Surface Science最新文献

{"title":"Effect of biaxial tensile strain on the photovoltaic properties of O-doped monolayer SnSe2: a first-principles study","authors":"Xinning Li,&nbsp;Lu Yang,&nbsp;Hangqing Wu,&nbsp;Liqun Wu,&nbsp;Ruiyuan Li","doi":"10.1016/j.susc.2025.122829","DOIUrl":"10.1016/j.susc.2025.122829","url":null,"abstract":"<div><div>In this study, we investigate the synergistic modulation mechanism of non-metallic element O doping and biaxial tensile strain on the electronic structure and optical properties of monolayer SnSe₂ materials based on DFT. In particular, oxygen doping can transform SnSe₂ from an indirect bandgap to a direct bandgap, thus improving its photoelectric conversion efficiency. After applying biaxial tensile strains (2 %-8 %), the bandgap of the O-doped system shows a nonlinear change, which increases to 0.458 eV at 4 % strain and maintains semiconducting properties. In terms of optical properties, O- doped with strain regime significantly improves static dielectric constant (up to 4.03 at 8 % strain) and the light absorption efficiency, and the reflectance in the UV region decrease to 0.13, indicating a significant enhancement of the photovoltaic conversion performance. It has been shown that the 2D Materials semiconductor SnSe₂ can significantly improve the carrier mobility and light absorption efficiency of the material in the doping and stretching regime, which lays the foundation for the development of high-efficiency optoelectronic devices.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122829"},"PeriodicalIF":1.8,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144886515","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}

{"title":"Tunable electronic structures of two-dimensional ZnO bilayers with different stacking","authors":"Hongduo Hu ,&nbsp;Zhihua Xiong ,&nbsp;Juanli Zhao ,&nbsp;Lanli Chen","doi":"10.1016/j.susc.2025.122833","DOIUrl":"10.1016/j.susc.2025.122833","url":null,"abstract":"<div><div>Two-dimensional ZnO materials have recently attracted widespread research attention for their promising properties, chemical stability, and mechanical strength. These special properties make them not only imply a scientific interest but also indicate great technological applications in optoelectronics, photonics, and sensors. Herein, based on the first-principles calculations with the HSE06 potential, the atomic structures and electronic properties of ZnO bilayer with different stacking are investigated. The results demonstrate that AB-stacking is the most energetically favorable configuration among all those considered. The AB-stacking is mechanically and dynamically stable. The calculated band gap is 2.88 eV using the HSE06 potential and 1.45 eV using the PBE potential. Moreover, we found that it is possible to modulate the energy bandgap both by the type of bilayer stacking and by the effect of the biaxial strain and interfacial distance. The ability to tune the energy bandgap in ZnO bilayers by adjusting their geometric configuration or applying an external strain or changing the interfacial distance could inspire new applications in various technological fields.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122833"},"PeriodicalIF":1.8,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144858517","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}

{"title":"A DFT study on the electrocatalytic water splitting performance of heterostructure Bi2S3/Ni3S2","authors":"Dan Yi ,&nbsp;Xiao Chen ,&nbsp;Wanfei Cai ,&nbsp;Laicai Li","doi":"10.1016/j.susc.2025.122832","DOIUrl":"10.1016/j.susc.2025.122832","url":null,"abstract":"<div><div>The global environmental pollution issue is becoming increasingly severe, making the design of efficient and cost-effective bifunctional electrocatalysts an important and highly valuable area of research. This paper investigates the electrocatalytic performance of the Bi₂S₃/Ni₃S₂ heterostructure for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) using density functional theory (DFT). The catalytic performance for HER is evaluated by the change in Gibbs free energy of hydrogen atom adsorption on the catalyst surface (|∆G* H|), while the overpotential (η) is used to assess the catalytic performance for OER. The calculations reveal that the Bi₂S₃/Ni₃S₂ heterostructure exhibits a low overpotential of -0.098/0.85 V, outperforming the electrocatalytic performance of Ni₃S₂, making it a promising bifunctional electrocatalyst. By analyzing its electronic structure and charge transfer behavior, it is demonstrated that the enhanced catalytic performance is primarily attributed to the Bi₂S₃/Ni₃S₂ heterostructure, which contributes to high conductivity, a high density of states near the valence band maximum, and more stable H₂O adsorption. Furthermore, the effect of impurity atoms on the catalytic performance of Bi₂S₃/Ni₃S₂ is examined. The results indicate that doping Co into Ni₃S₂ enhances the electrocatalytic performance of the Bi₂S₃/Ni₃S₂ heterostructure.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122832"},"PeriodicalIF":1.8,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144886514","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}

{"title":"Temperature-dependent optical transmittance and gas sensing mechanism of MnSnO3 nanocrystalline thin-films through the nebulizer spray pyrolysis (NSP) technique","authors":"P. Usha ,&nbsp;Somoju Ramesh ,&nbsp;G. Srinivas ,&nbsp;P. Jayamurugan ,&nbsp;R. Mariappan","doi":"10.1016/j.susc.2025.122828","DOIUrl":"10.1016/j.susc.2025.122828","url":null,"abstract":"<div><div>In this work, nanocrystalline MnSnO₃ thin films were successfully synthesized using the nebulizer spray pyrolysis technique at substrate temperatures ranging from 300 °C to 600 °C. X-ray diffraction (XRD) analysis confirmed the polycrystalline rhombohedral structure, with crystallite size increasing from <strong>25 nm at 300 °C to 42 nm at 600 °C</strong>. Scanning electron microscopy (SEM) revealed spherical grains at lower temperatures transitioning to larger, plate-like grains (∼110 nm) at 600 °C due to thermally activated grain growth. Energy-dispersive X-ray spectroscopy (EDAX) confirmed the elemental composition, and HRTEM-SAED analysis validated high crystalline quality. Optical studies showed that transmittance increased with temperature, and the optical band gap widened from <strong>2.03 eV to 2.50 eV</strong>. Gas sensing experiments demonstrated that the films exhibited a maximum sensitivity of <strong>6.7 at 250 ppm ammonia concentration,</strong> with impedance spectra indicating significant changes in electrical behavior upon gas exposure. These results highlight the potential of MnSnO₃ thin films for use in high-performance, cost-effective ammonia gas sensors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122828"},"PeriodicalIF":1.8,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144907556","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}

{"title":"Adsorption of CO2 on N-doped carbon materials: the effect of the subsurface layer","authors":"Kirill A. Dmitruk ,&nbsp;Ignat A. Podolyako ,&nbsp;Dmitry A. Shlyapin ,&nbsp;Aleksandr A. Shubin ,&nbsp;Olga V. Netskina","doi":"10.1016/j.susc.2025.122819","DOIUrl":"10.1016/j.susc.2025.122819","url":null,"abstract":"<div><div>In this work, density functional theory (DFT) was employed to study CO₂ adsorption on graphite sheets with different types of nitrogen-containing adsorption sites: graphitic-N, pyrrolic-N, pyridinic-N. A periodic graphite model consisting of two layers was used in this study, and many-body dispersion (MBD) corrections were utilized to accurately account for the interactions between the graphite layers and the CO₂ molecule. For the first time, the effect of the subsurface graphite layer on the CO₂ adsorption properties of nitrogen-doped carbon materials was investigated. It was shown that the substitution of carbon atoms with nitrogen results in a redistribution of the electron density between the surface and the subsurface layer, especially in the presence of a carbon vacancy. The electron density redistribution on the graphite surface has a significant impact on CO₂ adsorption energy, the distance between the surface and the adsorbate molecule, and the geometry of CO₂ during its interaction with the graphite layer. CO₂ adsorption energy was found to increase in comparison to that on pristine graphite in the case of carbon materials containing one graphitic-N site or pyridinic-N sites with a varying (1–3) number of nitrogen atoms, allowing the regulation of adsorption properties.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122819"},"PeriodicalIF":1.8,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144810550","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}

{"title":"Cohesion strength and fracture toughness of V-Mo2C interfaces from first principles calculation","authors":"L.C. Liu ,&nbsp;J.T. Zheng ,&nbsp;Z.Y. Xu ,&nbsp;S.F. Zhou","doi":"10.1016/j.susc.2025.122818","DOIUrl":"10.1016/j.susc.2025.122818","url":null,"abstract":"<div><div>First principles calculations demonstrate that interface orientation critically governs cohesion properties in V-Mo₂C interfaces systems. Specifically, incorporating Mo₂C(100) or (111) onto V(110) enhances cohesive strength and fracture toughness, whereas Mo₂C(100) on V(100) reduces these properties. In addition, the V-Mo₂C interfaces formed by epitaxial Mo₂C growth on V substrates show superior cohesion compared to V on Mo₂C interfaces. The interface orientation critically determines interface properties of V-Mo₂C. These finding align with reported experimental observations in the literature, providing mechanistic insights into cohesion properties and fracture toughness of V-Mo₂C interfaces.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122818"},"PeriodicalIF":1.8,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144865977","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}

{"title":"The influence of alkali and alkaline earth substitution on the reduction of Fe2O3[001] by H2 – a DFT study","authors":"Saeid Khesali Azadi ,&nbsp;Matti Alatalo ,&nbsp;Marko Huttula ,&nbsp;Timo Fabritius ,&nbsp;Samuli Urpelainen","doi":"10.1016/j.susc.2025.122816","DOIUrl":"10.1016/j.susc.2025.122816","url":null,"abstract":"<div><div>The reactivity of Fe₂O₃ oxygen carriers (OCs) in the presence of alkali and alkaline earth metal substitutions was investigated using density functional theory (DFT) to enhance their reduction behavior. Our calculations reveal that these substitutions preferentially occupy surface sites on Fe₂O₃[001], rather than the bulk. Compared to alkaline earth metals, the surface oxygen vacancy formation energy (E_vac), a measure of reducibility, is substantially lower near alkali substitutions, indicating more oxygen release. Additionally, we investigated H₂ oxidation and adsorption on pure and Na-substituted Fe₂O₃[001] surfaces that have an oxygen vacancy. Adsorption energies demonstrate that H₂ preferentially dissociates on O top and hollow sites rather than on Fe-related sites. The oxidation of H₂ is both thermodynamically and kinetically more advantageous on O sites, resulting in the production of H₂O via either direct adsorption or H atom migration pathways. Conversely, Fe sites demonstrate elevated steric hindrances and reduced reactivity. Finally, oxygen migration from the bulk to the surface was identified as a mechanism driven by high temperatures, which may influence oxygen availability during cycling. These findings offer essential understanding of the impact of substitutions on the redox behavior of Fe₂O₃ OCs, relevant to applications in chemical looping and sustainable hydrogen consumption.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122816"},"PeriodicalIF":1.8,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144781477","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}

{"title":"Theoretical investigation of transition metal-doped CrSe₂ monolayer as a high-performance gas sensor for CO, SO₂, NO, and NO₂ detection","authors":"Liujie Yang ,&nbsp;Xiaolei Li ,&nbsp;Tiantian Xu ,&nbsp;Jiahao Yang ,&nbsp;Tengfei Wang","doi":"10.1016/j.susc.2025.122814","DOIUrl":"10.1016/j.susc.2025.122814","url":null,"abstract":"<div><div>This study investigates the adsorption and sensing properties of H-CrSe₂ monolayers doped with gold (Au) and silver (Ag) for detecting four toxic gases. First-principles calculations were performed to analyze the formation energy, structural changes, charge transfer, and density of states before and after gas adsorption. Meanwhile, molecular dynamics simulations at 300 K confirmed the stability of Ag/Au-CrSe₂ materials at room temperature. The results show that the adsorption energies of Ag/Au-CrSe₂ for these four gases range between 0.5 eV and 1.2 eV, indicating that the doping of Ag and Au atoms enhances the material's performance while preventing excessive adsorption that could lead to prolonged recovery times. Additionally, under 2 % biaxial tensile strain, the recovery times of Ag/Au-CrSe₂ for these four gases were significantly reduced to below 2 seconds. This study supports the application of H-CrSe₂ materials as gas sensors in environmental monitoring and industrial emission control.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122814"},"PeriodicalIF":1.8,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144766971","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}

{"title":"Adsorption and gas-sensitive properties of TM (Rh, Pd, Pt) modified Ti3C2F2 for SO2, NO2 and NH3 gas molecules: A DFT study","authors":"Lin Lin,&nbsp;Lingna Xu,&nbsp;Yingang Gui","doi":"10.1016/j.susc.2025.122815","DOIUrl":"10.1016/j.susc.2025.122815","url":null,"abstract":"<div><div>In the present investigation, the adsorption and gas-sensitive properties of industrial toxic gases (SO₂, NO₂ and NH₃) on transition metal (Rh, Pd, Pt) modified Ti₃C₂F₂ monolayer was explored using density functional theory calculations. To gain insights into the change of adsorption and gas-sensitive properties of Ti₃C₂F₂ monolayer modified with metal atoms, the structures of metal modification and gas adsorption on Ti₃C₂F₂, charge transfer, adsorption energy, band structure, state density and molecular orbitals were analyzed. It is found that transition metal atoms' modification on the substrate improves the conductivity of Ti₃C₂F₂ monolayer. Moreover, the optimal structures for the modification of Ti₃C₂F₂ with Rh, Pd and Pt have been identified, with the binding energies of -2.614 eV, -0.819 eV and -1.411 eV guaranteeing the stability of the three structures during the adsorption process. The adsorption capacity of the original Ti₃C₂F₂ for SO₂, NO₂ and NH₃ is weak physical adsorption with adsorption energies in the range of -0.2 eV to -0.4 eV. Compared with the original Ti₃C₂F₂, the adsorption efficiency of Rh-Ti₃C₂F₂, Pd-Ti₃C₂F₂ and Pt-Ti₃C₂F₂ for SO₂, NO₂ and NH₃ is significantly improved: the adsorption energies of Rh-Ti₃C₂F₂ for the three gases are -1.2 eV to -1.6 eV, Pd-Ti₃C₂F₂ are -1.6 eV to -1.8 eV, and Pt-Ti₃C₂F₂ are -1.1 eV to -2.2 eV, all reaching the level of chemical adsorption. In addition, the Pd-Ti₃C₂F₂ monolayer exhibits high stability, and its structure remains unchanged after the adsorption of gases. Moreover, the analysis of the density of states indicates that Rh-Ti₃C₂F₂ exhibits the most pronounced interaction with NH₃ and the least significant interaction with NO₂, whereas both Pd-Ti₃C₂F₂ and Pt-Ti₃C₂F₂ display the greatest interaction with NO₂ and the weakest with NH₃. Investigations into molecular orbitals suggest that Rh-Ti₃C₂F₂'s electrical conductivity when exposed to gas molecules is as follows: NH₃ &gt; SO₂ &gt; NO₂, and the <em>E</em>_g(variation) values of the three gases are 2.96 %, 2.70 % and 2.16 % respectively. For Pd-Ti₃C₂F₂, the conductivity influenced by gases is NO₂ &gt; NH₃ = SO₂ with the <em>E</em>_g(variation) values are 82.83 %, 1.26 % and 1.26 % respectively. Meanwhile, Pt-Ti<sub>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122815"},"PeriodicalIF":1.8,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144766970","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}

{"title":"Interfacial effect on the formation and properties of stable glasses","authors":"Weiduo Wang","doi":"10.1016/j.susc.2025.122813","DOIUrl":"10.1016/j.susc.2025.122813","url":null,"abstract":"<div><div>An in-depth understanding of the relationship between the structure and properties of physical vapor deposited (PVD) glass films is crucial for their applications at the nanoscale within industrial contexts. This study employs a coarse-grained simulation methodology to model PVD films composed of N,N-bis(3-methylphenyl)-N,N'-diphenylbenzidine (TPD) molecules with varying thicknesses. The findings indicate that, in contrast to liquid-quenched glasses (LQG), PVD glasses exhibit a higher elastic modulus and a lower loss modulus in the bulk, corroborating previous research that highlights enhanced mechanical stability. This work also shows that a region adjacent to the substrate of the PVD films has an exceptionally elevated elastic modulus that is correlated with changes in loss modulus, molecular orientation, and out-of-plane mobility. This phenomenon may be attributed to the surface-substrate effect resulting from the PVD process, and this effect may facilitate incoming molecule to a deeper energy state, resulting in a remarkable thermal and mechanical stability of ultrathin films.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122813"},"PeriodicalIF":2.1,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714192","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}