Physica B-condensed Matter最新文献

{"title":"Theoretical analysis of Capsicum annuum as natural sensitizer in dye sensitized solar cell using periodic DFT and TD-DFT","authors":"Oscar Matías Espinoza-Curilén ,&nbsp;Sade White Thompson ,&nbsp;Paulraj Manidurai ,&nbsp;Katherine Paredes-Gil","doi":"10.1016/j.physb.2025.417178","DOIUrl":"10.1016/j.physb.2025.417178","url":null,"abstract":"<div><div>The dye sensitizers coming from <em>Capsicum annuum</em>, namely capsorubin, capsanthin, and capsaicin, are studied for their application in dye-sensitized solar cells (DSSC). DFT calculations are performed to analyze the DSSC mechanism, especially the photoexcitation and electronic injection step. Absorption spectra describe a band around 450 nm, which originates from a π-π∗ electronic transition associated with the frontier orbitals. This is localized in the large chain of double bonds present in capsorubin and capsanthin. Moreover, the behavior towards adsorption and electron injection of <em>Capsicum annuum</em> to the TiO₂ semiconductor is analyzed through the capsorubin@(TiO₂)₇₂, capsanthin@(TiO₂)₇₂, and capsaicin@(TiO₂)₇₂ models. The last one shows a different geometry compared to capsorubin@(TiO₂)₇₂ and capsanthin@(TiO₂)₇₂. Specifically, the carotenoids capsorubin and capsanthin are bonded to the surface by hydrogen bonds between the methyl substituents and the oxygen atoms of TiO₂, while capsaicin loses linearity around the amide group (C-NH-CO 180°), transforming into an angular rearrangement (C-NH-CO 120°). These structural changes influence the electronic injection of <em>Capsicum annuum</em> into the TiO₂ semiconductor because the free energy change for the electron injection (<span><math><mrow><mrow><mo>Δ</mo><msub><mi>G</mi><mrow><mi>i</mi><mi>n</mi><mi>j</mi></mrow></msub></mrow><mo>)</mo></mrow></math></span> is spontaneous for capsaicin but is not for capsorubin and capsanthin. Thus, the efficiency is controlled by the presence of weak interactions in this type of sensitizer.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417178"},"PeriodicalIF":2.8,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747839","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Uranium at the conditions of the Earth’s inner core: Fe-U forms and implications","authors":"Jorge Botana ,&nbsp;Benjamin S. Urbach ,&nbsp;Cameron M. Moffett-Smith ,&nbsp;Quinn K. Gilbert ,&nbsp;Ewan W. McGarvey","doi":"10.1016/j.physb.2025.417181","DOIUrl":"10.1016/j.physb.2025.417181","url":null,"abstract":"<div><div>We have carried out density functional theory (DFT) calculations to study the form on which U exists inside the Earth's inner core. The question of whether U exists in the inner core at all has been controversial and attracted a lot of attention because of its potential role in the Earth's heat budget as a radioactive element. We have carried an extensive structural search and then calculated the stability, at the pressure of the inner core, of Fe-U systems in various forms: pure crystalline U, FeU_n (n=1…4) compounds, and U impurities in bulk crystalline Fe, both in its bcc (α-Fe) and hcp (ε-Fe) phases. We have found that Fe-U compounds will not form in the inner core, and if they form, they are thermodynamically unstable, which agrees with the literature. However, we have found that U as point defects in crystalline Fe may exist under certain conditions. These U impurities appear to stabilize the α-Fe phase significantly, which lowers the barrier of the phase transitions between ε-Fe and α-Fe phase transition. This is a potentially quite significant contribution to the Earth's energy budget.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417181"},"PeriodicalIF":2.8,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning electronic properties of 2D ferroelectric Al2Se3/graphene heterostructure by ferroelectric polarization and electric field","authors":"Zekai Yuan ,&nbsp;Hao An ,&nbsp;Chunsheng Liu ,&nbsp;Lan Meng ,&nbsp;Wei Yan ,&nbsp;Xiaohong Yan","doi":"10.1016/j.physb.2025.417172","DOIUrl":"10.1016/j.physb.2025.417172","url":null,"abstract":"<div><div>Currently, two-dimensional (2D) ferroelectric heterostructures, characterized by their atomic thickness and switchable polarization, exhibit tunable electronic properties and demonstrate promising potential in microelectronics. Here, 2D Al₂Se₃/graphene ferroelectric heterostructures were investigated based on first-principles calculations. The results show that the band structure of heterostructure exhibit a simple superposition of energy bands of the two individual monolayers, indicating a relatively weak van der Waals (vdW) interaction. Notably, the band alignments and surface potential differences of the heterostructures are highly dependent on the polarization orientation of Al₂Se₃. Furthermore, the contact type and barrier height of the heterostructures can be modulated by external electric field (<em>E</em>): For Al₂Se₃/graphene-FE_down structure, a transition from n-type Ohmic contact to n-type Schottky contact and then to p-type Schottky contact can be achieved. For Al₂Se₃/graphene-FE_up structure, a transition from p-type Ohmic contact to p-type Schottky contact and then to n-type Schottky contact is possible under external electric field. Besides, only a small electric field less than 0.1 V/Å can switch the contact type from Ohmic to Schottky contacts. This work can provide physical guidance for designing controllable Schottky nanodevices with high performance.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417172"},"PeriodicalIF":2.8,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724197","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of Lead-free Cs2AgBiBr6 Double Perovskites for Application in Solar cells","authors":"Saad Ullah ,&nbsp;Norah AlQarni ,&nbsp;Firoz Khan ,&nbsp;Jan sher Khan ,&nbsp;Nora Awad Alkudaisi ,&nbsp;Masoud Al-Rasheidi","doi":"10.1016/j.physb.2025.417174","DOIUrl":"10.1016/j.physb.2025.417174","url":null,"abstract":"<div><div>Hybrid lead halide perovskites are efficient semiconductors with outstanding performance in optoelectronic applications, particularly in photovoltaics. Despite this, their stability and toxicity concerns present substantial obstacles. It is encouraging that double perovskites are emerging as a substitute in this context. Cs₂AgBiBr₆ has shown great potential as a lead-free material thanks to its high stability and non-toxicity. In this work, we have investigated the potential of Cs₂AgBiBr₆ double perovskites for application in solar cells. Initially, the Cs₂AgBiBr₆ powder was synthesized using the solid-state reaction method and its various properties were evaluated. The stability tests revealed excellent thermal and air stability of the Cs₂AgBiBr₆. The XRD results highlighted the superior peak intensity of the annealed Cs₂AgBiBr₆ powder as compared to the as-prepared powders. The obtained powder was used for the solution and vapor processing of Cs₂AgBiBr₆ double perovskite thin films. The resulting films' structural, morphological, and photophysical properties were analyzed, shedding light on the potential of each route.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417174"},"PeriodicalIF":2.8,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734957","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Above room temperature TC, 100% spin-polarization, and a high thermoelectric response in the ordered CaCu3Mn2Ir2O12","authors":"H.M.W. Safdar ,&nbsp;Sohail Mumtaz ,&nbsp;Ihab Mohamed Moussa ,&nbsp;S. Nazir","doi":"10.1016/j.physb.2025.417149","DOIUrl":"10.1016/j.physb.2025.417149","url":null,"abstract":"<div><div>Thermoelectric (TE), electronic, and magnetic properties of the CaCu<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Mn<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>Ir<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O₁₂ structure were studied based on <em>ab-initio</em> approach. Ferromagnetic and two distinct ferrimagnetic (FiM)-I/FiM-II states were examined to figure out the stable magnetic ground state of the system. Our results revealed that antiferromagnetic interactions between Cu<span><math><mi>↑</mi></math></span>/Mn<span><math><mi>↑</mi></math></span> and Ir<span><math><mi>↓</mi></math></span> ions lead to a FiM-II. The charge transport potential for the system is assessed by estimating the various TE factors, where positive S represents the <span><math><mi>p</mi></math></span>-type semiconducting aspect and a high figure of merit of 0.95 at 300 K, validates the system potential for TE applications. Strikingly, the motif displays a 100% spin-polarization, holding an energy-gap of 0.7 eV in the spin-minority channel, which is high enough to restrict the spin-flipping. Further, the FiM-II ordering is verified from the calculated spin moment of 0.6/3.25/<span><math><mrow><mo>−</mo><mn>0</mn><mo>.</mo><mn>57</mn><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></math></span> on the Cu/Mn/Ir ion and form spin-magnetization density isosurfaces. Finally, the estimated Curie temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span>) is 322 K.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417149"},"PeriodicalIF":2.8,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695959","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles prediction of two-dimensional B3Ox (x = 1, 2) with bilayer boron kagome lattice","authors":"Yu-Xiang Chen ,&nbsp;Ying Zhu ,&nbsp;Jun-Hui Yuan ,&nbsp;Pan Zhang ,&nbsp;Bei Peng ,&nbsp;Hao Wang ,&nbsp;Jiafu Wang","doi":"10.1016/j.physb.2025.417170","DOIUrl":"10.1016/j.physb.2025.417170","url":null,"abstract":"<div><div>The kagome lattice has emerged as a novel platform for exploring multiple quantum states, and the design of new kagome lattice materials is instrumental in deepening research in this field. Recently, Gao et al. (Adv. Sci. <strong>2023</strong>, 2305059) theoretically predicted a novel bilayer kagome borophene (BK-borophene) with multiple van Hove singularities. However, the weak antioxidant properties of this borophene hinder its practical applications. In this work, we have designed two novel boron oxides, B₃O and B₃O₂, based on BK-borophene using first-principles calculations combined with surface oxidation strategies. Compared to BK-borophene, the newly designed B₃O and B₃O₂ exhibit excellent antioxidant properties without compromising the bilayer kagome lattice structure composed of boron. Unlike the metallic BK-borophene, both boron oxides are semiconductors. In addition, we investigate the evolution of kagome energy bands in B₃O and B₃O₂ using DFT and tight-binding models, providing a theoretical foundation for future related applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417170"},"PeriodicalIF":2.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143687222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Emergent multiple mobility edges and reentrant localization in a quasiperiodic modulated dimerized Kitaev superconductor model","authors":"Yuan Yang,&nbsp;Zhe Pan,&nbsp;Xiaobing Li","doi":"10.1016/j.physb.2025.417146","DOIUrl":"10.1016/j.physb.2025.417146","url":null,"abstract":"<div><div>We study a one-dimensional dimerized Kitaev superconductor model by considering a quasiperiodic modulation on the on-site potential term, where the same disorder is applied to the sublattice sites of a unit cell. This type of uniform quasiperiodic potential can also induce the topological Anderson insulator (TAI) phase, which is very similar to the staggered case. Through the inverse and normalized participation ratios, fractal dimension, and level spacing, we demonstrate that the TAIs host different types of intermediate bulk states. Particularly, we obtain a novel intermediate phase with coexisting extended, critical and localized states separated by multiple mobility edges. Moreover, we find that the quasiperiodic modulation can lead to reentrant localization transition.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417146"},"PeriodicalIF":2.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143715538","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring transition metal functionalized naphthalene as a novel ammonia sensor: a DFT perspective","authors":"Shakti S. Ray ,&nbsp;Trupti R. Das ,&nbsp;Abhinav Kumar ,&nbsp;Ravi Trivedi","doi":"10.1016/j.physb.2025.417151","DOIUrl":"10.1016/j.physb.2025.417151","url":null,"abstract":"<div><div>This study investigates the sensing capabilities of TM (Cr, Mn, Fe, Co, Ni, and Cu) decorated naphthalene (TM-C₁₀H₈) for NH₃ gas using density functional theory (DFT). Adsorption energies between −1.16 and −2.18 eV suggest a physisorption mechanism. Reactivity and stability were analyzed using global chemical reactivity descriptors, including hardness (η) and electrophilicity index (ω), calculated via Koopmans' theorem. Natural bond orbital analysis shows charge transfer from NH₃ to TM@C₁₀H₈ complexes, enhancing interactions. The density of states reveals stronger interactions for Fe, Cr, Co, and Mn, while Ni and Cu show minimal changes. The electron localization function indicates that Fe, Mn, and Co are more localized, while Cr and Cu are delocalized. Topological analysis (QTAIM and NCI) confirms the non-covalent interaction nature. Thus, TM-decorated naphthalene is effective for NH₃ sensing.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"709 ","pages":"Article 417151"},"PeriodicalIF":2.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143817799","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Magnetocaloric behavior in a spinel high-entropy oxide with magnetic cations distributed across A and B sites","authors":"Neha Sharma,&nbsp;Nikita Sharma,&nbsp;Tirthankar Chakraborty,&nbsp;Sourav Marik","doi":"10.1016/j.physb.2025.417143","DOIUrl":"10.1016/j.physb.2025.417143","url":null,"abstract":"<div><div>Magnetocaloric effect and relative cooling power of the high-entropy oxide (Ni<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>2</mn></mrow></msub></math></span>Mg<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>2</mn></mrow></msub></math></span>Co<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>2</mn></mrow></msub></math></span>Cu<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>2</mn></mrow></msub></math></span>Zn<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>2</mn></mrow></msub></math></span>)(Mn<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>666</mn></mrow></msub></math></span>Fe<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>666</mn></mrow></msub></math></span>Cr<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>666</mn></mrow></msub></math></span>)O<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> have been systematically investigated. This material crystallizes in a cubic structure and undergoes a ferrimagnetic to paramagnetic transition. The maximum magnetic entropy change <span><math><mi>Δ</mi></math></span> S<span><math><msub><mrow></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub></math></span> and relative cooling power were calculated for a field change from 100 Oe to 20 kOe, yielding values of 0.522 J/kg K and a consistently high RCP over a broad temperature range, respectively. The scaling approach near the transition temperature to study the behavior of magnetic entropy change <span><math><mi>Δ</mi></math></span> S<span><math><msub><mrow></mrow><mrow><mi>M</mi></mrow></msub></math></span>(T,H) revealed that, under high magnetic fields, the <span><math><mi>Δ</mi></math></span> S<span><math><msub><mrow></mrow><mrow><mi>M</mi></mrow></msub></math></span>(T,H) curves collapse into a single universal curve independent of temperature or external field. The theoretical model indicates that electron–electron interactions, magnetoelastic coupling, and electron–phonon scattering are crucial factors in determining the magnetocaloric effect of the system. These findings provide valuable insights into the potential of high-entropy oxides for solid-state cooling applications and open new avenues for exploring magnetocaloric properties.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417143"},"PeriodicalIF":2.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electronic structure engineering of Zr-doped Ti3C2 and Ti3CN MXenes for efficient hydrogen evolution reaction","authors":"Shrestha Dutta,&nbsp;Rudra Banerjee","doi":"10.1016/j.physb.2025.417148","DOIUrl":"10.1016/j.physb.2025.417148","url":null,"abstract":"<div><div>Hydrogen production via the Hydrogen Evolution Reaction (HER) is crucial for sustainable energy, but its reliance on expensive Pt-based catalysts limits scalability. Here, we investigate the catalytic performance of Zr-doped Ti₃C₂ and Ti₃CN MXenes using first-principles density functional theory (DFT). Our results show that Zr doping at 3% and 7% significantly enhances HER activity by reducing the work function to the optimal range of 3.5–4.5 eV and achieving near-zero Gibbs free energy (<span><math><mrow><mo>|</mo><mi>Δ</mi><msub><mrow><mi>G</mi></mrow><mrow><msup><mrow><mi>H</mi></mrow><mrow><mo>∗</mo></mrow></msup></mrow></msub><mo>|</mo></mrow></math></span>= 0.18–0.16 eV), ideal for efficient hydrogen adsorption and desorption. Bader charge analysis reveals substantial electron accumulation at Zr and N sites, facilitating charge transfer and improving catalytic performance. These findings establish Zr-doped MXenes as cost-effective, high-performance alternatives to noble metal catalysts, offering a scalable pathway toward green hydrogen production and next-generation electrocatalysts.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417148"},"PeriodicalIF":2.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143680539","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}