Physica B-condensed Matter最新文献

{"title":"Relativistic band gap engineering in Eu-doped Pr2O3: A DFT-based GGA+U+SOC first-principles study to enhance the electronic, optical, and thermoelectric properties for next-generation phosphor-converted LED materials","authors":"Salman Ahmad","doi":"10.1016/j.physb.2025.417500","DOIUrl":"10.1016/j.physb.2025.417500","url":null,"abstract":"<div><div>This study explores the effects of europium (Eu) doping on the optical electronic and thermoelectric properties of praseodymium oxide (Pr₂O₃). Two doping concentrations, 1.25% (Eu-Pr₂O₃) and 2.5% (2Eu-Pr₂O₃), are analyzed using first-principles DFT based calculations with GGA+U+SOC approach. The band gap of pristine Pr₂O₃ decreases from 3.31 eV to 2.54 eV at 1.25% and 2.44 eV at 2.5% Eu doping concentration. Formation energy calculations confirm the thermodynamic stability of all materials. Optical properties analysis shows enhanced ultraviolet absorption and visible transparency, suggesting potential applications in phosphor-converted LEDs (PC-LEDs). Thermoelectric analysis indicates reduced thermal conductivity due to Eu doping, with modest changes in electrical conductivity. The Seebeck coefficient exhibits an n-type to p-type shift based on temperature and doping level, with higher ZT values observed at lower temperatures for single Eu doping.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417500"},"PeriodicalIF":2.8,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144307491","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":"A machine-learning interatomic potential for iron under high pressure and its application to shock response","authors":"Xin Zeng ,&nbsp;Shifang Xiao ,&nbsp;Yangchun Chen ,&nbsp;Xiaofan Li ,&nbsp;Kun Wang ,&nbsp;Huiqiu Deng ,&nbsp;Wenjun Zhu ,&nbsp;Wangyu Hu","doi":"10.1016/j.physb.2025.417499","DOIUrl":"10.1016/j.physb.2025.417499","url":null,"abstract":"<div><div>Iron exhibits complex coupling between plastic deformation and phase transition under shock loading. We develop a machine learning interatomic potential within the moment tensor potential (MTP) framework to capture plasticity and phase transition. Our potential successfully addresses three limitations of previous potentials, including the description of plasticity before phase transformation, eliminating the appearance of unphysical FCC phase in transformation products, and reproducing the pressure dependence of melting temperature. The large-scale molecular dynamics simulations of shock response in single crystal Fe indicate that the distinct dislocation-mediated plasticity before phase transition only occurs in [110] direction shock. The primary deformation modes of the HCP phase were identified as 1/3⟨1–100⟩ dislocation slip and {10–12}⟨10-1-1⟩ twinning, while at higher impact velocities, amorphization suppresses the development of twins and dislocations. These results provide an understanding of the response of Fe under extreme conditions.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417499"},"PeriodicalIF":2.8,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144321527","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":"Controllable CVD preparation and superior photoelectric performance of 2D CdSe nanofilms","authors":"Chenlong Weng,&nbsp;Yuliang Mao","doi":"10.1016/j.physb.2025.417497","DOIUrl":"10.1016/j.physb.2025.417497","url":null,"abstract":"<div><div>In this study, we have developed a low-temperature chemical vapor deposition (CVD) approach for growing high-quality 2D CdSe nanofilms on mica substrates using elemental Cd and Se powders as precursors with BiOCl catalytic mediation. The resulting photodetector demonstrates exceptional performance under 720 nm visible light illumination, achieving a responsivity of 25.9 A/W, a detectivity of 3.18 × 10¹⁰ Jones, and an external quantum efficiency (EQE) exceeding 4461 %, along with fast response times of 32.3 ms (rise) and 33.2 ms (fall). Furthermore, the device exhibits stable and reliable photoelectric switching behavior, highlighting the excellent quality of the 2D CdSe nanofilms and their strong potential for practical optoelectronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417497"},"PeriodicalIF":2.8,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297025","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":"Comprehensive characterization of xBi2O3-(0.45-x)Li2O-0.35TeO2-0.20P2O5 glasses: Influence of Bi2O3 concentration on thermal and dielectric properties","authors":"Dipankar Biswas ,&nbsp;Sukdeb Saha ,&nbsp;Swagata Nandy ,&nbsp;Arpan Mandal ,&nbsp;Ashes Rakshit ,&nbsp;Souvik Brahma Hota ,&nbsp;Rittwick Mondal","doi":"10.1016/j.physb.2025.417493","DOIUrl":"10.1016/j.physb.2025.417493","url":null,"abstract":"<div><div>This study investigates the influence of Bi₂O₃ substitution for Li₂O in xBi₂O₃-(0.3-x)Li₂O-0.35TeO₂-0.35P₂O₅ glass systems (0 ≤ x ≤ 0.35) on their thermal and dielectric properties, emphasizing the role of Bi–O–P/Te bonding in modifying the network structure, glass transition temperature (T_g), thermal expansion, and charge transport mechanisms. Tellurite-phosphate glasses are known for their enhanced thermal and dielectric performance, with Bi₂O₃ and Li₂O playing crucial roles in optimizing the glass network. The interplay between these oxides introduces competing effects on ionic and electronic conduction. Comprehensive structural and dielectric characterizations reveal a non-linear variation in Tg and the thermal expansion coefficient with increasing Bi₂O₃ content, indicative of structural reorganization. Frequency-dependent complex dielectric permittivity analysis shows a reduction in the real permittivity (ε^/) at low frequencies as Bi₂O₃ concentration increases, attributed to diminished interfacial polarization and restricted charge carrier hopping. The higher Bi₂O₃ content promotes space charge accumulation, leading to structural modifications that influence charge transport. At higher frequencies, ε^/ stabilizes due to the suppression of interfacial polarization effects. Similarly, the imaginary permittivity (ε^//) exhibits higher values at low frequencies, corresponding to charge carrier accumulation, while the transition from conduction-dominated to dipolar relaxation mechanisms is observed with increasing frequency. Impedance spectroscopy reveals that the introduction of Bi₂O₃ reduces ε^/ at lower frequencies while enhancing conductivity, suggesting a shift from ionic to mixed ionic-electronic conduction. Depressed semicircles in the Nyquist plots are typical for the non-Debye relaxation of a system with distributed relaxation times. Additional thermally activated relaxation behavior is further confirmed with the electrical modulus analysis.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"714 ","pages":"Article 417493"},"PeriodicalIF":2.8,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144253544","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 phase transition effects on current voltage hysteresis in novel CuSnI 3","authors":"Prem C. Bharti ,&nbsp;Pardeep K. Jha ,&nbsp;Swarnima Singh ,&nbsp;Priyanka A. Jha ,&nbsp;Prabhakar Singh","doi":"10.1016/j.physb.2025.417434","DOIUrl":"10.1016/j.physb.2025.417434","url":null,"abstract":"<div><div>The perovskite halides have attracted significant attention due to their remarkable optoelectronic properties, making them promising candidates for various applications such as solar cells, light-emitting diodes, and photodetectors. A notable phenomenon in these materials is photoelectric hysteresis, where photoresponse exhibits dependence on prior light exposure and electric fields. This behavior is influenced by factors such as ion migration, defect states, and trap-assisted recombination. However, the impact of phase transitions on photoelectric hysteresis remains underexplored. The phase transitions can significantly alter electronic properties and defect landscapes, influencing the photoelectric response. This study focuses on CuSnI₃to investigate its photoelectric hysteresis behavior in non-centrosymmetric phases. CuSnI₃ crystallizes in a triclinic P₃m1 space group at 300 K, with a direct band gap of <span><math><mo>∼</mo></math></span>2.13 eV. We explore its structural phase transitions and their effects on hysteresis through I–V and conductivity measurements. The understanding of these effects is essential for improving the performance and stability of perovskite-based devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417434"},"PeriodicalIF":2.8,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144280388","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":"Structural, optical, and photoelectrical properties of TiPcCl2/n-Si heterojunctions for optoelectronic applications","authors":"F.F. Alharbi ,&nbsp;A.A.A. Darwish ,&nbsp;Norah A.M. Alsaif ,&nbsp;Badriah Albarzan ,&nbsp;A.M. Hassanien","doi":"10.1016/j.physb.2025.417491","DOIUrl":"10.1016/j.physb.2025.417491","url":null,"abstract":"<div><div>This study comprehensively investigated the structural, optical, and photoelectrical properties of titanium-phthalocyanine chloride (TiPcCl₂)/n-Si heterojunctions (HJ), focusing on their potential application in solar cells and renewable energy technologies. The structural analysis confirmed the successful deposition of TiPcCl₂ films exhibiting high crystalline and uniform morphology with an average grain size of approximately 60 nm. Optical characterization revealed a strong absorption in the visible region, with a bandgap of 1.45 eV, making TiPcCl₂ suitable for light-harvesting applications. The photoelectrical measurements under illumination demonstrated a clear photovoltaic response, with the HJ achieving a short-circuit current density (9.43 × 10⁻⁹ A/cm²) and open-circuit voltage (0.1 V) indicative of efficient carrier separation and transport. The results suggest that TiPcCl₂/n-Si HJ holds promise for photovoltaic applications, particularly in hybrid solar cells that leverage the advantages of organic/inorganic combinations. The study contributes valuable insights into the design and optimization of such HJs, paving the way for their use in sustainable energy solutions.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"714 ","pages":"Article 417491"},"PeriodicalIF":2.8,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144271233","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":"Enhanced optical properties of β-Ga2O3−xSx: A DFT study","authors":"G.B. Eshonqulov ,&nbsp;A.A. Meyliyeva ,&nbsp;Sh. U. Yuldashev ,&nbsp;G.R. Berdiyorov","doi":"10.1016/j.physb.2025.417367","DOIUrl":"10.1016/j.physb.2025.417367","url":null,"abstract":"<div><div>Gallium oxide (Ga<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>) is a promising material for ultraviolet optoelectronic applications due to its desirable properties, such as a large band gap, decent charge mobility, and high breakdown electrical characteristics. By reducing the band gap of the material, its applicability can be extended beyond ultraviolet power applications. Here, we conduct systematic density functional theory calculations to study the effect of sulfur doping on the electronic and optical properties of <span><math><mi>β</mi></math></span>-Ga<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>. We find that the band gap of the material decreases with increasing sulfur content (from 4.81 eV to 1.59 eV), accompanied by symmetric shifts in both the valence-band offset and the conduction-band edge. Consequently, the absorption intensity in the visible and UV ranges of the spectrum increases by more than an order of magnitude, depending on the level of doping, with a clear red shift. The present predictive modeling can be useful for developing Ga<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>-based materials for optoelectronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"714 ","pages":"Article 417367"},"PeriodicalIF":2.8,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144288775","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":"Effect of negative chemical pressure on the magnetic properties of Cd-doped GdCo2Zn20 single crystals","authors":"S.K. Singh ,&nbsp;Y.M. Camejo ,&nbsp;M.A. Avila ,&nbsp;M. Cabrera-Baez ,&nbsp;J. Munevar","doi":"10.1016/j.physb.2025.417399","DOIUrl":"10.1016/j.physb.2025.417399","url":null,"abstract":"<div><div>The negative chemical pressure effect on the magnetic properties of the flux-grown GdCo<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>Zn<span><math><msub><mrow></mrow><mrow><mn>20</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Cd<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span> single crystals (<span><math><mrow><mi>x</mi><mo>=</mo><mn>0</mn><mtext>–</mtext><mn>1</mn><mo>.</mo><mn>6</mn></mrow></math></span>) is studied. The Rietveld refinement of X-ray diffraction (XRD) patterns shows an increase of the lattice parameter. This is consistent with the substitution of Zn with relatively larger ionic size Cd atom and leading expansion of the Zn/Cd cage volume in unit cell. The specific heat, resistivity and magnetic susceptibility measurements show a minor increase of the antiferromagnetic transition temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>N</mi></mrow></msub></math></span>), of approximately 0.3 K for <span><math><mrow><mi>x</mi><mo>=</mo><mn>1</mn><mo>.</mo><mn>6</mn></mrow></math></span>. The Curie–Weiss temperature (<span><math><msub><mrow><mi>θ</mi></mrow><mrow><mi>C</mi><mi>W</mi></mrow></msub></math></span>), extracted from the same analysis, increased from <span><math><mrow><mo>−</mo><mn>0</mn><mo>.</mo><mn>5</mn><mrow><mo>(</mo><mn>5</mn><mo>)</mo></mrow></mrow></math></span> K for <span><math><mrow><mi>x</mi><mo>=</mo><mn>0</mn></mrow></math></span>; to <span><math><mrow><mo>−</mo><mn>14</mn><mrow><mo>(</mo><mn>1</mn><mo>)</mo></mrow><mspace></mspace><mi>K</mi></mrow></math></span> for <span><math><mrow><mi>x</mi><mo>=</mo><mn>1</mn><mo>.</mo><mn>6</mn></mrow></math></span>. These findings are further compared to the dramatic increase in Curie temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span>) observed in Cd-doped GdFe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>Zn₂₀. The minor increase of <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>N</mi></mrow></msub></math></span> and <span><math><msub><mrow><mi>θ</mi></mrow><mrow><mi>C</mi><mi>W</mi></mrow></msub></math></span> is discussed and explained within the Ruderman–Kittel–Kasuya–Yosida model, where it is argued that the effective exchange coupling between Gd <span><math><mrow><mn>4</mn><mi>f</mi></mrow></math></span> moments and the <span><math><mi>s</mi></math></span>-band conduction electrons is increasing with Cd content.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"714 ","pages":"Article 417399"},"PeriodicalIF":2.8,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144263195","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":"Aharonov-Bohm effect in a biphenyl system: relations between torsion angle, magnetic flux and electrical current","authors":"A.C.L. Moreira ,&nbsp;J.V. Nascimento ,&nbsp;Roberta P. Dias ,&nbsp;Júlio C.S. da Silva","doi":"10.1016/j.physb.2025.417471","DOIUrl":"10.1016/j.physb.2025.417471","url":null,"abstract":"<div><div>This work presents a theoretical investigation of charge transport through a two-terminal biphenyl device under an external magnetic field, focusing on the Aharonov–Bohm effect. The Landauer formalism is employed, with the electronic structure described at the tight-binding (TB) level and the self-energies treated within the wide band limit approximation. Additionally, a decimation technique is applied to enable an analytical treatment. The influence of magnetic flux through the molecular rings is examined in two distinct scenarios: (i) varying the magnitude of the magnetic field while keeping the torsion angle fixed, and (ii) varying the torsion angle while maintaining a constant magnetic field. In the first case, we observe an increased electrical current with increasing magnetic flux. In the second case, the current increases as the magnetic flux decreases. By analyzing the dependence of the electronic current on the torsion angle and the magnetic flux, we uncover key mechanisms underlying quantum interference in this system.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"714 ","pages":"Article 417471"},"PeriodicalIF":2.8,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144253545","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":"Optical conductance and polarization of the monolayer graphene in the presence of Rashba spin orbit interaction and electromagnetic wave","authors":"A. Naifar ,&nbsp;C.A. Duque ,&nbsp;K. Hasanirokh","doi":"10.1016/j.physb.2025.417495","DOIUrl":"10.1016/j.physb.2025.417495","url":null,"abstract":"<div><div>We present a theoretical investigation of the optical conductivity of graphene layer in the presence of Rashba spin-orbit coupling (SOC). By employing the massless Dirac description, we evaluate the combined impacts of the Rashba strength and chemical potential on the inter and intra conductivity within the sample. Our numerical findings revealed that the conductivity and polarization are highly sensitive to these pivotal highlighted parameters. Real and imaginary parts of both spin-dependent optical conductivity <span><math><mrow><msup><mi>σ</mi><mrow><mi>i</mi><mi>n</mi><mi>t</mi><mi>r</mi><mi>a</mi></mrow></msup></mrow></math></span> and <span><math><mrow><msup><mi>σ</mi><mrow><mi>i</mi><mi>n</mi><mi>t</mi><mi>e</mi><mi>r</mi></mrow></msup></mrow></math></span> behave differently with respect to the relevant managing factors and could be fine-tuned to advance spintronics. The imaginary parts exhibited strong sensitivity to changes in both λ and μ. Moreover, the dynamic response of the inspected system, particularly in terms of energy absorption and dissipation, is heavily influenced by the modulation of (λ, μ) pair. More importantly, the computational outcomes evidenced that the optical characteristics of this system differ significantly from those of a graphene layer due to the Rashba coupling incorporation. Spin-dependent optical conductivity can unlock new functionalities and enhance the performance of graphene in both spin-based electronics and light-based technologies, offering promising pathways for next-generation devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"714 ","pages":"Article 417495"},"PeriodicalIF":2.8,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144263193","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}