Surface Science最新文献_第10页

Investigation of coverage dependence of the stretching frequency of CO adsorbed on Pd surfaces at low coverage limits 研究低覆盖极限下钯表面吸附的 CO 拉伸频率的覆盖依赖性

IF 1.9 4区化学

Surface Science Pub Date : 2024-06-12 DOI: 10.1016/j.susc.2024.122534

Talin Avanesian , Zubin Darbari , Marija Iloska , J. Anibal Boscoboinik , Qin Wu

引用次数: 0

Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake 掺杂过渡金属（V、Cr 和 Mn）的 BC3 薄片的甲醇气体传感特性

IF 2.1 4区化学

Surface Science Pub Date : 2024-06-08 DOI: 10.1016/j.susc.2024.122535

Yathrib Ajaj , Saade Abdalkareem Jasim , Ehab Salam Hussein , Yasir W. Issa , Carlos Alberto Alban Hurtado , Yazen.M. Alawaideh , Mohammed Al-Bahrani , Hamad Almujibah , Rahadian Zainul

{"title":"Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake","authors":"Yathrib Ajaj , Saade Abdalkareem Jasim , Ehab Salam Hussein , Yasir W. Issa , Carlos Alberto Alban Hurtado , Yazen.M. Alawaideh , Mohammed Al-Bahrani , Hamad Almujibah , Rahadian Zainul","doi":"10.1016/j.susc.2024.122535","DOIUrl":"10.1016/j.susc.2024.122535","url":null,"abstract":"<div>Volatile organic compounds (VOCs) cause a considerable risk to human life, and it is vital to introduce highly efficient VOC biosensors. Methanol (CH3OH) was identified as a vital biomarker, showing significant elevation in both lung cancer and COVID-19 patients. Two-dimensional (2D) semiconductor gas sensors offer benefits such as excellent sensitivity, resistance to high temperatures and stability. In the present study, we explored methanol adsorption on the pristine and transition metal (TM)-doped (Sc, Ti, V, Cr, and Mn) C3B 2D flakes with the density functional theory (DFT) technique. Our results revealed that the V-, Cr-, and Mn-doped C3B show larger adsorption energy values as compared to the pristine C3B surface. The change of band gap energy of surfaces after methanol adsorption is obtained between 40 and 400 %. Besides, results show that methanol has a quick recovery at room temperature. The work function variation of studied flakes upon methanol adsorption has been also investigated and results show that V-, Cr-, and Mn-doped C3B systems are sensitive to methanol gas molecule. This work suggests that the C3B-based flakes can be used as a biosensor to identify VOC biomarkers such as methanol.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"748 ","pages":"Article 122535"},"PeriodicalIF":2.1,"publicationDate":"2024-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141401869","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 and disproportionation of carbon monoxide on faceted-gold surfaces and edges 一氧化碳在刻面金表面和边缘的吸附和歧化作用

IF 1.9 4区化学

Surface Science Pub Date : 2024-06-07 DOI: 10.1016/j.susc.2024.122533

David Khayata, Gil M. Repa, Lisa A. Fredin

引用次数: 0

Bismuth as a buffer layer for metal contact with silicon carbide studied by In situ photoelectron spectroscopy 通过原位光电子能谱研究铋作为金属与碳化硅接触的缓冲层

IF 1.9 4区化学

Surface Science Pub Date : 2024-06-06 DOI: 10.1016/j.susc.2024.122530

Xiangrui Geng , Yishui Ding , Sisheng Duan , Wei Chen

{"title":"Bismuth as a buffer layer for metal contact with silicon carbide studied by In situ photoelectron spectroscopy","authors":"Xiangrui Geng , Yishui Ding , Sisheng Duan , Wei Chen","doi":"10.1016/j.susc.2024.122530","DOIUrl":"https://doi.org/10.1016/j.susc.2024.122530","url":null,"abstract":"<div>Silicon carbide (SiC) is a promising third-generation semiconductor due to its wide bandgap. However, the high Schottky barrier and metal-induced gap states (MIGS) at the metal/SiC interface present significant challenges for device fabrication, leading to high contact resistance and poor current delivery. This study proposes the use of bismuth (Bi), with its semimetallic properties and gap-state saturation effect, as a contact buffer layer to address these issues. We conducted a systematic investigation of the chemical and electronic characteristics of the Pt/Bi/4H-SiC(0001) system, fabricated via molecular beam epitaxy (MBE), using in situ X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). Our findings reveal weak bonding between the Bi buffer layer and the 4H-SiC(0001) surface, resulting in a slight downward band bending effect and the formation of a substantial dipole across the Bi/4H-SiC(0001) interface. Moreover, UPS spectra indicate a reduction in the work function of Pt/Bi/4H-SiC(0001), suggesting the potential for achieving low contact resistance. Notably, the Pt/Bi/4H-SiC(0001) system remains stable when exposed to 1.6×109 Langmuir of oxygen at room temperature, while a bare Bi buffer layer undergoes partial oxidation. These results provide a comprehensive understanding of the Pt/Bi/4H-SiC(0001) interfaces and strategies for improving metal/SiC contacts.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"748 ","pages":"Article 122530"},"PeriodicalIF":1.9,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141313194","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

Competition between silicon, beryllium and phosphorus atoms in the formation of surface chemical compounds on (101¯0) Re 硅、铍和磷原子在 (101¯0) Re 表面化合物形成过程中的竞争

IF 1.9 4区化学

Surface Science Pub Date : 2024-06-04 DOI: 10.1016/j.susc.2024.122523

E.V. Rut'kov, E.Y. Afanas'eva, N.R. Gall

引用次数: 0

Electronic and magnetic properties of Mn-doped and Mn-X (F, Cl, Br, I) co-doped modulated monolayer SnSe2 掺锰和 Mn-X（F、Cl、Br、I）共掺调制单层 SnSe2 的电子和磁特性

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-22 DOI: 10.1016/j.susc.2024.122511

Mengting Ma , Guili Liu , Guoying Zhang

{"title":"Electronic and magnetic properties of Mn-doped and Mn-X (F, Cl, Br, I) co-doped modulated monolayer SnSe2","authors":"Mengting Ma , Guili Liu , Guoying Zhang","doi":"10.1016/j.susc.2024.122511","DOIUrl":"10.1016/j.susc.2024.122511","url":null,"abstract":"<div>The density functional theory is employed for learning the modulation of the electronic structure and magnetic properties of monolayer SnSe2 by an Mn atom and by co-doping an Mn atom with a halogen atom. It is found that intrinsic SnSe2 is nonmagnetic, which is consistent with the properties of semiconductors. Following Mn atom doping, the doped system is magnetic and the magnetic moments are primarily responsible for the Mn atom. After co-doping the Mn atom with halogen atoms, the doped system's total magnetic moments are decreased. The examination of the electronic structure demonstrates that the doping of the Mn atom and the co-doping of the Mn atom with halogen atoms lead to the introduction of impurity energy levels into the doped system, which appear only in the spin-up part and do not cross the Fermi energy level. There is asymmetry between the spin-up and spin-down energy bands and the doped system exhibits magnetic semiconductor properties. The hybridization of the p-orbitals of the halogen atoms and the 3d orbitals of the Mn atom is primarily responsible for the introduction of impurity energy levels in the energy bands of the doped system. In the Mn-doped system, ionic bonds were shaped between Mn and Se. In the co-doped system, strong ionic bonds were shaped between the Mn atom and F, Cl atoms, and covalent bonds were shaped between the Mn atom and Br, I atoms.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"748 ","pages":"Article 122511"},"PeriodicalIF":1.9,"publicationDate":"2024-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141139228","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

Crystal structure and shape selection in the growth of 3D metallic crystallites on layered materials: Fe on MoS2 在层状材料上生长三维金属晶体时的晶体结构和形状选择：MoS2 上的铁

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-22 DOI: 10.1016/j.susc.2024.122522

Dapeng Jing , Yong Han , Marek Kolmer , Michael C. Tringides , James W. Evans

{"title":"Crystal structure and shape selection in the growth of 3D metallic crystallites on layered materials: Fe on MoS2","authors":"Dapeng Jing , Yong Han , Marek Kolmer , Michael C. Tringides , James W. Evans","doi":"10.1016/j.susc.2024.122522","DOIUrl":"10.1016/j.susc.2024.122522","url":null,"abstract":"<div>Nucleation and growth of supported 3D metal clusters or crystallites during deposition on MoS2, or on other weakly-adhering layered materials, can potentially produce diverse growth shapes, and even crystal structures differing from the bulk metal. For Fe deposition on MoS2, SEM and AFM observations reveal three distinct crystallite shapes. By comparison with atomistic structure models incorporating realistic Fe-MoS2 interface structures, we conclude that these are: triangular fcc(111) pyramids with sloped {100} side facets; bcc(110) A-frame tents with sloped {100} side facets; and bcc(110) mesas with vertical {100} and {110} side facets. The following picture is proposed for the competitive formation of clusters and crystallites with different structures: (i) small nanoclusters formed at the onset of deposition exhibit facile fluxional dynamics allowing sampling of different crystal structures and shapes; (ii) sufficient fluxionality implies a Boltzmann distribution of sampled structures, and thus coexistence of different structures follows from the demonstrated similar energies for those structures; (iii) growing clusters reach a threshold size above which the characteristic time scale for restructuring exceeds that for cluster growth. Thereafter, clusters are locked-in to a specific crystal structure and shape as revealed by imaging of larger crystallites. Despite a penalty for fcc(111) over bcc(111) pyramids based on bulk energetics, favorable surface and interface energies makes them preferable for smaller sizes.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"747 ","pages":"Article 122522"},"PeriodicalIF":1.9,"publicationDate":"2024-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141135275","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

Tellurization of Pd(111) revisited: Formation of a TePd2 surface alloy but no PdTe2 monolayer 钯（111）的碲化再探：形成 TePd2 表面合金但没有 PdTe<mml:math xmlns:mml="http://www.w3

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-18 DOI: 10.1016/j.susc.2024.122519

Eric Engel, Alexander Wegerich, Andreas Raabgrund, M. Alexander Schneider

{"title":"Tellurization of Pd(111) revisited: Formation of a TePd2 surface alloy but no PdTe2 monolayer","authors":"Eric Engel, Alexander Wegerich, Andreas Raabgrund, M. Alexander Schneider","doi":"10.1016/j.susc.2024.122519","DOIUrl":"10.1016/j.susc.2024.122519","url":null,"abstract":"<div>In a recent publication [2D Materials, 8, 045033 (2021)], it was reported that the growth of a monolayer PdTe<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> in ultra-high vacuum could be achieved by deposition of tellurium on a palladium (111) crystal surface and subsequent thermal annealing. By means of low-energy electron diffraction intensity (LEED-IV) structural analysis, we show that the obtained <math><mrow><mfenced><mrow><msqrt><mrow><mn>3</mn></mrow></msqrt><mo>×</mo><msqrt><mrow><mn>3</mn></mrow></msqrt></mrow></mfenced><mtext>R30</mtext><mo>°</mo></mrow></math> superstructure is in fact a TePd<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> surface alloy. Attempts to produce a PdTe<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> layer in ultra-high vacuum by increasing the Te content on the surface were not successful.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"748 ","pages":"Article 122519"},"PeriodicalIF":1.9,"publicationDate":"2024-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0039602824000700/pdfft?md5=f004cf4053bd9c7f1b9d296768eca9d4&pid=1-s2.0-S0039602824000700-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141133054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure Cu(100)-(2√2 × √2)R45°-O缺行重构 (MRR) 结构中的相界建模

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-17 DOI: 10.1016/j.susc.2024.122508

Yu Liu, Rui Zhao, Weiwen Meng, Yanmin Zhang, Xuan Wang, Hengshan Qiu

{"title":"Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure","authors":"Yu Liu, Rui Zhao, Weiwen Meng, Yanmin Zhang, Xuan Wang, Hengshan Qiu","doi":"10.1016/j.susc.2024.122508","DOIUrl":"10.1016/j.susc.2024.122508","url":null,"abstract":"<div>Although the structure of Cu(100)-(<math><mrow><mn>2</mn><msqrt><mn>2</mn></msqrt><mrow><mspace></mspace><mo>×</mo><mspace></mspace></mrow><msqrt><mn>2</mn></msqrt></mrow></math>)R45°-O missing row reconstruction (MRR) has been well-established for decades, the detailed structure of its various boundaries remains an untilled area due to the difficulties in obtaining atomically resolved images. Herein, atomic arrangement of the phase boundaries existing in MRR structure was modeled on the basis of scanning tunneling microscopy (STM) investigations. By determining the periodicity and unit structure of MRR in STM images and extending them to boundary region, several types of phase boundaries were identified, resulted respectively from: (1) the mismatch between c(2 × 2)-O patches, (2) the regulation by step edges, and (3) the mismatch between Cu missing rows (MRs). With the modeled structure, it was revealed that the types of the c(2 × 2)-O mismatch induced phase boundaries (OMIPBs) are mainly dominated by the oxygen exposure and in-diffusion barrier. The step edge regulated phase boundaries (SERPBs) are always terminated with Cu-O chain and may represent an intermediate growth stage to larger MRR structure. Comparatively, Cu MRs mismatch is often reconciled by the differently oriented domains between them. As a result, the Cu MRs mismatch induced phase boundaries (CMRMIPBs) are only occasionally observed as Cu-O chains between mismatched Cu MRs that encounter shoulder-to-shoulder. For all studied boundaries, the surrounding MRR domains exhibit obvious orientation preference through inclined packing along the SP direction with the degree closely related with the width of the boundaries.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"747 ","pages":"Article 122508"},"PeriodicalIF":1.9,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141025205","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

Theoretical and experimental study on gas sensing properties of SnO2-graphene sensor for SF6 decomposition products 二氧化锡-石墨烯传感器对 SF6 分解产物气体传感特性的理论与实验研究

IF 1.9 4区化学

Surface Science Pub Date : 2024-05-13 DOI: 10.1016/j.susc.2024.122510

Jiarui Yang , Fan Li , Yanhan Zhu , Yihan Yang , Tingting Wang , Jiangqian Huang , Yingang Gui

{"title":"Theoretical and experimental study on gas sensing properties of SnO2-graphene sensor for SF6 decomposition products","authors":"Jiarui Yang , Fan Li , Yanhan Zhu , Yihan Yang , Tingting Wang , Jiangqian Huang , Yingang Gui","doi":"10.1016/j.susc.2024.122510","DOIUrl":"10.1016/j.susc.2024.122510","url":null,"abstract":"<div>Based on theoretical calculation and experimental detection, SnO2-modified graphene (SnO2-graphene) was proposed as a gas-sensing material for the SF6 characteristic decomposition products (SO2, H2S, SOF2, SO2F2) in SF6-insulated equipment. Based on density functional theory calculations, the most stable modifying structure of single and double SnO2 on the surface of graphene is optimized. The adsorption structure, adsorption energy, and charge transfer of four gas molecules on the surface of SnO2-graphene are calculated and analyzed. Then the total density of states (DOS) and partial density of states (PDOS) of the system before and after gas adsorption were compared and analyzed to explore the interaction mechanism between different gases and SnO2-graphene. In experimental study, graphene was prepared by the modified Hummers oxidation–reduction method in the laboratory. four concentration gradients of SnO2 modified on the surface of graphene, and then specific gas sensing experiments were carried out with 10, 25, 50, 100 ppm of the SF6 characteristic decomposition products. The gap between simulation and experiment is compared and analyzed, which lays a theoretical and experimental foundation for the development of new specific sensors.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"747 ","pages":"Article 122510"},"PeriodicalIF":1.9,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141060931","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