Physica B-condensed Matter最新文献

{"title":"Structural and magnetic properties of Fe100-xTix nanocrystalline powders prepared by planetary ball mill process","authors":"Harekrushna Behera ,&nbsp;Sourav Mandal ,&nbsp;M. Manivel Raja ,&nbsp;Perumal Alagarsamy","doi":"10.1016/j.physb.2025.417168","DOIUrl":"10.1016/j.physb.2025.417168","url":null,"abstract":"<div><div>Nanocrystalline Fe_100-xTi_x (<em>x</em> = 0–25) powders are synthesized via a mechanical alloying process, and investigated their properties with varying milling times (<em>t</em>_mill) and compositions (<em>x</em>). Structural studies revealed that Fe sites were substituted by Ti, resulting in the formation of nonequilibrium Fe(Ti) solid solutions with large dislocation density (1.2 × 10¹⁷m⁻²-2.2 × 10¹⁷m⁻²) and fine crystallites (∼10 nm). The determined lattice constant reveals significant disorders. Magnetic properties illustrate that coercivity (<em>H</em>_C) increases up to a certain <em>t</em>_mill and then decreases but increases progressively with <em>x</em>. This could be attributed to the development of dislocation density, grain boundary, and fine nanocrystals. Saturation magnetization (<em>M</em>_S) diminishes with increasing <em>t</em>_mill and Ti. <em>H</em>_C and <em>M</em>_S were found to be ∼0.40–4.01 kA/m and ∼2.156–1.291T, respectively, in the Fe_100-xTi_x. These results are quite useful for understanding the effect of Ti in Fe_100-xTi_x and possible applications in electric transformer cores, as soft magnetic inclusions in hard/soft exchange coupled spring permanent magnets, etc.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417168"},"PeriodicalIF":2.8,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705181","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":"An insightful observation concerning the effects of co-doping with Zn and Sn on the magnetic and non-linear optical response of CdO thin films","authors":"Maruf Hassan Nishat ,&nbsp;Md. Kamruzzaman ,&nbsp;Md. Mintu Ali ,&nbsp;Md. Abdus Sattar","doi":"10.1016/j.physb.2025.417163","DOIUrl":"10.1016/j.physb.2025.417163","url":null,"abstract":"&lt;div&gt;&lt;div&gt;In this work, we have investigated the doping effects Zn and Sn on nonlinear optical response and magnetic response of CdO thin films prepared by cost-effective spray pyrolysis method. The optical efficiency was determined from the optical absorbance, transmittance, and linear refractive index. Dielectric parameters were calculated and found to be increased with increasing wavelength and co-doping elements. Dielectric loss decreased with increasing energy level. Uv–vis absorbance spectra were utilized to obtain band gap and were found to be in the order of ∼2.42–2.50 eV. A noticeable improvement was found in nonlinear optical parameters for (Zn + Sn) co-doped CdO lattice, where &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mi&gt;χ&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; was estimated to be around &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;0.072&lt;/mn&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;0.125&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; esu, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mi&gt;χ&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; ∼ &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;5.65&lt;/mn&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;18&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;4.17&lt;/mn&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;14&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; esu, and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; ∼&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;2.12&lt;/mn&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;16&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;9.83&lt;/mn&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;13&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; esu; respectively. The dispersion of refractive index was analyzed in terms of Wemple–DiDomenico (WDD) single oscillator model. The oscillator parameters &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;mi&gt;o&lt;/mi&gt;&lt;/msub&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;/msub&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; were calculated and discussed. The nonlinear refractive index of the (Zn + Sn) co-doped CdO thin films was calculated and displayed a correlation with the linear refractive index. The effective oscillator energy (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;mi&gt;o&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) increased with concentration of doping elements (from 4.86 eV to 5 eV) similar to optical band gap and optical moments (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) were found to be decreased with increasing concentration of Sn co-doping. Again, optical conductivity was found to be increased with Zn-doping and Sn co-doping concentration. From the magnetic investigation it was found that paramagnetic CdO la","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417163"},"PeriodicalIF":2.8,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143687221","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":"Electrical resistivity of Gd and Lu diluted in 5d-series metals","authors":"V.P. Ramunni ,&nbsp;A.M.F Rivas ,&nbsp;A.L. de Oliveira ,&nbsp;A. Troper","doi":"10.1016/j.physb.2025.417103","DOIUrl":"10.1016/j.physb.2025.417103","url":null,"abstract":"<div><div>In this work, we study the temperature independent resistivity of Gd and Lu impurities diluted in transition metal hosts belonging to the <em>5d</em>-series within a hybridized two-band system using a <em>T</em>-matrix formulation. We assume that electrical conduction is governed solely by <em>s</em>-electrons, while the screening of the charge difference induced by the impurities is handled by <em>d</em>-electrons. Importantly, we incorporate the impact of volume differences between impurity and host atoms and account for translational symmetry breaking, which leads to a non-local charge potential that can be self-consistently calculated via an extended Friedel’s sum rule. Additionally, and under some circumstances, our model allows for a clear separation between impurity-induced scattering effects arising from <em>d-d</em> and <em>s-d</em> interactions. We explore two types of band structures: a simplified “parabolic” band and a more realistic band structure calculated from first principles using VASP. Our Numerical results were obtained for transition metal hosts across the entire 5d series.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417103"},"PeriodicalIF":2.8,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143687223","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":"BiLSTM-based complete stress–strain behavior prediction in monolayer graphene under uniaxial stretching: An integrated molecular dynamics study","authors":"Lei Chen,&nbsp;Tinghong Gao,&nbsp;Yutao Liu,&nbsp;Yong Ma,&nbsp;Yongchao Liang","doi":"10.1016/j.physb.2025.417165","DOIUrl":"10.1016/j.physb.2025.417165","url":null,"abstract":"<div><div>Understanding the mechanical properties of monolayer graphene is essential for ensuring its durability in complex operating environments. While traditional experimental approaches are often cost-prohibitive and difficult to reproduce under specific conditions, molecular dynamics (MD) simulations provide an effective alternative for modeling these scenarios. However, MD simulations become computationally intensive when multiple factors are involved. In contrast, machine learning (ML) enables rapid and accurate prediction of material properties through pattern recognition in limited datasets, given adequate training and feature analysis. This study implements a bidirectional long short-term memory (BiLSTM) model trained on MD-derived data to predict the mechanical response of monolayer graphene under uniaxial tensile loading. MD simulations were used to generate mechanical response data under various temperature, chirality, and defect conditions. The BiLSTM model was then used to analyze the relationship between these factors and the mechanical response. Upon evaluation, the BiLSTM model demonstrated a strong fit, effectively capturing and predicting the stress–strain curve. These results demonstrate the excellent ability of the proposed model to accurately predict the mechanical properties of monolayer graphene. The research paradigm proposed here, combining MD simulations and ML, shows remarkable potential for predicting and designing the properties of monolayer graphene.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417165"},"PeriodicalIF":2.8,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143687224","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 study of Cs3SbX6 (X = F, Cl) for scintillation and optoelectronic applications","authors":"Muhammad Yar Khan ,&nbsp;Muhammad Awais Jehangir ,&nbsp;Nabeel Israr ,&nbsp;Arzoo Hassan ,&nbsp;Umer Younis ,&nbsp;Junaid Khan ,&nbsp;Matiullah Khan ,&nbsp;Azim Khan ,&nbsp;Abdullah Al Souwaileh","doi":"10.1016/j.physb.2025.417150","DOIUrl":"10.1016/j.physb.2025.417150","url":null,"abstract":"<div><div>This work investigates the structural, elastic, optoelectronic and thermodynamic features of novel ternary halide double perovskites Cs₃SbX₆ (X = F, Cl) using density functional theory (DFT) paradigm. The lattice parameters of these ternary halide DPs Cs₃Sb(F/Cl)₆ were determined to be 10.12 Å and 11.89 Å, respectively. The energy bandgap was calculated using PBE-GGA in conjunction with the TB-mBJ exchange-correlation functional. The ternary halide double perovskite containing F exhibited an elevated band gap value attributable to the enlargement of halide anion size. The inverse relation between bandgap and lattice parameters indicates that an increase in lattice constant leads to a reduction in the electronic band gap. The estimates of the DOS have elucidated the characteristics of the electronic states that contribute to the formation of energy bands. The optimal light yield (LY) under ideal circumstances is measured at 106411.28 ph/MeV for Cs₃SbF₆ and 123304.56 ph/MeV for Cs₃SbCl₆, indicating its prospective use in scintillating devices. Additionally, the optical characteristics, including complicated <span><math><mrow><mi>ε</mi><mspace></mspace><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span>, absorption coefficients <span><math><mrow><mi>α</mi><mspace></mspace><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span>, reflectivity <span><math><mrow><mi>R</mi><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span>, and refractive index <span><math><mrow><mi>n</mi><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span>, are calculated for these newly proposed composites. The computed thermodynamic parameters indicate a negative Gibbs Free Energy (G) and an increase in the heat capacities of these compounds, demonstrating their stability. A comprehensive investigation of the optical properties indicates that Cs₃SbX₆ (X = F, Cl) is a promising candidate for high-energy radiation detection and many optoelectronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417150"},"PeriodicalIF":2.8,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705733","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 on the material removal mechanism of polycrystalline gold film nanomilling","authors":"Yanquan Geng ,&nbsp;Wenhan Zhu ,&nbsp;Li Chen ,&nbsp;Chen Li ,&nbsp;Yongda Yan ,&nbsp;Jiqiang Wang","doi":"10.1016/j.physb.2025.417164","DOIUrl":"10.1016/j.physb.2025.417164","url":null,"abstract":"<div><div>Nanostructures fabricated on metal films have found applications in biosensing, nanooptics, and nanoelectronics. Atomic force microscope (AFM) tip-based nanofabrication represents a promising approach for fabrication of nanostructures. However, the material removal mechanism and subsurface damage of polycrystalline gold during nanomilling remain poorly understood. In this study, we investigated the nanomilling mechanism of polycrystalline gold films through a combination of experimental analysis and molecular dynamics (MD) simulations. It has been observed that the material removal rate is influenced by the maximum undeformed chip thickness (UCT). Moreover, MD simulations demonstrate that grain boundaries inhibit dislocation nucleation and motion more effectively than in single-crystal materials. Complex dislocations and stacking faults are generated during nanomilling at high strain rates, leading to material embrittlement. Our findings deepen the understanding of material removal mechanism and elucidate the impact of grain boundaries on subsurface damage during nanomilling, offering valuable insights for fabrication of nanostructures on metal films.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417164"},"PeriodicalIF":2.8,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143698005","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":"Study on the microstructure strengthening mechanism of W-doped Fe-B alloy based on first principles","authors":"Maiping Yan ,&nbsp;Kaizhi Gu ,&nbsp;Dehong Lu ,&nbsp;Xiaoli Shi ,&nbsp;He Wei ,&nbsp;Yehua Jiang ,&nbsp;Jing Feng","doi":"10.1016/j.physb.2025.417161","DOIUrl":"10.1016/j.physb.2025.417161","url":null,"abstract":"<div><div>This study uses first-principles calculations to explore the impact of W doping on the mechanical properties of Fe₂B in Fe-B alloys and the Fe/Fe₂B interface. The results show that W doping lowers the formation energy of Fe₂B from −5.8626 eV/atom to −6.9875 eV/atom for Fe₂W₆B₄, and the formation energy of the new phase W₂FeB₂ is −6.3862 eV/atom. W doping reduces the hardness of Fe₂B but significantly enhances its fracture toughness, increasing it from 2.5934 MPa m^1/2 for Fe₂B to 3.5729 MPa m^1/2 for FeW₇B₄ and 3.5370 MPa m^1/2 for W₂FeB₂. The Fe/Fe₂B interface exhibits stronger bonding than the Fe/W₂FeB₂ interface, and W doping further improves the interfacial bonding of the Fe/(Fe,W)₂B interface. Overall, W doping enhances the wear resistance of Fe-B alloys by improving both phase stability and interfacial bonding.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417161"},"PeriodicalIF":2.8,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686717","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 optoelectronic properties of Ca and S-doped HgSe (Hg1−xCaxSxSe1−x) compounds for photovoltaic applications","authors":"Yogesh Kumar Sahu ,&nbsp;Shrivishal Tripathi ,&nbsp;Punya Prasanna Paltani","doi":"10.1016/j.physb.2025.417106","DOIUrl":"10.1016/j.physb.2025.417106","url":null,"abstract":"<div><div>In optoelectronics, dopants play a crucial role in modulating material properties, as they directly influence the structural characteristics. This study investigates the structural, electronic, and optical properties of Hg<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Ca<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>Se<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>S<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span> compounds at various Ca and S concentrations (<span><math><mrow><mi>x</mi><mo>=</mo><mn>0</mn><mo>.</mo><mn>0</mn><mo>,</mo><mn>0</mn><mo>.</mo><mn>25</mn><mo>,</mo><mn>0</mn><mo>.</mo><mn>50</mn><mo>,</mo><mn>0</mn><mo>.</mo><mn>75</mn><mo>,</mo><mn>1</mn></mrow></math></span>), using density functional theory (DFT) with the GGA-PBE approach. While semiconductor materials like HgSe are crucial for optoelectronic applications, the combined effects of Ca and S substitution are not well explored. This presents a gap in understanding how these dopants affect the material’s properties, especially in the visible spectrum. Our study addresses this by systematically analyzing the effects of Ca and S doping on the structure, band gap, and optical properties. We find that increasing Ca and S content widens the direct band gap at the <span><math><mi>Γ</mi></math></span>-point. The compounds also exhibit strong absorption, low reflectivity, and low loss function, enhancing their suitability in photovoltaic and optoelectronic applications than the state of the art. This work provides key insights into optimizing Hg<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Ca<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>Se<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>S<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span> for next-generation devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417106"},"PeriodicalIF":2.8,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686654","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 tunable broadband-binary photonic crystal detector for the detection of organic chemical compounds","authors":"Malek G. Daher ,&nbsp;Youssef Trabelsi","doi":"10.1016/j.physb.2025.417158","DOIUrl":"10.1016/j.physb.2025.417158","url":null,"abstract":"<div><div>In this work, we theoretically investigate the reflectance property of 1D defective photonic crystal with inserted defect of infiltrated cavity layer. The structure of the proposed 1D defect layer photonic crystal sensor consists of a cavity layer sandwiched between alternate layers of GaAs and SiO₂ periodically organized and designed as [(A₁A₂)³/C/(A₁A₂)³]. With, A₁, A₂ and C refer to the GaAs layer, SiO₂ layer and infiltrated cavity layers, respectively. The insert cavity layer consists of different organic chemical compounds (OCCs) such that Pentane, n-Hexane, n-Heptane and n-Octane. The reflectance spectra with the optimized structural parameters show two adjacent photonic band gaps (PBGs) separated by a defect mode with reflectance zero. By increasing the defect refractive index of the organic materials infiltrated into the cavity region up to 1.39 (refractive index of n-Octane), the defect mode wavelength shifted towards a higher value. It has been shown that the localized defect mode within the structure can detect minute refractive index changes based on the type of chemical compound. By increasing the incident angle the structure exhibited a sensitivity that varies between a 725.5 nm/RIU at θ = 0^o and a 1039 nm/RIU for θ = 80^o and reached the value of 2672.5nm/RIU at a thickness of 600 nm of incorporated Pentane cavity layer. Also, the quality factor and figure of merit were calculated to show the sensing capabilities further. Compared to recently published works, the current OCC biosensor based on 1D binary photonic crystal detector reached the highest sensitivity. It showed an excellent performance that can be useful for sensing applications in the industrial and biochemical fields.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417158"},"PeriodicalIF":2.8,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734960","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 and transport proprieties of γ-NaBeAs half-Heusler material for green energy harvesting applications","authors":"Y. Toual ,&nbsp;S. Mouchou ,&nbsp;B. Fakrach ,&nbsp;A. Azouaoui ,&nbsp;K. Bouslykhane ,&nbsp;R. Masrour ,&nbsp;A. Rezzouk ,&nbsp;A. Hormatallah ,&nbsp;N. Benzakour","doi":"10.1016/j.physb.2025.417135","DOIUrl":"10.1016/j.physb.2025.417135","url":null,"abstract":"<div><div>This study investigates the structural, dynamic, mechanical, thermodynamic, electronic, optical and transport properties of NaBeAs using first principles calculations based on density functional theory, coupled with the semi-classical Boltzmann transport theory. The results reveal that NaBeAs is stable structurally, dynamically, mechanically and thermodynamically in the <span><math><mi>γ</mi></math></span> phase but unstable in other phases <span><math><mi>α</mi></math></span> and <span><math><mi>β</mi></math></span>. The stabilities were assessed using phonon spectrum evaluations, compliance with elastic constant criteria, and calculations of the formation energy (<span><math><mrow><mi>Δ</mi><msub><mrow><mi>H</mi></mrow><mrow><mi>f</mi></mrow></msub></mrow></math></span>). The electronic properties show a direct band gap of 1.51 eV, confirming the material’s semiconducting nature. NaBeAs exhibits unique optical features, such as a high refractive index, excellent external quantum efficiency (<span><math><msup><mrow><mi>η</mi></mrow><mrow><mi>O</mi><mi>p</mi><mi>t</mi></mrow></msup></math></span>= 58.84 %), low reflectivity in the visible spectrum ( R(<span><math><mi>ω</mi></math></span>) <span><math><mo>&lt;</mo></math></span> 50%), and strong ultraviolet absorption (<span><math><mrow><msub><mrow><mi>α</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span> <span><math><mrow><mo>≈</mo><mn>1</mn><mo>.</mo><mn>75</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>6</mn></mrow></msup></mrow></math></span>cm<span><math><msup><mrow></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span>). Temperature- and carrier concentration-dependent thermoelectric properties were also analyzed. A new n-type NaBeAs alloy has been discovered, showing a high figure of merit (zT) close to unity (zT <span><math><mo>∼</mo></math></span> 1) at 300 K and a thermoelectric power conversion efficiency of <span><math><msup><mrow><mi>η</mi></mrow><mrow><mi>T</mi><mi>E</mi></mrow></msup></math></span> = 16.58 % with a 700 K temperature gradient. The results present a theoretical basis for upcoming experimental studies of this alloy, emphasizing its potential for green energy harvesting applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417135"},"PeriodicalIF":2.8,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686718","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}