Pub Date : 2026-02-08DOI: 10.1016/j.apsusc.2026.166231
Yanjun Liu, Jie Wan, Feifei Qin, Gongde Wu, Satu Pitkäaho, Mingle Xia, Xiaoli Wang, Ruoxi Dai, Mohosina Parvin Mim
Carrier density modulation of semiconductors can regulate their surface plasmon resonance (SPR), where the spectral overlap between SPR band and intrinsic absorption spectrum enhances the local electromagnetic field. We fabricate an Au-decorated ZnO/Bi2WO6 heterojunction in which plasmonic coupling between Au and plasmonic Bi2WO6 can achieve improved photocatalytic efficiency via plasmonic near-field enhancement and hot carrier injection. In situ XPS measurements and transient photocurrent responses exhibit distinct elemental binding energy shifts, peak intensity variations, and photocurrent hysteresis. These variations stem from oxygen-vacancy-mediated charge redistribution and reversible carrier trapping. Raman signal intensity ratio of rhodamine 6G at 1126 cm⁻1 (I532/I633) is lower for the Au-Bi2WO6/R6G system than for the Au/R6G system, providing direct evidence of local electromagnetic field amplification, consistent with spectral overlap and synergistic plasmonic coupling. Meanwhile, directional flow of photoelectrons from ZnO to Bi2WO6 suppresses the surface depletion layer in the plasmonic semiconductor. The defect-mediated plasmonic coupling and electron reservoir behavior offer a valuable strategy for promoting plasmonic activity and interfacial charge transfer in photocatalytic systems.
半导体的载流子密度调制可以调节其表面等离子体共振（SPR），其中SPR波段与本征吸收光谱之间的频谱重叠增强了局部电磁场。我们制备了一种Au修饰的ZnO/Bi2WO6异质结，其中Au与等离子体Bi2WO6之间的等离子体耦合可以通过等离子体近场增强和热载流子注入来提高光催化效率。原位XPS测量和瞬态光电流响应表现出明显的元素结合能位移、峰值强度变化和光电流滞后。这些变化源于氧空位介导的电荷再分配和可逆载流子捕获。在1126 cm - 1 （I532/I633）处，Au- bi2wo6 /R6G体系的拉曼信号强度比Au/R6G体系的低，这直接证明了局部电磁场放大，与光谱重叠和协同等离子体耦合一致。同时，光电子从ZnO向Bi2WO6的定向流动抑制了等离子体半导体中的表面耗尽层。缺陷介导的等离子体耦合和电子储层行为为促进光催化体系中的等离子体活性和界面电荷转移提供了有价值的策略。
{"title":"Defect-mediated plasmonic coupling and electron reservoir engineering in ZnO/Bi2WO6-Au for high-efficiency visible photocatalysis","authors":"Yanjun Liu, Jie Wan, Feifei Qin, Gongde Wu, Satu Pitkäaho, Mingle Xia, Xiaoli Wang, Ruoxi Dai, Mohosina Parvin Mim","doi":"10.1016/j.apsusc.2026.166231","DOIUrl":"https://doi.org/10.1016/j.apsusc.2026.166231","url":null,"abstract":"Carrier density modulation of semiconductors can regulate their surface plasmon resonance (SPR), where the spectral overlap between SPR band and intrinsic absorption spectrum enhances the local electromagnetic field. We fabricate an Au-decorated ZnO/Bi<sub>2</sub>WO<sub>6</sub> heterojunction in which plasmonic coupling between Au and plasmonic Bi<sub>2</sub>WO<sub>6</sub> can achieve improved photocatalytic efficiency via plasmonic near-field enhancement and hot carrier injection. In situ XPS measurements and transient photocurrent responses exhibit distinct elemental binding energy shifts, peak intensity variations, and photocurrent hysteresis. These variations stem from oxygen-vacancy-mediated charge redistribution and reversible carrier trapping. Raman signal intensity ratio of rhodamine 6G at 1126 cm⁻<sup>1</sup> (<em>I<sub>532</sub></em>/<em>I<sub>633</sub></em>) is lower for the Au-Bi<sub>2</sub>WO<sub>6</sub>/R6G system than for the Au/R6G system, providing direct evidence of local electromagnetic field amplification, consistent with spectral overlap and synergistic plasmonic coupling. Meanwhile, directional flow of photoelectrons from ZnO to Bi<sub>2</sub>WO<sub>6</sub> suppresses the surface depletion layer in the plasmonic semiconductor. The defect-mediated plasmonic coupling and electron reservoir behavior offer a valuable strategy for promoting plasmonic activity and interfacial charge transfer in photocatalytic systems.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"31 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2026-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146134586","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 : 2026-02-08DOI: 10.1016/j.apsusc.2026.166228
Bo Zhao, Wenjun Zhang, Xi Sun, Linbo Qin, Wangsheng Chen, Jun Han
{"title":"A DFT study on the mechanism of NH3-SCR denitrification over Mn-Mo/CNT catalyst","authors":"Bo Zhao, Wenjun Zhang, Xi Sun, Linbo Qin, Wangsheng Chen, Jun Han","doi":"10.1016/j.apsusc.2026.166228","DOIUrl":"https://doi.org/10.1016/j.apsusc.2026.166228","url":null,"abstract":"","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"44 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2026-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146138508","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 : 2026-02-08DOI: 10.1016/j.apsusc.2026.166263
Hongxin Zhang, Hainan Wang, Chenfeng Pan, Wei jian, Lu Ren
Zn alloys are valued in casting for their low melting point, excellent casting performance, and dimensional stability. Zn-Al-Cu alloys offer outstanding mechanical properties, yet their corrosion behavior remains insufficiently studied. This work investigates the corrosion behavior of Zn4Al and Zn4Al0.5Cu alloys in 3.5 wt% NaCl solution, revealing changes in their microstructure and corrosion mechanisms. Results show that trace Cu addition refines the microstructure without forming Cu-related intermetallic compound, but creates significant potential difference between Cu-rich regions and the surrounding matrix. Polarization curves indicate the corrosion current density of Zn4Al0.5Cu (46.533 μA/cm2) is notably higher than Zn4Al (21.638 μA/cm2). In the electrochemical impedance spectrum, Zn4Al0.5Cu exhibits inductive behavior, confirming enhanced micro-galvanic effects. Electrochemical noise demonstrates that the localized corrosion growth probability of Zn4Al0.5Cu is suppressed at the early stage due to eutectic refinement. However, with prolonged exposure, insufficient stability of the corrosion product layer leads to the reinitiation of localized corrosion. Overall, the galvanic corrosion and corrosion product layer instability induced by Cu primarily contribute to reduced anti-corrosive properties. This study elucidates the dual role of trace Cu in the corrosion mechanism of Zn4Al alloy, offering a new theoretical foundation for the engineering application of Zn–based protective materials in corrosive environments.
{"title":"The dual role of trace Cu in the corrosion mechanism of Zn4Al Alloy: Insights from microstructural Characterization and electrochemical performance","authors":"Hongxin Zhang, Hainan Wang, Chenfeng Pan, Wei jian, Lu Ren","doi":"10.1016/j.apsusc.2026.166263","DOIUrl":"https://doi.org/10.1016/j.apsusc.2026.166263","url":null,"abstract":"Zn alloys are valued in casting for their low melting point, excellent casting performance, and dimensional stability. Zn-Al-Cu alloys offer outstanding mechanical properties, yet their corrosion behavior remains insufficiently studied. This work investigates the corrosion behavior of Zn4Al and Zn4Al0.5Cu alloys in 3.5 wt% NaCl solution, revealing changes in their microstructure and corrosion mechanisms. Results show that trace Cu addition refines the microstructure without forming Cu-related intermetallic compound, but creates significant potential difference between Cu-rich regions and the surrounding matrix. Polarization curves indicate the corrosion current density of Zn4Al0.5Cu (46.533 μA/cm<sup>2</sup>) is notably higher than Zn4Al (21.638 μA/cm<sup>2</sup>). In the electrochemical impedance spectrum, Zn4Al0.5Cu exhibits inductive behavior, confirming enhanced micro-galvanic effects. Electrochemical noise demonstrates that the localized corrosion growth probability of Zn4Al0.5Cu is suppressed at the early stage due to eutectic refinement. However, with prolonged exposure, insufficient stability of the corrosion product layer leads to the reinitiation of localized corrosion. Overall, the galvanic corrosion and corrosion product layer instability induced by Cu primarily contribute to reduced anti-corrosive properties. This study elucidates the dual role of trace Cu in the corrosion mechanism of Zn4Al alloy, offering a new theoretical foundation for the engineering application of Zn–based protective materials in corrosive environments.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"15 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2026-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146134585","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 : 2026-02-08DOI: 10.1016/j.apsusc.2026.166251
Kyeonghwan Kim, Dongwon Seo, Hee Jae Hwang, Jihoon Chung
Metal–organic framework (MOF) nanoparticles exhibit potential as lubrication additives owing to their physical, mechanical, and chemical effects. However, studies on their solid lubrication properties, particularly those of three-dimensional (3D) MOF materials in liquid-free environments, have rarely been reported. This work introduces the synergistic interaction between the substrate roughness and particle loading quantity in the case of the Zr-based 3D MOF, UiO-66-NH2. UiO-66-NH2 achieves a twofold friction reduction compared with an Al pin-on-Al substrate under ambient temperature and humidity. In addition, it demonstrates a reduced Al substrate roughness, resulting in early-stage termination of solid lubrication effects. Scanning electron microscopy (SEM) indicates that UiO-66-NH2 has an engineered Al surface coating, and its particles transition from interfacial sliding to rolling friction. To verify the practical applicability of UiO-66-NH2 as a solid lubrication material, it is applied to a triboelectric nanogenerator (TENG) for electrical energy harvesting. The TENG with UiO-66-NH2 exhibits not only a stable output voltage for 50,000 s but also a significant increase in the root-mean-squared voltage and current of 13.66% and 5.66%, respectively. This study provides new insights into the design principles of 3D MOF-based solid lubricants for advanced tribological and energy devices.
{"title":"UiO-66-NH2 enabled dry solid lubrication for enhancing the mechanical stability and electrical output of a triboelectric nanogenerator","authors":"Kyeonghwan Kim, Dongwon Seo, Hee Jae Hwang, Jihoon Chung","doi":"10.1016/j.apsusc.2026.166251","DOIUrl":"https://doi.org/10.1016/j.apsusc.2026.166251","url":null,"abstract":"Metal–organic framework (MOF) nanoparticles exhibit potential as lubrication additives owing to their physical, mechanical, and chemical effects. However, studies on their solid lubrication properties, particularly those of three-dimensional (3D) MOF materials in liquid-free environments, have rarely been reported. This work introduces the synergistic interaction between the substrate roughness and particle loading quantity in the case of the Zr-based 3D MOF, UiO-66-NH<sub>2</sub>. UiO-66-NH<sub>2</sub> achieves a twofold friction reduction compared with an Al pin-on-Al substrate under ambient temperature and humidity. In addition, it demonstrates a reduced Al substrate roughness, resulting in early-stage termination of solid lubrication effects. Scanning electron microscopy (SEM) indicates that UiO-66-NH<sub>2</sub> has an engineered Al surface coating, and its particles transition from interfacial sliding to rolling friction. To verify the practical applicability of UiO-66-NH<sub>2</sub> as a solid lubrication material, it is applied to a triboelectric nanogenerator (TENG) for electrical energy harvesting. The TENG with UiO-66-NH<sub>2</sub> exhibits not only a stable output voltage for 50,000 s but also a significant increase in the root-mean-squared voltage and current of 13.66% and 5.66%, respectively. This study provides new insights into the design principles of 3D MOF-based solid lubricants for advanced tribological and energy devices.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"4 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2026-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146138491","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 : 2026-02-08DOI: 10.1016/j.apsusc.2026.166250
Jiacheng Zhang, Huabing Wang, Xianlin Wang, Youbang Ye, Bin Xu, Diantang Zhang, Yang Jin
Fiber-shaped strain sensors with high stretchability and stable electrical performance are highly desirable for wearable and soft electronic applications. In this work, a spiral-coated fiber strain sensor based on a CNT/graphene hybrid conductive network is developed using a core–shell structural design. Benefiting from the synergistic conductive network and interfacial engineering, the ESF sensor exhibits a wide working strain range of 0–200% (up to 300% limit strain), a gauge factor of approximately 9.0, fast response and recovery times of ∼200 ms and ∼190 ms, respectively, and stable sensing performance over 10,000 stretching cycles. Moreover, a programmable two-stage failure behavior is achieved through interfacial design, enabling sequential electrical and mechanical failure rather than abrupt breakdown. These features make the proposed fiber sensor promising for wearable electronics and soft sensing systems.
{"title":"Interfacial engineering of biomimetic Euler spiral fiber toward high-performance flexible strain sensors","authors":"Jiacheng Zhang, Huabing Wang, Xianlin Wang, Youbang Ye, Bin Xu, Diantang Zhang, Yang Jin","doi":"10.1016/j.apsusc.2026.166250","DOIUrl":"https://doi.org/10.1016/j.apsusc.2026.166250","url":null,"abstract":"Fiber-shaped strain sensors with high stretchability and stable electrical performance are highly desirable for wearable and soft electronic applications. In this work, a spiral-coated fiber strain sensor based on a CNT/graphene hybrid conductive network is developed using a core–shell structural design. Benefiting from the synergistic conductive network and interfacial engineering, the ESF sensor exhibits a wide working strain range of 0–200% (up to 300% limit strain), a gauge factor of approximately 9.0, fast response and recovery times of ∼200 ms and ∼190 ms, respectively, and stable sensing performance over 10,000 stretching cycles. Moreover, a programmable two-stage failure behavior is achieved through interfacial design, enabling sequential electrical and mechanical failure rather than abrupt breakdown. These features make the proposed fiber sensor promising for wearable electronics and soft sensing systems.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"307 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2026-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146134588","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 : 2026-02-08DOI: 10.1016/j.apsusc.2026.166253
Young Geun Song, In-Hwan Baek, Gwang Su Kim, Suk Yeop Chun, Sung Kwang Lee, Taek-Mo Chung, Young-Seok Shim, Chong-Yun Kang
Two-dimensional (2D) materials are promising candidates for room-temperature gas sensing because their ultrathin channels enable surface band bending to modulate a large fraction of the conduction current. Despite extensive material and device engineering, most 2D-based sensors still suffer from incomplete signal recovery and baseline drift. Here, we present a humidity-mediated gas-sensing strategy based on randomly oriented two-dimensional SnS2 nanoplates grown by atomic layer deposition. The sensing mechanism is proposed as a cascade process involving proton conduction through hydrogen-bonded networks on the SnS2 surface, analyte-induced disruption of these pathways, and water-assisted signal recovery. Experimental results demonstrate ideal NO2 sensing performance at relative humidity levels above 40%, with an excellent detection limit of 114.8 ppt and rapid recovery within 1 min at room temperature. Joint modulation of electrical bias and humidity enables tunable NO2 responses and maintains signal variation within ±5% of the mean over a relative humidity range of 40–80% as the bias is adjusted from 0.5 to 3 V. The sensor also exhibits excellent selectivity toward NO2, with minimal responses to interfering gases. These results suggest that humidity-mediated sensing offers a practical and effective pathway for developing high-performance room-temperature gas sensors
{"title":"Humidity-mediated room-temperature NO2 sensing using 2D SnS2 nanoplates","authors":"Young Geun Song, In-Hwan Baek, Gwang Su Kim, Suk Yeop Chun, Sung Kwang Lee, Taek-Mo Chung, Young-Seok Shim, Chong-Yun Kang","doi":"10.1016/j.apsusc.2026.166253","DOIUrl":"https://doi.org/10.1016/j.apsusc.2026.166253","url":null,"abstract":"Two-dimensional (2D) materials are promising candidates for room-temperature gas sensing because their ultrathin channels enable surface band bending to modulate a large fraction of the conduction current. Despite extensive material and device engineering, most 2D-based sensors still suffer from incomplete signal recovery and baseline drift. Here, we present a humidity-mediated gas-sensing strategy based on randomly oriented two-dimensional SnS<sub>2</sub> nanoplates grown by atomic layer deposition. The sensing mechanism is proposed as a cascade process involving proton conduction through hydrogen-bonded networks on the SnS<sub>2</sub> surface, analyte-induced disruption of these pathways, and water-assisted signal recovery. Experimental results demonstrate ideal NO<sub>2</sub> sensing performance at relative humidity levels above 40%, with an excellent detection limit of 114.8 ppt and rapid recovery within 1 min at room temperature. Joint modulation of electrical bias and humidity enables tunable NO<sub>2</sub> responses and maintains signal variation within ±5% of the mean over a relative humidity range of 40–80% as the bias is adjusted from 0.5 to 3 V. The sensor also exhibits excellent selectivity toward NO<sub>2</sub>, with minimal responses to interfering gases. These results suggest that humidity-mediated sensing offers a practical and effective pathway for developing high-performance room-temperature gas sensors","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"135 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2026-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146138493","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 : 2026-02-08DOI: 10.1016/j.apsusc.2026.166248
Bo Ouyang, Feiya Yu, Yuechuan Du, Siyu Liu, Erjun Kan, Rajdeep Singh Rawat
Plasma-substrate interactions have attracted considerable attention for their potential in optimizing surface structure modulation. However, most studies focus on initial discharge parameters, while the fundamental influence of plasma environment on the intrinsic properties of the substrate during processing has been largely overlooked, limiting the precision of surface structural control. Here, we report a novel phenomenon: the ferromagnetism collapse of metallic Ni during low-pressure glow discharge plasma processing. The intrinsic ferromagnetic behavior of Ni is transformed into the diamagnetic state during plasma processing and it is reversed back to ferromagnetic state once the plasma is switched off. Such transition in magnetic behavior of Ni is observed under N2, O2 and H2 plasma environments. Through the combination of operando plasma diagnostics and numerical simulations, it is demonstrated that reactive species in different plasmas are adsorbed on substrate surface under the confinement of plasma sheath. Such adsorption significantly reduces the ferromagnetic stability of Ni, leading to the ferromagnetism collapse. Such discovery provides new insights into plasma-substrate interactions and offers a comprehensive scientific basis for understanding and controlling the surface magnetic properties of Ni during plasma processing.
{"title":"Ferromagnetism collapse of Ni during radio-frequency glow discharge plasma","authors":"Bo Ouyang, Feiya Yu, Yuechuan Du, Siyu Liu, Erjun Kan, Rajdeep Singh Rawat","doi":"10.1016/j.apsusc.2026.166248","DOIUrl":"https://doi.org/10.1016/j.apsusc.2026.166248","url":null,"abstract":"Plasma-substrate interactions have attracted considerable attention for their potential in optimizing surface structure modulation. However, most studies focus on initial discharge parameters, while the fundamental influence of plasma environment on the intrinsic properties of the substrate during processing has been largely overlooked, limiting the precision of surface structural control. Here, we report a novel phenomenon: the ferromagnetism collapse of metallic Ni during low-pressure glow discharge plasma processing. The intrinsic ferromagnetic behavior of Ni is transformed into the diamagnetic state during plasma processing and it is reversed back to ferromagnetic state once the plasma is switched off. Such transition in magnetic behavior of Ni is observed under N<sub>2</sub>, O<sub>2</sub> and H<sub>2</sub> plasma environments. Through the combination of operando plasma diagnostics and numerical simulations, it is demonstrated that reactive species in different plasmas are adsorbed on substrate surface under the confinement of plasma sheath. Such adsorption significantly reduces the ferromagnetic stability of Ni, leading to the ferromagnetism collapse. Such discovery provides new insights into plasma-substrate interactions and offers a comprehensive scientific basis for understanding and controlling the surface magnetic properties of Ni during plasma processing.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"56 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2026-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146134587","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 : 2026-02-08DOI: 10.1016/j.apsusc.2026.166260
Yuan Li, Shiming Li, Jie Wu, Tianjian Liu, Shujuan Liu, Mei Wu, Chao Yuan
The prevailing integration techniques for GaN/diamond heterostructures, surface-activated bonding (SAB), generally necessitate the incorporation of amorphous Si (a‑Si) interlayers, which inevitably elevate the thermal boundary resistance (TBR) that substantially constrain heat dissipation performance. However, a systematic understanding of how interlayer crystallinity, thickness, and bonding strength collectively govern interfacial thermal transport remains lacking. Using molecular dynamics simulations, we demonstrate that increasing a‑Si interlayer thickness monotonically raises TBR, a trend rooted in phonon spectral mismatch and strong localization across multiple frequencies. Moreover, across the 1–6 nm thickness range, the TBR at the Si/diamond interface remains consistently lower than that at the Si/GaN interface, with their ratio remaining nearly constant. In contrast, a crystalline silicon (c‑Si) interlayer serves as an active phonon bridge, leading to a non‑monotonic TBR–thickness relationship with an optimal window of 2–4 nm. At 3 nm, TBR reaches a minimum, where the trade‑off between improved spectral matching and intrinsic scattering is optimally balanced. Furthermore, we demonstrate that interfacial bonding strength strongly modulates this optimal thickness: stronger bonding shifts the TBR minimum toward larger thicknesses by improving wetting effectiveness. This work establishes a unified framework for interfacial thermal design and provides actionable strategies for fabricating thermally optimized GaN–diamond heterostructures via controlled interlayer crystallization and bond‑enhanced integration at the nanoscale.
{"title":"Engineering thermal transport across GaN/diamond interfaces: multifactor regulation and phonon bridge mechanisms elucidated by molecular dynamics","authors":"Yuan Li, Shiming Li, Jie Wu, Tianjian Liu, Shujuan Liu, Mei Wu, Chao Yuan","doi":"10.1016/j.apsusc.2026.166260","DOIUrl":"https://doi.org/10.1016/j.apsusc.2026.166260","url":null,"abstract":"The prevailing integration techniques for GaN/diamond heterostructures, surface-activated bonding (SAB), generally necessitate the incorporation of amorphous Si (a‑Si) interlayers, which inevitably elevate the thermal boundary resistance (TBR) that substantially constrain heat dissipation performance. However, a systematic understanding of how interlayer crystallinity, thickness, and bonding strength collectively govern interfacial thermal transport remains lacking. Using molecular dynamics simulations, we demonstrate that increasing a‑Si interlayer thickness monotonically raises TBR, a trend rooted in phonon spectral mismatch and strong localization across multiple frequencies. Moreover, across the 1–6 nm thickness range, the TBR at the Si/diamond interface remains consistently lower than that at the Si/GaN interface, with their ratio remaining nearly constant. In contrast, a crystalline silicon (c‑Si) interlayer serves as an active phonon bridge, leading to a non‑monotonic TBR–thickness relationship with an optimal window of 2–4 nm. At 3 nm, TBR reaches a minimum, where the trade‑off between improved spectral matching and intrinsic scattering is optimally balanced. Furthermore, we demonstrate that interfacial bonding strength strongly modulates this optimal thickness: stronger bonding shifts the TBR minimum toward larger thicknesses by improving wetting effectiveness. This work establishes a unified framework for interfacial thermal design and provides actionable strategies for fabricating thermally optimized GaN–diamond heterostructures via controlled interlayer crystallization and bond‑enhanced integration at the nanoscale.","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"182 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2026-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146138495","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：