof properties. PCL, recognized for its biocompatibility, demonstrates self-healing capabilities under mild thermal conditions, while the MXene layer mitigates damage and deformation during the healing process by providing thermal stability and efficient heat dissipation. AgNW significantly enhances electrical conductivity, thereby facilitating efficient Joule heating. The AP layer, introduced for the first time in wearable fibrous devices, imparts superior water-repellent properties by forming a hydrophobic surface that repels water and prevents moisture penetration, effectively safeguarding the electrode material from humid environments and acidic solutions. Comprehensive evaluations indicate that the heater maintains stable electrical and thermal properties, even after enduring 50,000 cycles of bending at a radius of curvature of 500 μm, 100 h of washing, and multiple cycles of cutting and healing. The fabric-based heaters were seamlessly integrated into commercially available arm sleeves, preserving their heating functionality despite being subjected to bending motions.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"25 ","pages":"Article 100691"},"PeriodicalIF":7.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181989","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}

{"title":"Functionalized epoxy resins for enhanced interface properties and corrosion resistance: Tailoring of surface and interface properties and performance","authors":"Chandrabhan Verma ,&nbsp;Kyong Yop Rhee ,&nbsp;Akram Alfantazi","doi":"10.1016/j.apsadv.2024.100685","DOIUrl":"10.1016/j.apsadv.2024.100685","url":null,"abstract":"<div><div>The use of functionalized epoxy resins (FERs) to improve corrosion resistance in various industrial applications has grown. Covalent and noncovalent modifications are the two main techniques for functionalizing epoxy resins. The addition of hydroxyl (‒OH), amino (‒NH₂), or carboxyl (‒COOH) groups through covalent functionalization to the ERs enhances their reactivity, adhesion, and solubility of epoxy resins. Noncovalent functionalization entails adding nanomaterials such as metals, metal oxides, and carbon allotropes to the resin matrix. Functionalized ERs are more effective anti-corrosive materials in the aqueous phase and the coating. Growing solubility and more polar functional groups are responsible for FERs' improved potential to guard against corrosion in the aqueous phase. Mechanical strength, chemical and thermal stability, and corrosion resistance are traits that these alterations improve. Significant improvements in corrosion resistance have been demonstrated when epoxy resin coatings with inorganic (TiO₂, CeO₂, SiO₂, Al₂O₃, h-BN, lanthanides, etc.) and organic (G, GO, CNTs, PANI, MXenes, MOFs, PDA, BIM, LDH, polymers, etc.) additives are used. The curing agents greatly influence the efficiency of the functionalized epoxy resins. The curing environment and agent type directly affect the resin's mechanical, thermal, and chemical properties. The adhesion qualities of epoxy resins can be significantly improved by functionalized curing agents, such as those treated with silane. The present article describes the corrosion protection behavior of FERs in aqueous and coating phases and their current challenges and opportunities.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"25 ","pages":"Article 100685"},"PeriodicalIF":7.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143183408","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}

{"title":"Analysis and 3D modelling of percolated conductive networks in nanoparticle-based thin films","authors":"Stanislav Haviar ,&nbsp;Benedikt Prifling ,&nbsp;Tomáš Kozák ,&nbsp;Kalyani Shaji ,&nbsp;Tereza Košutová ,&nbsp;Šimon Kos ,&nbsp;Volker Schmidt ,&nbsp;Jiří Čapek","doi":"10.1016/j.apsadv.2024.100689","DOIUrl":"10.1016/j.apsadv.2024.100689","url":null,"abstract":"<div><div>A methodology to model the percolated conductive network in nanoparticle-based thin films, synthesized by means of a magnetron-based gas aggregation source, was developed and validated. Two differently sized copper oxide nanoparticles were produced by varying the diameter of the exit orifice. Comprehensive characterization of these films was performed using scanning electron microscopy, transmission electron microscopy, small-angle X-ray scattering and X-ray diffraction to determine particle morphology, size distribution, porosity, vertical density profiles, and phase composition. Using the experimental data, virtual films were generated through a data-driven stochastic 3D microstructure model that is based on a sphere packing algorithm, where the particle size distribution, porosity and vertical density profile are taken into account. The generated 3D structures have been then refined to cover the effect of oxidation of as-deposited nanoparticles and non-zero roughness of real films. A computational model incorporating a simplified adsorption model was developed to simulate the effects of oxygen adsorption on the surface conductivity of the nanoparticles. Then, the electrical conductivity of the percolated networks in these virtual structures was computed using the finite element method for various partial oxygen pressures. Simulated resistivity values were compared with experimental measurements obtained from four-point probe resistivity measurements conducted under varying oxygen partial pressures at 150<!--> <!-->°C A discussion of the validity of the model and its ability to cover qualitatively and quantitatively the observed behaviour is included.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"25 ","pages":"Article 100689"},"PeriodicalIF":7.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143182009","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}

{"title":"Preface - Hot Topics in Surfaces Science: Laser-assisted functionalization and nano/micro-processing of advanced material","authors":"Alberto Pique ,&nbsp;Juan Marcos Fernández Pradas ,&nbsp;Valentina Carmen Dinca ,&nbsp;Maria Dinescu","doi":"10.1016/j.apsadv.2024.100677","DOIUrl":"10.1016/j.apsadv.2024.100677","url":null,"abstract":"","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"25 ","pages":"Article 100677"},"PeriodicalIF":7.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143183266","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}

{"title":"Recovery of deformation surface of superelastic and shape memory NiTi alloy","authors":"Sneha Samal ,&nbsp;Jan Tomáštík ,&nbsp;Lukáš Václavek ,&nbsp;Mohit Chandra ,&nbsp;Jaromír Kopeček ,&nbsp;Ivo Stachiv ,&nbsp;Petr Šittner","doi":"10.1016/j.apsadv.2024.100684","DOIUrl":"10.1016/j.apsadv.2024.100684","url":null,"abstract":"<div><div>A series of indentation tests were carried out on superelastic (SE, Austenite) and shape memory alloy (SMA, Martensite) based NiTi alloys. Two types of indenters such as Berkovich and spherical indent radii of 5 and 10 µm were used in various indent loads on the surface of SE and SMA foils. Elastic and thermal surface recovery was estimated for the SE and SMA alloys at both indenters. SE sample shows the maximum recovery from deformation of 95 % at the load of 25–50 mN for the spherical indenter. However, SMA samples show a maximum recovery after heating on residual imprints of indent depth of 79 % at 250 mN load for spherical indenters. Elastic recovery in SE NiTi sample results from reverse phase transformation during unloading, however in SMA, this results from stress induced martensitic transformation. On thermal recovery SE shows recovery from shape memory region and martensite shows recovery from stress induced martensitic region. In multicycle tests, it was observed a first relative quick functional degradation of the material response, in terms of recovery capability, and a subsequent stabilization that typically occurs. Multicycle nanoindentation was performed for SE and SMA samples with a maximum load of 10 mN with a dwell time of 1s. SE shows elastic behaviour of the hysteresis curve that stabilizes after 10 cycles, however, SMA shows unrecovered strain with plasticity. On increment of the load up to 200 mN, the multicycle local indentation for SE represents the recovery of depth on each load, however overall, the unrecovered depth increases with load. However, in SMA, an increment of unrecovered depth was accumulated on each increased load.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"25 ","pages":"Article 100684"},"PeriodicalIF":7.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143183409","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}

{"title":"Mechanistic study of oxidative chemical vapor deposition of polypyrrole: Effects of the inert gas and deposition time","authors":"Fika Fauzi ,&nbsp;Ranjita K. Bose","doi":"10.1016/j.apsadv.2024.100673","DOIUrl":"10.1016/j.apsadv.2024.100673","url":null,"abstract":"<div><div>Oxidative chemical vapor deposition (oCVD) is a method for synthesizing uniform and conformal thin films of conductive polymers without any solvents. The structure and properties of oCVD films can be tuned by controlling the process parameters such as the flow rates of the vapor-phase reactants, substrate temperatures, chamber pressure, inert gas flow rate, and deposition time. Although the first three parameters have been studied, the impact of the last two remains as yet unexplored. This study examines how the flow rate of nitrogen gas, an inert gas that assists the oxidant delivered into the reactor chamber, and the deposition time affect the structure and properties of oCVD film. Polypyrrole (PPy) was chosen in this study due to its versatility for many applications. The results showed that nitrogen gas primarily acts as an oxidant carrier gas, impacting the distribution of the oxidant adsorbed onto the substrates. This leads to varying structure and properties of the resultant PPy. Furthermore, nitrogen flow rate and deposition time affect the thickness and conductivity of PPy differently. Increasing nitrogen flow rate significantly improves the distribution of the oxidant, but it can also result in excessive polaronic defects. These defects can severely deteriorate the polymeric structure and reduce the conductivity. Meanwhile, extending the deposition time increases the film thickness linearly due to longer reaction time and initially enhances conductivity until it reaches a plateau. These insights can be beneficial not only for the oCVD method but also for other types of vapor-based polymerization techniques.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"25 ","pages":"Article 100673"},"PeriodicalIF":7.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143181997","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}