Surface Science最新文献_第2页

Phosphonic acid adsorption on α-Bi2O3 surfaces 磷酸在α-Bi2O3表面的吸附

IF 2.1 4区化学

Surface Science Pub Date : 2025-05-16 DOI: 10.1016/j.susc.2025.122776

A. Bocchini , S. Kollmann , U. Gerstmann , W.G. Schmidt , G. Grundmeier

引用次数: 0

Effect of biaxial strain on monolayer and defective SnSe2 systems: A first-principles study 双轴应变对单层和缺陷SnSe2体系的影响：第一性原理研究

IF 2.1 4区化学

Surface Science Pub Date : 2025-05-08 DOI: 10.1016/j.susc.2025.122773

Miaomiao Lou , Guili Liu , Meng Xu , Yuan Liu , Guoying Zhang

{"title":"Effect of biaxial strain on monolayer and defective SnSe2 systems: A first-principles study","authors":"Miaomiao Lou , Guili Liu , Meng Xu , Yuan Liu , Guoying Zhang","doi":"10.1016/j.susc.2025.122773","DOIUrl":"10.1016/j.susc.2025.122773","url":null,"abstract":"<div><div>In this study, the structural stability, electronic structure, and optical properties of monolayer 2D material SnSe<sub>2</sub> and Se vacancy defect systems under biaxial strain were investigated based on first-principle calculations. The findings showed that the structural stability of a single Se vacancy system is higher than that of a single Sn or two Se vacancy systems. In addition, phonon spectra and AIMD calculations verified the rationality and excellent dynamics stability of the SnSe<sub>2</sub> structure. Electronic structure analysis showed that pristine monolayer SnSe<sub>2</sub> is an indirect bandgap semiconductor with a bandgap of 0.851 eV. The vacancies of Se atoms make the SnSe<sub>2</sub> system close to semi-metallic properties, significantly improving its conductivity. Under the compressive strain of 3%, the band gap type of the defect system is transformed. The optical properties showed that the peak of <em>ε</em><sub>1</sub>(ω) and <em>ε</em><sub>2</sub>(ω) for the pristine monolayer SnSe<sub>2</sub> system produced a redshift under biaxial tensile strain. After the Se atom vacancy, the peak of <em>ε</em><sub>1</sub>(ω) and <em>ε</em><sub>2</sub>(ω) increased significantly. The absorption and reflection peaks of the pristine monolayer SnSe<sub>2</sub> and Se vacancy systems were redshifted under the biaxial compressive strain and blue-shifted under the biaxial tensile strain. The combined action of defects and biaxial strain enhances light absorption in the infrared region and provides a powerful theoretical basis for exploring optoelectronics.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"759 ","pages":"Article 122773"},"PeriodicalIF":2.1,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143931321","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

The effect of Al component on the adsorption structure of doped precursors on the NH2covered AlxGa1-xN(0001) surfaces Al组分对掺杂前驱体在nh2覆盖AlxGa1-xN（0001）表面吸附结构的影响

IF 2.1 4区化学

Surface Science Pub Date : 2025-05-08 DOI: 10.1016/j.susc.2025.122772

Jianjiao Jin , Liu Tang , Liangqin Wu , Chongyu Li , Lei Wang , Qiusheng Ru

{"title":"The effect of Al component on the adsorption structure of doped precursors on the NH2covered AlxGa1-xN(0001) surfaces","authors":"Jianjiao Jin , Liu Tang , Liangqin Wu , Chongyu Li , Lei Wang , Qiusheng Ru","doi":"10.1016/j.susc.2025.122772","DOIUrl":"10.1016/j.susc.2025.122772","url":null,"abstract":"<div><div>Using the first-principles pseudopotential plane wave method based on density functional theory, a detailed computational analysis of the adsorption structure of dopant precursors (Mg and Si atoms) on the NH<sub>2</sub>-covered Al<sub>x</sub>Ga<sub>1-x</sub>N(0001) surface with different Al components was carried out. By analyzing the surface adsorption energy, partial wave density of states, and Mulliken population, the possible stable adsorption structures were determined. The research found that: for the NH<sub>2</sub>-covered Al<sub>x</sub>Ga<sub>1-x</sub>N(0001) adsorption surface, all adsorption precursors have only T4 and H3 adsorption sites and the adsorption mechanism is independent of the surface Al composition. With the increase of the Al component in the adsorption surface, the bond energy weakens. The Ga-rich (0001) surface and the H3 adsorption site are more conducive to the adsorption growth of the precursor, and the higher or lower surface Al component is not conducive to adsorption growth; the NH<sub>2</sub>-covered Al<sub>x</sub>Ga<sub>1-x</sub>N(0001) surface is conducive to n-type doping rather than p-type doping.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"760 ","pages":"Article 122772"},"PeriodicalIF":2.1,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144071909","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

Iodine adsorption on the Ag(110) surface: Uniaxial compression and iodide growth Ag（110）表面的碘吸附：单轴压缩和碘化物生长

IF 2.1 4区化学

Surface Science Pub Date : 2025-05-06 DOI: 10.1016/j.susc.2025.122769

B.V. Andryushechkin , V.S. Denisenkov , N.S. Komarov , T.V. Pavlova

{"title":"Iodine adsorption on the Ag(110) surface: Uniaxial compression and iodide growth","authors":"B.V. Andryushechkin , V.S. Denisenkov , N.S. Komarov , T.V. Pavlova","doi":"10.1016/j.susc.2025.122769","DOIUrl":"10.1016/j.susc.2025.122769","url":null,"abstract":"<div><div>Adsorption of iodine on Ag(110) has been studied in ultra high vacuum with room temperature scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) in combination with density functional theory (DFT) calculations. It was found that at low coverages iodine forms <span><math><mrow><mi>c</mi><mrow><mo>(</mo><mn>2</mn><mo>×</mo><mn>2</mn><mo>)</mo></mrow></mrow></math></span> structure. Further adsorption of iodine leads to compression of atoms in the troughs along <span><math><mrow><mo><</mo><mn>110</mn><mo>></mo></mrow></math></span> direction and formation of domain walls separating <span><math><mrow><mi>c</mi><mrow><mo>(</mo><mn>2</mn><mo>×</mo><mn>2</mn><mo>)</mo></mrow></mrow></math></span> domains. As the coverage increases compression in the troughs causes domain walls to disappear and iodine atoms to form a distorted hexagonal structure. This structure is compressed with more iodine on the surface. With further exposure to iodine AgI islands are formed on the monolayer of iodine. The formation of islands begins at the edges of atomic steps and it was found that the top layers of islands also have distorted hexagonal structure. In this structure one of the directions of atomic rows coincide with the <span><math><mrow><mo><</mo><mn>110</mn><mo>></mo></mrow></math></span> direction of the substrate. The other two directions of atomic rows are turned relatively to substrate causing a moire pattern on the surface of islands. The AgI growth occurs in the form of double layer honeycomb (DLHC) sandwich-like structure.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"760 ","pages":"Article 122769"},"PeriodicalIF":2.1,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942052","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

First principles study on the early nucleation process of carbon nanotubes on Ni (1 1 1) surface Ni（1111）表面碳纳米管早期成核过程的第一性原理研究

IF 2.1 4区化学

Surface Science Pub Date : 2025-05-05 DOI: 10.1016/j.susc.2025.122774

Zhenbang Chu, Kai Ying, Jie Liang

{"title":"First principles study on the early nucleation process of carbon nanotubes on Ni (1 1 1) surface","authors":"Zhenbang Chu, Kai Ying, Jie Liang","doi":"10.1016/j.susc.2025.122774","DOIUrl":"10.1016/j.susc.2025.122774","url":null,"abstract":"<div><div>As process technology continues to evolve, the dimensions of integrated circuits are progressively diminishing, and consequently, the space designated for interconnects is likewise shrinking. Consequently, traditional copper interconnects are struggling to fulfill the growing demands, necessitating the search for alternative interconnect materials to supersede copper. Among the various prospective materials, carbon nanotubes(CNTs) have garnered considerable research focus. Nevertheless, the challenge of forming interconnects via the growth of CNTs within through-silicon vias(TSVs) through chemical vapor deposition(CVD) currently encounters hurdles pertaining to the control of CNT chirality and growth temperature. In this investigation, density functional theory(DFT) was utilized to delve into the energetics of the nascent nucleation phase of CNTs growing on Ni(1 1 1) surfaces. We examined the energetics associated with the formation of C<sub>2</sub> to C<sub>4</sub> clusters and computed the diffusion barriers for these clusters, revealing that C<sub>3</sub> exhibits the lowest diffusion barrier. Additionally, in our energetics calculations for the formation of C<sub>5</sub> and C<sub>6</sub> clusters, we took into account nearly all conceivable scenarios. This research holds paramount significance for elucidating the growth mechanisms of carbon nanotubes on Ni(1 1 1) surfaces during the CVD process.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"759 ","pages":"Article 122774"},"PeriodicalIF":2.1,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143928875","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

Influence of the surface reconstruction on self-assembly of diazaphenalene on Au(111) 表面重构对金（111）上二叠苯烯自组装的影响

IF 2.1 4区化学

Surface Science Pub Date : 2025-04-26 DOI: 10.1016/j.susc.2025.122747

Takashi Yokoyama , Naoka Kondo , Hiroaki Suzuki , Masa-aki Haga , Masaki Kawano

引用次数: 0

Ge(110) c(8×10) reconstructions stabilized by vibrations Ge(110) c（8×10）重建通过振动稳定

IF 2.1 4区化学

Surface Science Pub Date : 2025-04-25 DOI: 10.1016/j.susc.2025.122761

Jarek Dąbrowski

{"title":"Ge(110) c(8×10) reconstructions stabilized by vibrations","authors":"Jarek Dąbrowski","doi":"10.1016/j.susc.2025.122761","DOIUrl":"10.1016/j.susc.2025.122761","url":null,"abstract":"<div><div>Determining the atomic structure of a surface is essential for reliable simulations and in-depth exploration of chemical and atomic-scale physical processes. Using Ge(110) c(8 × 10) as a case study, this work employs Density Functional Theory (DFT) calculations to examine the role of vibrational entropy in surface reconstruction stability. The Ge(110) c(8 × 10) unit cell consists of interstitial-based pentamers (Universal Building Block model, UBB) interspersed with regions appearing in STM images as unreconstructed. DFT calculations predict that adding more pentamers <em>lowers</em> the surface energy, contradicting experimental findings. This discrepancy is resolved when vibrational entropy is accounted for and <em>surface divacancies</em> are introduced in addition to the UBB pentamers. These divacancies are similar to those proposed earlier in the Tetramer-Heptagonal and Tetragonal Ring (THTR) reconstruction model. The nearest neighbors of the vacancy sites are rebonded as on monatomic step edges. The differences in the vibrational entropy contributed by pentamers, divacancies, and unreconstructed surface stabilize Ge(110) c(8 × 10) reconstructions with the pentamer density observed experimentally. The presence of divacancies is conceptually consistent with the presence of monatomic steps in Ge(110) “16×2″, the most stable reconstruction of this surface.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"759 ","pages":"Article 122761"},"PeriodicalIF":2.1,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899723","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

Preface - Young Investigator 2024 前言-青年调查员2024

IF 2.1 4区化学

Surface Science Pub Date : 2025-04-24 DOI: 10.1016/j.susc.2025.122762

Hans-Peter Steinrück

引用次数: 0

The use of an Rh-intercalated SiC/graphene interface for CO2 electrochemical reduction: A theoretical investigation 铑插层SiC/石墨烯界面用于CO2电化学还原：理论研究

IF 2.1 4区化学

Surface Science Pub Date : 2025-04-21 DOI: 10.1016/j.susc.2025.122760

Munusamy Rajendran Ashwin Kishore , Karin Larsson

引用次数: 0

Tuning the electronic and optical properties in MoSeS and WSeS monolayers by mechanical strains 利用机械应变调节MoSeS和WSeS单层的电子和光学性质

IF 2.1 4区化学

Surface Science Pub Date : 2025-04-21 DOI: 10.1016/j.susc.2025.122759

Huaidong Liu, Lu Yang, Xingbin Wei, Shihang Sun, Yanshen Zhao

{"title":"Tuning the electronic and optical properties in MoSeS and WSeS monolayers by mechanical strains","authors":"Huaidong Liu, Lu Yang, Xingbin Wei, Shihang Sun, Yanshen Zhao","doi":"10.1016/j.susc.2025.122759","DOIUrl":"10.1016/j.susc.2025.122759","url":null,"abstract":"<div><div>This study systematically explored the effects of tensile, compressive, and shear strains on the structural parameters, stability, and optoelectronic characteristics of MoSeS and WSeS monolayers, utilising first principles. Phonon spectral analysis confirms the dynamic stability of the MSeS (<em>M</em>=Mo, W) pristine and its biaxial tensile strain systems, and electronic structure calculations show that both MoSeS and WSeS are a type of direct bandgap semiconductor. Further analysis shows that different types of strains significantly affect the band edge, band gap width, band gap type, density of states, and charge density distribution. Uniaxial compressive strain has a greater effect on the electronic structure than uniaxial tensile strain, while the effect of shear strain is intermediate between uniaxial tensile and compressive, and biaxial strain has the greatest effect. The optical properties also get better when the material is strained. For example, under 16 % biaxial compressive strain, the static dielectric constants of MoSeS and WSeS increase by a factor of 6 and 9.6, respectively, which improves the dielectric properties and charge retention. Additionally, strain shifts the absorption band edges to longer wavelengths, expanding the material's response in the infrared and visible ranges. Compressive and shear strains also increase reflectivity, with MoSeS and WSeS reflectivity rising approximately 2.9 and 3.5 times, respectively, under 16 % biaxial compressive strain. These findings provide a theoretical basis for the application of Janus monolayers in novel optoelectronic devices and reveal a new strategy to precisely modulate optoelectronic properties through strain.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122759"},"PeriodicalIF":2.1,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855071","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