Surface Science最新文献

DFT study of transition metal-doped HfS2 monolayers for detection of thermal runaway gases in lithium-ion batteries 掺杂过渡金属的HfS2单分子膜检测锂离子电池热失控气体的DFT研究

IF 1.8 4区化学

Surface Science Pub Date : 2025-09-11 DOI: 10.1016/j.susc.2025.122852

Tianyan Jiang, Zhineng Zhou, Feifan Wu, Yuxin Liu, Shiqi Li, Shaolan Lei, Maoqiang Bi

{"title":"DFT study of transition metal-doped HfS2 monolayers for detection of thermal runaway gases in lithium-ion batteries","authors":"Tianyan Jiang, Zhineng Zhou, Feifan Wu, Yuxin Liu, Shiqi Li, Shaolan Lei, Maoqiang Bi","doi":"10.1016/j.susc.2025.122852","DOIUrl":"10.1016/j.susc.2025.122852","url":null,"abstract":"<div><div>Real-time monitoring of characteristic gases (CO, CO<sub>2</sub>, and C<sub>2</sub>H<sub>2</sub>) released during thermal runaway of lithium-ion batteries is crucial for battery safety. In this paper, the adsorption performance and gas-sensing mechanism of transition metal (Ag, Cu, Pt)-doped HfS<sub>2</sub> monolayers for thermal runaway characteristic gases are systematically investigated based on density functional theory. By analyzing the parameters of adsorption energy, charge transfer, density of states and energy band structure, it is found that Cu-HfS<sub>2</sub> exhibits optimal adsorption performance for CO with significant charge transfer. In addition, Ag-HfS<sub>2</sub> and Pt-HfS<sub>2</sub> also show strong chemisorption properties for CO and C<sub>2</sub>H<sub>2</sub>. The selective detection and rapid desorption of gases can be realized by modulating the working temperature. The results show that metal doping significantly improves the gas-sensing performance of HfS<sub>2</sub>, which provides a theoretical basis for the development of highly sensitive and selective lithium-ion battery thermal runaway gas sensors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"763 ","pages":"Article 122852"},"PeriodicalIF":1.8,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047181","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

Flexible contact and friction of suspended h-BN dominated by adhesion 悬浮h-BN的柔性接触和摩擦以粘附为主

IF 1.8 4区化学

Surface Science Pub Date : 2025-09-04 DOI: 10.1016/j.susc.2025.122842

Xing‘an Cao , Xiushuo Zhang , Peipei Xu

{"title":"Flexible contact and friction of suspended h-BN dominated by adhesion","authors":"Xing‘an Cao , Xiushuo Zhang , Peipei Xu","doi":"10.1016/j.susc.2025.122842","DOIUrl":"10.1016/j.susc.2025.122842","url":null,"abstract":"<div><div>Hexagonal boron nitride (h-BN), known for its exceptional stability as a solid lubricant, holds great promise for applications in nano/micro electromechanical systems (N/MEMS). The friction-contact force curve of suspended h-BN exhibited an anomalous plateau near zero applied load, during which the friction coefficient reached its minimum. Upon applying an electric field, the friction coefficient at this plateau can become negative. As the applied load decreased to a level apporaching the magnitude of adhesion force, the influence of normal load on the contact geometry diminished, while the effect of adhesion became more pronounced, thereby slowing the rate of friction reduction. The transition from contact force to adhesive force as the dominant factor in maintaining contact area is referred to as flexible contact. By analyzing the periodic characteristics of the atomic-scale friction curves, the mechanism by which adhesion drives the transition from rigid to flexible contact—and its contribution to nanofriction is revealed. The ability to tune adhesion, particularly through electrostatic interaction, offers valuable insights into controlling frictional energy dissipation in N/MEMS system.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"763 ","pages":"Article 122842"},"PeriodicalIF":1.8,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145027531","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

A first principles study on the adsorbate-adsorbate interactions on the CdTe(111) surface with Cd, Te, Zn, and Se adatoms CdTe（111）表面吸附物与Cd、Te、Zn和Se原子相互作用的第一性原理研究

IF 1.8 4区化学

Surface Science Pub Date : 2025-08-28 DOI: 10.1016/j.susc.2025.122841

Nicholas A. Szaro, Megan Hoover, Jonathon N. Baker

{"title":"A first principles study on the adsorbate-adsorbate interactions on the CdTe(111) surface with Cd, Te, Zn, and Se adatoms","authors":"Nicholas A. Szaro, Megan Hoover, Jonathon N. Baker","doi":"10.1016/j.susc.2025.122841","DOIUrl":"10.1016/j.susc.2025.122841","url":null,"abstract":"<div><div>The study of adsorbate-adsorbate interactions is essential to understanding early crystal growth dynamics. We employ planewave density functional theory to study the binary adatom pair interactions between Cd-Cd, Te-Te, Zn-Zn, Se-Se, Cd-Te, Cd-Se, Cd-Zn, Te-Se, Te-Zn, and Se-Zn adatom pairs on two CdTe(111) surfaces. An analysis of the interaction energies between binary adatom pairs suggests repulsive interactions are common regardless of the relative distance between adatoms. For the CdTe(111)<em>A</em> surface, attractive interactions occur between neighboring chalcogen (i.e., Te and Se) and Group 12 (i.e., Cd and Zn) adatom pairs. For the CdTe(111)<em>B</em> surface, attractive interactions occur between neighboring Group 12 adatoms forming a surface dimer configuration. Furthermore, the formation energy of an adatom pair is decomposed in terms of the electronic, elastic, and adatom binding contributions. For smaller interatomic distances between the adatoms, the formation energy is primarily a function of the electronic interactions, with null contributions from the elastic and adatom binding interactions for Group 12-containing pairs. Because of the less favorable electronic interactions for larger interatomic distances between the adatoms, the formation energies are typically more positive. Lastly, neighboring adatoms significantly increase the barriers of migration on the CdTe(111)<em>A</em> surface relative to unary adatoms for the top-to-fcc and fcc-to-fcc sites, while the migration barriers on the CdTe(111)<em>B</em> surface only increases for the fcc-to-fcc migration of chalcogen species. From this analysis, we illustrate the role of adatom interactions during the early stages of the surface nucleation processes on CdTe(111) thin films.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"763 ","pages":"Article 122841"},"PeriodicalIF":1.8,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145005397","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

HfOX monolayers (X = S, Se, Te): Atomically thin semiconductors with tailored band gaps and broadband optical response HfOX单层（X = S, Se, Te）：具有定制带隙和宽带光学响应的原子薄半导体

IF 1.8 4区化学

Surface Science Pub Date : 2025-08-28 DOI: 10.1016/j.susc.2025.122830

Mohamed Barhoumi , Koussai Lazaar , Wissem Dimassi , Moncef Said

{"title":"HfOX monolayers (X = S, Se, Te): Atomically thin semiconductors with tailored band gaps and broadband optical response","authors":"Mohamed Barhoumi , Koussai Lazaar , Wissem Dimassi , Moncef Said","doi":"10.1016/j.susc.2025.122830","DOIUrl":"10.1016/j.susc.2025.122830","url":null,"abstract":"<div><div>Two-dimensional (2D) mixed-anion materials, particularly oxy-chalcogenides, offer a rich platform for tailoring electronic and optical properties through compositional engineering. In this work, we present a comprehensive first-principles investigation of hafnium-based oxy-chalcogenide monolayers (HfOX, X = S, Se, Te) using density functional theory (DFT) with generalized gradient approximation (GGA) and hybrid BLYP functionals. Structural optimizations reveal that all three monolayers adopt tetragonal lattices with a systematically increasing bond length and lattice parameters from S to Te, reflecting the chalcogen-dependent steric effects. Phonon dispersion calculations confirm their dynamic stability, while electronic structure analysis shows that HfOS and HfOSe are direct band gap semiconductors (1.08 eV and 0.97 eV, respectively), whereas HfOTe exhibits an indirect gap (0.65 eV). Charge density and electrostatic potential analyses highlight the polar covalent bonding nature and asymmetric charge distribution, which are crucial for piezoelectric and dielectric applications. Optical property calculations demonstrate strong broadband absorption across the ultraviolet to near-infrared spectrum (0.6–30 eV), with tunable peaks and high absorption coefficients (<span><math><mrow><mo>></mo><mn>7</mn><mo>.</mo><mn>3</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>5</mn></mrow></msup></mrow></math></span> cm<sup>−1</sup>). Notably, HfOTe extends absorption into the infrared, while HfOS shows dominant UV activity. The refractive index and optical conductivity further reveal chalcogen-dependent trends, with static dielectric constants increasing from 1.82 (HfOS) to 2.24 (HfOTe). Our results establish HfOX monolayers as a promising class of 2D semiconductors with layer-dependent band gaps, anisotropic optical responses, and potential applications in flexible optoelectronics, photovoltaics, and nanoscale dielectric devices.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122830"},"PeriodicalIF":1.8,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144922376","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

Ultrathin epitaxial aluminum oxide film on 4H-SiC(0001) surface 4H-SiC（0001）表面超薄外延氧化铝膜

IF 1.8 4区化学

Surface Science Pub Date : 2025-08-23 DOI: 10.1016/j.susc.2025.122834

Anton Visikovskiy , Shotaro Oie , Takushi Iimori , Tetsuroh Shirasawa , Fumio Komori , Satoru Tanaka

{"title":"Ultrathin epitaxial aluminum oxide film on 4H-SiC(0001) surface","authors":"Anton Visikovskiy , Shotaro Oie , Takushi Iimori , Tetsuroh Shirasawa , Fumio Komori , Satoru Tanaka","doi":"10.1016/j.susc.2025.122834","DOIUrl":"10.1016/j.susc.2025.122834","url":null,"abstract":"<div><div>The oxide/SiC interface is important for devices based on SiC. The major concern for application is electron scattering due to the large amount of interface defects. Here we report an epitaxially grown ultrathin aluminum oxide film on 4H-SiC(0001) by co-annealing an Al<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> ceramic plate and a 4H-SiC(0001) substrate in hydrogen atmosphere. The result is (<span><math><mrow><mn>3</mn><msqrt><mrow><mn>3</mn></mrow></msqrt><mo>×</mo><mn>3</mn><msqrt><mrow><mn>3</mn></mrow></msqrt></mrow></math></span>)R<span><math><mrow><mn>30</mn><mo>°</mo></mrow></math></span> surface capping structure, which remains stable after exposure to air. This ultrathin oxide exhibits a band gap of <span><math><mrow><mo>∼</mo><mn>6</mn><mspace></mspace><mi>eV</mi></mrow></math></span>. The structural information inferred from X-ray photoemission spectroscopy and x-ray crystal truncation rod scattering suggests that there are almost no dangling bonds in the film and at the interface.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122834"},"PeriodicalIF":1.8,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144912833","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 sensing properties of Pdn (n=1- 4) doped Janus WSSe for characteristic gases (CO, CO2, CH4, C2H4) in power transformer: A DFT study Pdn （n=1- 4）掺杂Janus WSSe对电力变压器中特征气体（CO, CO2, CH4, C2H4）的吸附和传感性能：DFT研究

IF 1.8 4区化学

Surface Science Pub Date : 2025-08-22 DOI: 10.1016/j.susc.2025.122840

Tianyan Jiang, Shiqi Li, Chenmeng Liu, Hao Wu, Haibing He, Shaolan Lei, Maoqiang Bi

{"title":"Adsorption and sensing properties of Pdn (n=1- 4) doped Janus WSSe for characteristic gases (CO, CO2, CH4, C2H4) in power transformer: A DFT study","authors":"Tianyan Jiang, Shiqi Li, Chenmeng Liu, Hao Wu, Haibing He, Shaolan Lei, Maoqiang Bi","doi":"10.1016/j.susc.2025.122840","DOIUrl":"10.1016/j.susc.2025.122840","url":null,"abstract":"<div><div>Power transformers are critical devices, and their dissolved gases can indicate early faults. Based on density functional theory (DFT), this study explores Janus WSSe monolayers doped with Pd<sub>n</sub> (n=1- 4) for detecting Characteristic gases (CO, CO<sub>2</sub>, C<sub>2</sub>H<sub>4</sub>, CH<sub>4</sub>). Leveraging the intrinsic asymmetry of WSSe, stability analyses indicate superior doping stability on the S side.The gas sensing properties of Pd<sub>n</sub> (n=1- 4)- WSSe were elucidated through analysis of adsorption energy, band structure, recovery time, and work function. The results show that the conductivity of WSSe doped with Pd<sub>n</sub> (n=1- 4) clusters increases significantly, and the adsorption energy of CO, CO<sub>2</sub> and C<sub>2</sub>H<sub>4</sub> on Pd<sub>3</sub>-WSSe reaches the maximum, while CH<sub>4</sub> adsorption remains weak. Additionally, the doped systems show favorable recovery times for CO, CO<sub>2</sub> and C<sub>2</sub>H<sub>4</sub>, while the recovery time of CH<sub>4</sub> is relatively short. This study provides a solid theoretical support for the application of Janus WSSe in fault gas detection of power transformers.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122840"},"PeriodicalIF":1.8,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144896015","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

Comparative theoretical study of Al- and Ga-doped T-graphene for enhanced NO sensing Al和ga掺杂t -石墨烯增强NO传感的比较理论研究

IF 1.8 4区化学

Surface Science Pub Date : 2025-08-20 DOI: 10.1016/j.susc.2025.122838

Narinderjit Singh Sawaran Singh , Abdulrahman T. Ahmed , Farzona Alimova , Elangovan Muniyandy , Ahmed Kareem Obaid Aldulaimi , Anmar Ghanim Taki , Rafid Jihad Albadr , Waam Mohammed Taher , Mariem Alwan , Hiba Mushtaq , Mohammed Akbar

{"title":"Comparative theoretical study of Al- and Ga-doped T-graphene for enhanced NO sensing","authors":"Narinderjit Singh Sawaran Singh , Abdulrahman T. Ahmed , Farzona Alimova , Elangovan Muniyandy , Ahmed Kareem Obaid Aldulaimi , Anmar Ghanim Taki , Rafid Jihad Albadr , Waam Mohammed Taher , Mariem Alwan , Hiba Mushtaq , Mohammed Akbar","doi":"10.1016/j.susc.2025.122838","DOIUrl":"10.1016/j.susc.2025.122838","url":null,"abstract":"<div><div>The development of high-performance toxic gas sensors is critical for environmental monitoring and human health protection. In this study, we present a theoretical investigation into the efficacy of pristine and Al/Ga-doped T-graphene monolayers for nitric oxide (NO) detection. First-principles calculations reveal that pristine T-graphene exhibits limited reactivity and sensitivity toward NO, making it unsuitable for sensing applications. In contrast, Al- and Ga-doped T-graphene demonstrate markedly enhanced NO adsorption, with significantly higher binding energies and substantial electronic property modulations upon gas adsorption. Notably, Ga-doped T-graphene exhibits a strong adsorption energy of –19.20 kcal/mol and a negative Gibbs free energy (–8.39 kcal/mol), confirming spontaneous NO capture with a chemisorption nature. Furthermore, the ultra-fast recovery time (0.01 s) suggests excellent reversibility, positioning Ga-doped T-graphene as a highly promising candidate for practical NO sensing. These findings underscore the potential of doped T-graphene as an efficient, sensitive, and reusable material for next-generation gas sensors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122838"},"PeriodicalIF":1.8,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144907554","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

Effects of non-monochromaticity in laboratory XPS: Representative example of pyrimidine 非单色性对实验室XPS的影响：以嘧啶为例

IF 1.8 4区化学

Surface Science Pub Date : 2025-08-15 DOI: 10.1016/j.susc.2025.122839

Paul S. Bagus , Connie J. Nelin , Michel Sassi , Daniel Baranowski , Tom Autrey , Zdenek Dohnálek , Zbynek Novotny , C. Richard Brundle

引用次数: 0

First-principles study on the mechanical properties and strain- and electric field-tunable electronic and optoelectronic behavior of MoA2 (A = Se, Te) monolayers MoA2 （A = Se, Te）单层材料力学性能及应变和电场可调谐电子和光电子行为的第一性原理研究

IF 1.8 4区化学

Surface Science Pub Date : 2025-08-15 DOI: 10.1016/j.susc.2025.122831

Dinh The Hung , Nguyen Hoang Linh , Tran The Quang , Do Van Truong

引用次数: 0

Physical processes in coadsorption of oxygen and carbon on the W(100) surface: influence of atomic carbon dissolved in the bulk 氧和碳在W（100）表面共吸附的物理过程：溶解在体中的原子碳的影响