Surface Science最新文献

Effect of applied biaxial strain in O-doped system on the optoelectronic properties of monolayer GeS o掺杂体系中外加双轴应变对单层GeS光电性能的影响

IF 2.1 4区化学

Surface Science Pub Date : 2025-07-01 DOI: 10.1016/j.susc.2025.122809

Hangqing Wu, Lu Yang, Liqun Wu, Xinning Li, Ruiyuan Li

{"title":"Effect of applied biaxial strain in O-doped system on the optoelectronic properties of monolayer GeS","authors":"Hangqing Wu, Lu Yang, Liqun Wu, Xinning Li, Ruiyuan Li","doi":"10.1016/j.susc.2025.122809","DOIUrl":"10.1016/j.susc.2025.122809","url":null,"abstract":"<div><div>In this study, we apply first-principle calculations to systematically investigate the synergistic regulation of physical properties of monolayer GeS materials by oxygen doping and biaxial strain. Theoretical calculations show that oxygen doping improves the charge uniformity of the system, and the strain enhancement reduces the degree of orbital hybridization and enhances the electron delocalization; doping broadens the bandgap of the material, which reaches a maximum at 2 % tensile strain, shrinks with increasing strain, and decreases monotonically under compressive strain. Differential charge density analysis shows that the tensile strain weakens the electronic reconfiguration of Ge-O bonds, reduces the bonding strength, and weakens the jump dipole moment; the compressive strain enhances the electron accumulation and orbital coupling, and improves the responsiveness of the material to low-energy light. The absorption spectra show that the biaxial strain decreases and blueshifts the absorption peaks, reflecting the broadening of the bandgap, while the compressive strain strengthens and redshifts the absorption peaks; in the reflectance spectra, the tensile strain diminishes the reflection peaks, while the compressive strain strengthens the reflection intensity. The study provides a theoretical basis for the energy band engineering of two-dimensional GeS materials as well as the application of flexible optoelectronic devices and tunable spectral sensors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122809"},"PeriodicalIF":2.1,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144549903","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Adsorption of ethyl ether on graphene/silicon – Theory and experiment 乙醚在石墨烯/硅上的吸附——理论与实验

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-28 DOI: 10.1016/j.susc.2025.122808

T. Stach , Md Arif Uddin , Uwe Burghaus , Trung T. Pham , Robert Sporken , Abdolvahab Seif , Alberto Ambrosetti , Pier Luigi Silvestrelli

引用次数: 0

Dimer adsorption and identification for various spiropyran-based molecular switches using Molecular Mechanics calculations 基于分子力学计算的各种螺吡喃分子开关的二聚体吸附和鉴定

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-28 DOI: 10.1016/j.susc.2025.122803

Andreas Riemann, Lauren Rankin, Dylan Henry

{"title":"Dimer adsorption and identification for various spiropyran-based molecular switches using Molecular Mechanics calculations","authors":"Andreas Riemann, Lauren Rankin, Dylan Henry","doi":"10.1016/j.susc.2025.122803","DOIUrl":"10.1016/j.susc.2025.122803","url":null,"abstract":"<div><div>In this study we have systematically investigated the adsorption geometries and energies of various merocyanine/spiropyran molecules on NaCl. The molecules are closed-ring spiropyran molecules with various side groups which can be transferred into open-ring merocyanine molecules. These isomers act as molecular switches which can be triggered by different external stimuli. The underlying substrate for this study is a two-layer film of the ionic insulator sodium chloride (NaCl). Adsorption of the spiropyran molecules is mostly driven by a competition between the sets of aromatic rings being able to find configurations close to the surface which leads overall to more preferable adsorption energies. On the other hand, since the merocyanine isomer as T-conformers have a generally flat geometry, they will be able to orient themselves nearly parallel to the substrate. This leads to higher binding energies for T-conformer compared to C-conformers, which due to steric effects cannot adsorb in a flat configuration. The beginning of film growth for these molecules starts with dimer formation which can be in parallel or anti-parallel geometries. In general, the anti-parallel configurations lead to higher binding energies when oppositely charged moieties of the molecules can interact through Coulomb forces. Comparing the calculated dimer configurations to experimentally observed dimers allows us to identify the particular conformers for each merocyanine molecule which might be energetically more favorable upon adsorption on the substrate. For two molecules with similar side groups, namely benzo and naphtho merocyanine, the so-called CTT and TTC conformers form dimers with highest binding energies, whereas for nitro and methoxy merocyanine, which have a common nitro side group, the dimers with highest binding energies consist of CTC and TTT conformers.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122803"},"PeriodicalIF":2.1,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144521545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring the evolution of magnesium oxidation mechanisms by density functional theory 用密度泛函理论探讨镁氧化机理的演化

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-27 DOI: 10.1016/j.susc.2025.122806

Zhe Xing , Dmytro Orlov , Elsebeth Schröder

{"title":"Exploring the evolution of magnesium oxidation mechanisms by density functional theory","authors":"Zhe Xing , Dmytro Orlov , Elsebeth Schröder","doi":"10.1016/j.susc.2025.122806","DOIUrl":"10.1016/j.susc.2025.122806","url":null,"abstract":"<div><div>Magnesium (Mg) is an abundant metal which has been used in aviation, medicine, hydrogen energy storage, etc. However, Mg can be rather reactive, and therefore an improved understanding of corrosion and oxidation mechanisms can enhance the efficiency of these processes to control and widen applications. The study presented here investigates the mechanisms of oxidation from the initial to full monolayer stages, on two low-index Mg surfaces, Mg(0001) and Mg<span><math><mrow><mo>(</mo><mn>10</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>0</mn><mo>)</mo></mrow></math></span>. By analysing the valence electron changes during the oxidation process, we reveal a connection between oxidation and electron properties, suggesting that oxygen (O) atoms preferentially adsorb in the regions of charge accumulation on the surfaces. After the adsorption of a first O atom, the charge distribution on the surface changes, and following O atoms are attracted to neighbouring charge-rich regions. In addition, the oxidized Mg-O units form geometric structures initially different from the rocksalt structure commonly reported for a fully oxidized surface. In Mg(0001), the Mg-O unit structure transitions from a wurtzite type to hexagonal, while on Mg<span><math><mrow><mo>(</mo><mn>10</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>0</mn><mo>)</mo></mrow></math></span> a more perfect Mg-O unit of wurtzite structure forms.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122806"},"PeriodicalIF":2.1,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Analyzing the capture of volatile polonium-210 in lead-bismuth eutectic coolant environments on metallic Pb, Pt, Au, and Cu (1 1 1) adsorption surfaces based on density functional theory 基于密度泛函理论分析铅铋共晶冷却剂环境中挥发性钋-210在金属Pb、Pt、Au和Cu（11 11）吸附表面的捕获

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-24 DOI: 10.1016/j.susc.2025.122805

Yu Yang , Wei Zuo , Mingzhang Lin

{"title":"Analyzing the capture of volatile polonium-210 in lead-bismuth eutectic coolant environments on metallic Pb, Pt, Au, and Cu (1 1 1) adsorption surfaces based on density functional theory","authors":"Yu Yang , Wei Zuo , Mingzhang Lin","doi":"10.1016/j.susc.2025.122805","DOIUrl":"10.1016/j.susc.2025.122805","url":null,"abstract":"<div><div>This study uses density functional theory (DFT) to investigate the adsorption of volatile polonium species (Po, Po<sub>2</sub>, PbPo, H<sub>2</sub>Po, and PoOH) on Pd, Pt, Au, and Cu (1 1 1) surfaces, critical for capturing radioactive polonium in lead-bismuth eutectic (LBE) nuclear coolants. Geometric optimizations and adsorption energy calculations show Pd and Pt (1 1 1) surfaces exhibit superior adsorption for most species: monatomic Po adsorbs strongest on Pd (−3.95 eV) via covalent/orbital hybridization; Po<sub>2</sub> and PbPo form stable dissociative/cooperative bonds on Pd/Pt; H<sub>2</sub>Po shows weak physisorption on Au/Cu due to limited orbital overlap; PoOH favors Pt through hydrogen bonding and O-M interactions. Electron density changes (Δρ(r)) and partial density of states (PDOS) confirm strong chemisorption with electron accumulation and orbital hybridization, aligning with frontier orbital theory predictions. Adsorption trends follows the order of Pd/Pt > Cu > Au and the adsorption reactivity of Po species on the Pd(1 1 1) surfaces occur most spontaneously within LBE coolant operation temperature highlight Pd as promising for filter materials, providing a theoretical basis for mitigating polonium volatility in advanced nuclear systems.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122805"},"PeriodicalIF":2.1,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144521544","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Precious metal (Ag, Au, Pt, Pd) doped monolayer SnSe2 adsorption of gas molecules CO 贵金属（Ag, Au, Pt, Pd）掺杂单层SnSe2吸附气体分子CO

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-24 DOI: 10.1016/j.susc.2025.122802

Tong Yuan , Guili Liu , Guoying Zhang

{"title":"Precious metal (Ag, Au, Pt, Pd) doped monolayer SnSe2 adsorption of gas molecules CO","authors":"Tong Yuan , Guili Liu , Guoying Zhang","doi":"10.1016/j.susc.2025.122802","DOIUrl":"10.1016/j.susc.2025.122802","url":null,"abstract":"<div><div>The effect of atomic doping of noble metals (Ag, Au, Pt, Pd) with high activity and stability on the adsorption of CO gas molecules by monolayers of SnSe<sub>2</sub> is investigated by using the first principles, which is used to effectively improve the sensitivity of monolayers of SnSe<sub>2</sub> to harmful gases. The most stable adsorption configuration of CO on the surface of the structure was found to be adsorbed with C atoms close to the crystal surface, slightly tilted, and perpendicular to the top of the hexagonal vacancies. With the embedding of noble metal atoms, the adsorption height and adsorption energy of CO on the system's surface decreased, the binding of CO on the system's surface increased, and the adsorption performance of the SnSe<sub>2</sub> system was improved. The phonon dispersion analysis shows that all systems can be formed stably. The introduction of Au and Ag atoms makes the whole adsorption system metallic. The d-orbital electrons of dopant atoms enhance hybridization between Sn-4p and Se-4s orbitals, strengthening electronic interactions. Mulliken populations analysis shows that the number of charges for CO molecules to undergo transfer increases when the surface of the doped system absorbs CO molecules, and the surface activity of the system is enhanced.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122802"},"PeriodicalIF":2.1,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144521543","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Development process and evolution mechanism of microstructures of friction-induced plastic deformation layers on UHMWPE 超高分子量聚乙烯摩擦塑性变形层微观组织发展过程及演化机制

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-17 DOI: 10.1016/j.susc.2025.122804

Zicheng Jiang, Ting Zheng, Wenwen Zhang, Linqiang Tao

{"title":"Development process and evolution mechanism of microstructures of friction-induced plastic deformation layers on UHMWPE","authors":"Zicheng Jiang, Ting Zheng, Wenwen Zhang, Linqiang Tao","doi":"10.1016/j.susc.2025.122804","DOIUrl":"10.1016/j.susc.2025.122804","url":null,"abstract":"<div><div>UHMWPE is a vital material used in artificial joint replacements because of its excellent mechanical properties and wear resistance. This study systematically investigated the development process and the evolution mechanism of plastic deformation of UHMWPE. The plastic deformation layer that protrudes at the edge of the groove grows gradually and stabilizes over time, while a higher rotation speed leads to a faster development of the protruded plastic layers. Raman spectroscopy results in the worn surface show increased crystallinity in the plastic deformation layers, especially at the groove edges, implying ordered distributions of microstructures. The scratch and indentation results indicate a densely packed but anisotropic distribution of microstructures in UHMWPE. Additionally, MD simulation results indicate that the frictional process creates ordered distributions of polyethylene chains, thereby enhancing the interaction strength between adjacent molecular chains. The compactly arranged polyethylene chains flow along the frictional direction as the Fe slab moves linearly, and show the potential to separate from the undeformed substrate in UHMWPE, forming the plastic deformation layer. More PE chains aligned parallel to friction at the initial stage could result in greater plastic deformations. These results offer new insights into the wear mechanisms of UHMWPE, showing that the wear of UHMWPE is closely linked to the development of the plastic deformation layer.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122804"},"PeriodicalIF":2.1,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330575","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tunable optical and electronic properties of monolayer MoS2 via substitutional doping 通过取代掺杂可调单层二硫化钼的光学和电子特性

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-13 DOI: 10.1016/j.susc.2025.122788

Jolanta Maksymiuk , Izabela A. Wrona , Radoslaw Szczesniak , Artur P. Durajski

{"title":"Tunable optical and electronic properties of monolayer MoS2 via substitutional doping","authors":"Jolanta Maksymiuk , Izabela A. Wrona , Radoslaw Szczesniak , Artur P. Durajski","doi":"10.1016/j.susc.2025.122788","DOIUrl":"10.1016/j.susc.2025.122788","url":null,"abstract":"<div><div>We present a comprehensive first-principles investigation of the electronic and optical properties of monolayer MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> doped with p-block elements (B, C, N, O, Al, Si, P, Ga, Ge, As, and Se) at the sulfur site. Our calculations demonstrate that substitutional doping profoundly alters the band structure, introducing localized or hybridized impurity states that can reduce, close, or maintain the band gap, depending on the dopant. Notably, B, N, Al, and Ga induce metallic-like behavior, whereas O, C, Se, and Si preserve semiconducting characteristics. Partial density of states analysis reveals that states near the Fermi level are dominated by Mo and S orbitals, with dopants playing a critical secondary role in modulating the host electronic structure. Optical property calculations show dopant-dependent tunability of absorption and transparency across UV, visible, and infrared regions. For example, Al doping enhances UV absorption, while P doping modifies the infrared response. Remarkably, all doped systems retain high visible transparency (<span><math><mo>></mo></math></span>75%) despite structural and electronic perturbations, underscoring their potential for optoelectronic and transparent electronics applications. This work establishes substitutional doping as a powerful strategy for tailoring the electronic and optical properties of monolayer MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> for next-generation device engineering.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122788"},"PeriodicalIF":2.1,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297301","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

H2 dissociation barrier governed by antibonding-state center in defective graphene-supported Cu19 cluster 缺陷石墨烯支持的Cu19簇中H2解离势垒由反键态中心控制

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-10 DOI: 10.1016/j.susc.2025.122801

Naigui Liu , Delu Gao , Dunyou Wang

引用次数: 0

The low and high coverage adsorption structure of CO on unreconstructed Ir(100)-(1×1) CO在未重构Ir(100)-（1×1）上的低、高覆盖吸附结构

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-06 DOI: 10.1016/j.susc.2025.122786

Mohammad Alif Arman , Edvin Lundgren , Jan Knudsen

引用次数: 0