Journal of Physics and Chemistry of Solids最新文献

{"title":"Elucidation of electronic structure and thermoelectric properties of I–III–IV class half Heusler compounds with eight valence electron count","authors":"Prakash Khatri ,&nbsp;Saran Lamichhane ,&nbsp;Narayan Prasad Adhikari","doi":"10.1016/j.jpcs.2025.113132","DOIUrl":"10.1016/j.jpcs.2025.113132","url":null,"abstract":"<div><div>This paper presents the stability, electronic structure, electron and phonon transport properties of I–III–IV class half Heusler compounds RbXZ (X = Sc, Y; Z = Si, Ge, Pb) with an octet valence electron count using first-principles calculations and semiclassical Boltzmann transport theory. We predicted the lowest-energy structure and then checked phonon stability. Only RbYPb shows dynamical stability, while the rest five compounds are dynamically unstable. AIMD simulations indicate that RbYPb exhibits thermal stability at 800 K. The predicted stable compound has a direct narrow band gap of 0.11 eV at point X of Brillouin zone, using GGA with spin orbit coupling. The elastic constants and mechanical parameters confirm that RbYPb is mechanically stable, ductile, anisotropic, and has low rigidity. The compound shows a very low value of lattice thermal conductivity (<span><math><msub><mrow><mi>κ</mi></mrow><mrow><mi>l</mi></mrow></msub></math></span>) even at 300 K. The thermoelectric parameters of RbYPb, including the Seebeck coefficient (<span><math><mi>S</mi></math></span>), electrical conductivity (<span><math><mi>σ</mi></math></span>), electronic thermal conductivity (<span><math><msub><mrow><mi>κ</mi></mrow><mrow><mi>e</mi><mi>l</mi></mrow></msub></math></span>), and power factor (<span><math><mrow><mi>P</mi><mi>F</mi></mrow></math></span>) under CRTA, are calculated, and discussed in detail. The maximum <span><math><mrow><mi>P</mi><mi>F</mi></mrow></math></span> of 110.47 <span><math><mi>μ</mi></math></span>Wcm<span><math><msup><mrow></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span>K<span><math><msup><mrow></mrow><mrow><mo>−</mo><mn>2</mn></mrow></msup></math></span> is achieved at 800 K with the doping concentration of 2.93 × 10<span><math><msup><mrow></mrow><mrow><mn>21</mn></mrow></msup></math></span>cm<span><math><msup><mrow></mrow><mrow><mo>−</mo><mn>3</mn></mrow></msup></math></span> for n-type carriers. The n-type RbYPb shows a higher zT <span><math><mo>&gt;</mo></math></span> 1 compared to the p-type carriers across all considered temperatures.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113132"},"PeriodicalIF":4.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057230","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Band gap engineering of Mg-based germanate and stannate oxides for sustainable photocatalysis","authors":"Wahidullah Khan ,&nbsp;Rania Charif ,&nbsp;M. Kashif Masood ,&nbsp;Asif Jamil ,&nbsp;Hanen Karamti","doi":"10.1016/j.jpcs.2025.113176","DOIUrl":"10.1016/j.jpcs.2025.113176","url":null,"abstract":"<div><div>Humanitys massive usage of nonrenewable energy resources to meet its energy needs produces serious environmental problems. Photocatalysis process is regarded as one of the most promising alternatives for clean and sustainable future energy due to its cleanliness, inexhaustibility, efficiency, and cost-effectiveness. Perovskite oxide photocatalyst materials have received special attention due to their extraordinary features, including flexibility in chemical composition, bandgap, oxidation, and valence states. Emphasizing that this is the first comprehensive DFT study of MgGeO₃ and MgSnO₃ perovskite oxides specifically investigating the synergistic effect of high applied stress on their multi-physical properties (structural, mechanical, optoelectronic, and photocatalytic) for band gap engineering in the visible light spectrum and water splitting applications. Highlighting the discovery of their indirect bandgap tunability under pressure within the visible range, and their remarkable charge carrier separation efficiency (as evidenced by effective masses and band edge positions) as key novel findings. Stressing the predicted thermodynamic and mechanical stability under these conditions, making them promising candidates for experimental synthesis.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113176"},"PeriodicalIF":4.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Numerical simulation and optimization of all-inorganic P-type heterojunction CsPbIBr2/CsGeI3 perovskite solar cells","authors":"Yuxing Gao ,&nbsp;Yanhua Zhang ,&nbsp;Zhuoxin Dong ,&nbsp;Wenjing Gao ,&nbsp;Wenjie Zhang ,&nbsp;Nan Zhao ,&nbsp;Bo Liu ,&nbsp;Min Li ,&nbsp;Cheng Peng ,&nbsp;Jiang Wu","doi":"10.1016/j.jpcs.2025.113177","DOIUrl":"10.1016/j.jpcs.2025.113177","url":null,"abstract":"<div><div>The development of perovskite solar cells (PSCs) for practical applications remains constrained by challenges in efficiency and stability. To address these limitations, a novel P-type heterojunction PSC was designed and optimized using SCAPS-1D. This fully inorganic device, which omits a hole transport layer, exhibits high stability. Its architecture combines CsPbIBr₂ as the primary absorber layer with CsGeI₃ as a secondary layer. The resulting built-in electric field enhances carrier transport and extends light absorption across the visible spectrum, improving overall photon utilization. By systematically varying absorber layer thickness, doping concentration, and defect density, the simulation examined their effects on light absorption, energy band bending, and SRH recombination rates. In addition, careful selection of the electron transport layer (ETL) and metal work functions further optimized device performance. The resulting PSC achieved a maximum power conversion efficiency (PCE) of 30.13 % with a fill factor (FF) of 85.14 % under ideal conditions, and retained a PCE of 26.63 % with an FF of 81.74 % under practical conditions, significantly surpassing single-layer PSC designs. These results demonstrate the potential of P-type heterojunction lead-germanium PSCs for optoelectronic applications and provide a theoretical framework for developing high-efficiency, stable, and cost-effective devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113177"},"PeriodicalIF":4.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057235","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimization of mixed valence Cs2Au2I6-based double perovskite solar cells by SCAPS-1D simulation","authors":"Saad Ullah ,&nbsp;Muhammad Kaleem ,&nbsp;Firoz Khan ,&nbsp;Samina Qamar ,&nbsp;Masoud Al-Rasheidi ,&nbsp;Abdul Majid Mohammed ,&nbsp;Haitham MS. Bahaidarah","doi":"10.1016/j.jpcs.2025.113192","DOIUrl":"10.1016/j.jpcs.2025.113192","url":null,"abstract":"<div><div>Within the realm of photovoltaics (PVs), perovskite solar cells (PSCs) have garnered substantial interest as a result of their cost-effective production methods, high power conversion efficiency (PCE), and adaptable implementation designs. Nevertheless, the environmental sustainability and toxicity of lead (Pb)-based materials in PSCs present challenges. In the ongoing pursuit of superior PV materials, this study examines the PV potential of the all-inorganic mixed-valence Cs₂Au₂I₆ double perovskite (PVK). By applying the solar cell capacitance simulator-one dimensional (SCAPS-1D), a comprehensive simulation analysis is performed. The PV properties are assessed by modifying the bulk defect density (N_{t, bulk}), doping levels, layer thicknesses, and HTL/PVK and PVK/ETL interface defects. The performance of Cs₂Au₂I₆ PSCs is additionally assessed in terms of temperature, metal work function, and series and shunt resistance. The results unequivocally indicate that the proposed PSC, which utilizes Cu₂O as the hole transport layer (HTL) and TiO₂ as the electron transport layer (ETL), exhibits an exceptional PV efficiency. The simulated PSC achieves a fill-factor (FF) of 84.52 %, a short-circuit current density (J_SC) of 31.77 mA/cm², and an open-circuit voltage (V_OC) of 1.11 V, and an efficiency of 29.88 % after optimizing the device parameters. This systematic computational analysis offers valuable insights and establishes a workable future path for the development of Cs₂Au₂l₆-based solar cells.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113192"},"PeriodicalIF":4.9,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057190","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atomic theory of point defect assisted carrier recombination in Rb3Sb2I9","authors":"Blair R. Tuttle ,&nbsp;Evan J. Payne ,&nbsp;Zachery J. Willard ,&nbsp;Sanjay V. Khare ,&nbsp;Vincenzo Pecunia","doi":"10.1016/j.jpcs.2025.113190","DOIUrl":"10.1016/j.jpcs.2025.113190","url":null,"abstract":"<div><div>Rubidium Antimony Iodide (<strong>Rb₃Sb₂I₉</strong>) is on the frontier of perovskite-inspired halide semiconductor research, with its lead-free nature and optoelectronic properties pointing to its significant potential for various energy harvesting and sensing applications. However, the performance bottlenecks that have emerged from <strong>Rb₃Sb₂I₉</strong> device studies to date highlight the importance of identifying its defect states that act as recombination centers. Here we examine the structure, energetics and electronic properties of intrinsic point defects using <em>ab initio</em> density functional methods. Rubidium vacancies and interstitials are found to be common defects, but they have very shallow gap states and may not enhance recombination significantly beyond that of bulk effects. In contrast, iodine vacancies are also common but are deep defects whose recombination behavior may be important in many circumstances. Our energy calculations for iodine vacancies quantitatively match several experiments. Strategies are suggested for ameliorating these defects in order to move <span><math><mrow><mi>R</mi><msub><mi>b</mi><mn>3</mn></msub><mi>S</mi><msub><mi>b</mi><mn>2</mn></msub><msub><mi>I</mi><mn>9</mn></msub></mrow></math></span> toward realizing its full potential.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113190"},"PeriodicalIF":4.9,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057189","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantum size effect of CdS quantum dot as electron transport layer for enhanced performance in CdTe based solar cells","authors":"Shaheen Aktar,&nbsp;Debasmita Paul,&nbsp;Abiral Tamang,&nbsp;Brajadulal Chattopadhyay","doi":"10.1016/j.jpcs.2025.113173","DOIUrl":"10.1016/j.jpcs.2025.113173","url":null,"abstract":"<div><div>In this work a comprehensive experimental and theoretical investigation was carried out to examine the influence of the quantum size effect of CdS quantum dots (QDs) when employed as an electron transport layer (ETL) in PN-type CdTe-based solar cell. Although quantum dots have been extensively employed in the field of solar energy harvesting, their application as an ETL remains relatively under-investigated. In this work, CdS QDs were synthesized via the hot injection method, followed by thorough structural and optical characterization to determine critical material parameters required for accurate device simulation using SCAPS-1D. The study systematically examines the influence of varying QD sizes and the number of QD layers on the photovoltaic performance of the device. Additionally, optimization strategies involving the tuning of the thicknesses of the hole transport layer (HTL), ETL, and absorber layer were employed to further enhance the device efficiency. Simulation results reveal that the device performance is sensitive to both the size and distribution of QDs within the ETL. A maximum power conversion efficiency of 29.68 % was achieved with a single monolayer ETL configuration and an optimized QD size of 4.7 nm, whereas 16.5 % efficiency was reported for CdS as absorber layer previously. These findings underscore the pivotal role of quantum dot engineering in modulating charge transport and recombination dynamics, thereby offering valuable insights into the design of next-generation high-efficiency solar cells.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113173"},"PeriodicalIF":4.9,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057233","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Superalkali NLi4 functionalized 2D-BeN4 as a promising hydrogen storage medium: An ab initio DFT and AIMD investigations","authors":"Abdallah Bnihoum ,&nbsp;Majid EL Kassaoui ,&nbsp;Hamid Ez-zahraouy ,&nbsp;Omar Mounkachi","doi":"10.1016/j.jpcs.2025.113189","DOIUrl":"10.1016/j.jpcs.2025.113189","url":null,"abstract":"<div><div>Using density functional theory and molecular dynamics calculations, an NLi₄ cluster-functionalized beryllium polynitride nanosheet has been developed as a novel system for hydrogen storage applications. On both sides of NLi₄ functionalization, the adsorption energy measures −3.33 eV, suggesting a strong attraction between the superalkali NLi₄ and BeN₄ monolayer. After hydrogen saturation, the 2NLi₄@BeN₄ system demonstrates the capability to adsorb 28 hydrogen molecules, achieving a hydrogen gravimetric capacity of 10.65 wt%, surpassing the regulatory targets set by the US-DoE. Molecular dynamics calculations reveal the reversibility of H₂ molecules, the structural and thermal stability of the H₂ molecule-saturated BeN₄ monolayer. Based on the Van't Hoff formula, studies on decomposition temperature indicate the potential for hydrogen molecule storage reversibility under ambient conditions. The minimal activation energy suggests that H₂ molecules can move swiftly on the NLi₄@BeN₄ materials during adsorption/desorption processes. The energetic properties and high hydrogen capacity of NLi₄-functionalized BeN₄ make it an ideal candidate for hydrogen storage applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113189"},"PeriodicalIF":4.9,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145060539","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Kramers nodal lines and disorder-driven 2D Kramers–Weyl fermions in transition metal dichalcogenides monolayers","authors":"Khaled Badawy ,&nbsp;Lianxi Zheng ,&nbsp;Nirpendra Singh","doi":"10.1016/j.jpcs.2025.113123","DOIUrl":"10.1016/j.jpcs.2025.113123","url":null,"abstract":"<div><div>Research on the sophisticated relationship between band topology and crystal symmetries in chiral and achiral bulk crystals has led to the discovery of Kramers–Weyl points (KWPs) and Kramers nodal lines (KNLs), which host exotic Fermi surfaces and non-trivial surface states spanning the full Brillouin zone. Extending such topological features to two-dimensional (2D) materials and studying their interplay with lattice disorder are then of great fundamental and practical importance. In this work, we realize the diverse topological properties of pristine and disordered monolayers of transition metal dichalcogenides (TMD). We demonstrate that pristine 1H-TMDs host topological edge states arising from KNLs. The origin of these topological states is the non-trivial Berry curvature at the touching points of the Fermi surface pockets formed by the KNLs. We show using tight-binding analysis that the lattice disorder creates complex asymmetric electron hopping between the nearest neighbors, and can be used to control the monolayer crystal symmetries to realize KNLs and 2D KWPs. The KNLs persist when the lattice disorder is confined to the transition metal layer; however, their number and shape are significantly modified, and their edge states shift to the Fermi level. When disorder is introduced into the chalcogen layers, the symmetries protecting KNLs are broken, and KWPs with 2D dispersion form at the time-reversal invariant momentum (TRIM) points. Furthermore, the lattice disorder increases the number of TRIM points, enhancing the robustness of the KWPs edge states. These 2D KWPs are enclosed by non-trivial Fermi surfaces and carry a finite chiral charge protected by time-reversal symmetry and Kramers degeneracy. Our findings unveil hidden topological properties in TMD monolayers and propose lattice disorder as a route for realizing KNLs and 2D KWPs edge states. The proposed lattice disorder ideas can be extended to other 2D materials, offering new directions for realizing exotic quantum phenomena in monolayer systems.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113123"},"PeriodicalIF":4.9,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145026783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An in-depth investigation of CsPbI2Br-based mixed halide perovskite solar cells: A numerical approach","authors":"Sohel Rana ,&nbsp;M. Khalid Hossain ,&nbsp;M. Shihab Uddin ,&nbsp;Ripel Chakma ,&nbsp;Prakash Kanjariya ,&nbsp;Asha Rajiv ,&nbsp;Aman Shankhyan ,&nbsp;M. Hafijul Islam ,&nbsp;Alsharef Mohammad ,&nbsp;Ayman A. Aly ,&nbsp;Abdullah M.S. Alhuthali ,&nbsp;Mohamed H.H. Mahmoud ,&nbsp;Rajesh Haldhar","doi":"10.1016/j.jpcs.2025.113191","DOIUrl":"10.1016/j.jpcs.2025.113191","url":null,"abstract":"<div><div>Researchers have begun to replace the organic compounds of methylammonium (MA) and formamidinium (FA)-based perovskite solar cells (PSCs) with cesium (Cs) in order to address the volatility problem. In this work, a stable CsPbI₂Br-based perovskite solar cell is optimized to bring out its full potential using SCAPS-1D simulation software. Four ETLs (ZnSe, MZO, PC₆₁BM, and LBSO) and 10 HTLs have been combined to study their photovoltaic characteristics. Using the structure of FTO/PC₆₁BM/CsPbI₂Br/HTL/Au, all 10 HTLs have been studied, and it is found that CNTS is the most suitable HTL among them. With this chosen HTL, four different structures with the chosen ETLs are formed. After the formation of these four structures, the absorber, ETL, and HTL layer thicknesses are optimized. Following that, the acceptor concentration for the absorber and HTL and the donor concentration of the ETL are optimized. Among the four structures, FTO/MZO/CsPbI₂Br/CNTS/Au shows the best performance with a V_OC of 1.36 V, a J_SC of 17.25 mA/cm², an FF of 89.66 %, and a PCE of 21.13 %, respectively. The effects of parasitic resistances, along with temperature, on the performance of the device structures are observed. The J-V and QE characteristic curves, generation, and recombination rates for basic and final optimized structures are also compared. After the optimization, it is clear that the performance of the investigated device structures has improved.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113191"},"PeriodicalIF":4.9,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Surface engineering and electronegativity effects on the catalytic performance of Hf2CO2 MXene: An ab initio study","authors":"Souhila Khobzaoui ,&nbsp;Tarik Ouahrani ,&nbsp;Ángel Morales-García ,&nbsp;Daniel Errandonea","doi":"10.1016/j.jpcs.2025.113152","DOIUrl":"10.1016/j.jpcs.2025.113152","url":null,"abstract":"<div><div>In this work, we systematically examine the stability and catalytic performance of functionalized Hf<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>COT MXenes using density functional theory, with a special focus on the impact of breaking the symmetry on the structure due to the presence of chalcogen or halogen T atoms. Our findings indicate that functionalized Hf<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>COT MXenes are generally stable; however, the Cl- and Br-terminated structures show positive binding, indicating a certain thermodynamic instability. The modification of the surface electronic environment promotes increased activity. Charge density analysis reveals that Janus MXenes, particularly Hf<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>COI, exhibit pronounced charge redistribution and stronger attractive interactions with adsorbed hydrogen, in contrast to their symmetric counterparts like Hf<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>. This unique behavior is attributed to the intrinsic dipole moment and the asymmetric charge distribution induced by the Janus configuration.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113152"},"PeriodicalIF":4.9,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057104","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}