This article comprehensively investigates the influence of thermal annealing on the stoichiometric efficacy of Se77.5-XTe20Sn2.5AgX (X = 2.5, 5, and 7.5 at%)) thin films and reports modification and enhancement of structural, morphological, optical, and electrical properties through thermal annealing treatments. These findings show that annealing temperature influences the structural phase change from amorphous to crystalline, as well as the three different morphological growth formations (dewetting, nanocluster, and nanorod), which also influenced the decrease in surface roughness up to 0.712 nm, provided significant optical contrast, and linearly improved the electrical transition with decreasing resistivity. These synergetic effects on the STSA.7.5 thin film reduced the optical band gap by up to 0.86 ± 0.02 eV and the electrical band gap by up to 0.011 eV, accompanied by a decrease in activation energy of 0.005 eV. This exploration of STSAX (X = 2.5, 5, and 7.5 at%) thin films could be promising for emerging electronic and optoelectronic applications.
{"title":"The investigation of the annealing effect on quaternary Se-Te-Sn-Ag (STSA) thin films’ structural, morphological, optical, and electrical properties","authors":"Karthikeyan Kandhasamy , Shankar Harisingh , Pandian mannu , Shradha Suman , Kamatchi Jothiramalingam Sankaran , Chung-Li Dong , Han-Wei Chang , K. Asokan , Matheswaran Palanisamy , Gokul Bangaru","doi":"10.1016/j.physb.2026.418267","DOIUrl":"10.1016/j.physb.2026.418267","url":null,"abstract":"<div><div>This article comprehensively investigates the influence of thermal annealing on the stoichiometric efficacy of Se<sub>77.5-X</sub>Te<sub>20</sub>Sn<sub>2.5</sub>Ag<sub>X</sub> (X = 2.5, 5, and 7.5 at%)) thin films and reports modification and enhancement of structural, morphological, optical, and electrical properties through thermal annealing treatments. These findings show that annealing temperature influences the structural phase change from amorphous to crystalline, as well as the three different morphological growth formations (dewetting, nanocluster, and nanorod), which also influenced the decrease in surface roughness up to 0.712 nm, provided significant optical contrast, and linearly improved the electrical transition with decreasing resistivity. These synergetic effects on the STSA<sub>.7.5</sub> thin film reduced the optical band gap by up to 0.86 ± 0.02 eV and the electrical band gap by up to 0.011 eV, accompanied by a decrease in activation energy of 0.005 eV. This exploration of STSA<sub>X</sub> (X = 2.5, 5, and 7.5 at%) thin films could be promising for emerging electronic and optoelectronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418267"},"PeriodicalIF":2.8,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978667","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}
Pub Date : 2026-01-08DOI: 10.1016/j.physb.2026.418259
Nurul Fathinah Azrisham , Mohammad Amirul Hairol Aman , Ahmad Fakhrurrazi Ahmad Noorden , Mahdi Bahadoran
The Vernier effect has gained attention in high sensitivity sensing due to its ability to suppress interstitial peaks and broaden the Free Spectral Range (FSR). In this study, we propose an interferometric add-drop microring resonator (IAD-MRR) incorporating partial reflecting air holes in the bus waveguide to generate interferometric resonance and enhance the Vernier effect. A scattering matrix–based simulation framework coupled with the Optical Transfer Function (OTF) was developed to analyze the spectral response. Comparison with conventional add-drop (CAD) MRRs shows that the optimized IAD-MRR achieves a 166 % increase in FSR, 17 % higher sensitivity, and a Q factor more than four times greater than the CAD-MRR. Optimization was performed by varying the ring radius and air-hole spacing. These results demonstrate that the proposed interferometric design significantly improves resonance characteristics, offering a robust computational tool and paving the way for high-performance all-optical sensing applications.
{"title":"Interferometric add-drop microring resonator with Vernier effect enhancement for high-sensitivity all-optical sensing","authors":"Nurul Fathinah Azrisham , Mohammad Amirul Hairol Aman , Ahmad Fakhrurrazi Ahmad Noorden , Mahdi Bahadoran","doi":"10.1016/j.physb.2026.418259","DOIUrl":"10.1016/j.physb.2026.418259","url":null,"abstract":"<div><div>The Vernier effect has gained attention in high sensitivity sensing due to its ability to suppress interstitial peaks and broaden the Free Spectral Range (FSR). In this study, we propose an interferometric add-drop microring resonator (IAD-MRR) incorporating partial reflecting air holes in the bus waveguide to generate interferometric resonance and enhance the Vernier effect. A scattering matrix–based simulation framework coupled with the Optical Transfer Function (OTF) was developed to analyze the spectral response. Comparison with conventional add-drop (CAD) MRRs shows that the optimized IAD-MRR achieves a 166 % increase in FSR, 17 % higher sensitivity, and a Q factor more than four times greater than the CAD-MRR. Optimization was performed by varying the ring radius and air-hole spacing. These results demonstrate that the proposed interferometric design significantly improves resonance characteristics, offering a robust computational tool and paving the way for high-performance all-optical sensing applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418259"},"PeriodicalIF":2.8,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978736","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}
Pub Date : 2026-01-08DOI: 10.1016/j.physb.2025.418224
Yasmin Khairy , H. Elhosiny Ali , M.M. Abdel-Aziz , H. Algarni , Muhammad Hadi , Ahmed Ismail
Flexible nanocomposite films were created by incorporating bismuth-doped lead sulfide (Bi@PbS) nanoparticles at concentrations from 0.037 to 3.7 wt% into a 1:1 (w/w) blend of polyvinylpyrrolidone and polyvinyl alcohol (PVP/PVA) using a solution casting technique. The structural, optical, and optoelectronic properties were extensively analyzed for potential applications in photodetection and solar energy. The incorporation of Bi@PbS nanoparticles and their interaction with hydroxyl (–OH) and carbonyl (C=O) groups in the polymer matrix was confirmed by X-ray diffraction (XRD) and Fourier-transform infrared (FTIR) spectroscopy, which showed decreased crystallinity with higher filler concentrations. Ultraviolet–visible (UV–Vis) spectroscopy revealed a notable decrease in transmittance and a significant narrowing of both direct (5.25–1.36 eV) and indirect (4.72–0.55 eV) optical bandgaps at 1.85 wt%, attributed to defect-induced band-tail states. An increase in Urbach energy indicated enhanced structural disorder. The films exhibited positive photoconductivity, with photocurrent exceeding the dark current across varying light intensities, and enhanced photosensitivity correlated with both light intensity and nanoparticle content. Dielectric and alternating current (AC) conductivity analyses indicated optimal performance at 0.037 wt% Bi@PbS, while higher concentrations caused nanoparticle agglomeration that impeded charge transport. These findings suggest Bi@PbS-doped PVP/PVA nanocomposites are promising for flexible photodetectors, polymer solar cells, and adaptable optoelectronic devices.
{"title":"Tailoring optical bandgaps and photoresponse in Bi: PbS polymer nanocomposites for next-generation flexible optoelectronics","authors":"Yasmin Khairy , H. Elhosiny Ali , M.M. Abdel-Aziz , H. Algarni , Muhammad Hadi , Ahmed Ismail","doi":"10.1016/j.physb.2025.418224","DOIUrl":"10.1016/j.physb.2025.418224","url":null,"abstract":"<div><div>Flexible nanocomposite films were created by incorporating bismuth-doped lead sulfide (Bi@PbS) nanoparticles at concentrations from 0.037 to 3.7 wt% into a 1:1 (w/w) blend of polyvinylpyrrolidone and polyvinyl alcohol (PVP/PVA) using a solution casting technique. The structural, optical, and optoelectronic properties were extensively analyzed for potential applications in photodetection and solar energy. The incorporation of Bi@PbS nanoparticles and their interaction with hydroxyl (–OH) and carbonyl (C=O) groups in the polymer matrix was confirmed by X-ray diffraction (XRD) and Fourier-transform infrared (FTIR) spectroscopy, which showed decreased crystallinity with higher filler concentrations. Ultraviolet–visible (UV–Vis) spectroscopy revealed a notable decrease in transmittance and a significant narrowing of both direct (5.25–1.36 eV) and indirect (4.72–0.55 eV) optical bandgaps at 1.85 wt%, attributed to defect-induced band-tail states. An increase in Urbach energy indicated enhanced structural disorder. The films exhibited positive photoconductivity, with photocurrent exceeding the dark current across varying light intensities, and enhanced photosensitivity correlated with both light intensity and nanoparticle content. Dielectric and alternating current (AC) conductivity analyses indicated optimal performance at 0.037 wt% Bi@PbS, while higher concentrations caused nanoparticle agglomeration that impeded charge transport. These findings suggest Bi@PbS-doped PVP/PVA nanocomposites are promising for flexible photodetectors, polymer solar cells, and adaptable optoelectronic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418224"},"PeriodicalIF":2.8,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978661","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}
Pub Date : 2026-01-07DOI: 10.1016/j.physb.2026.418265
Esra Kendir Tekgül
This study reports the synthesis of CoO, FeO, and ZnO as well as their binary and ternary composite thin films on glass substrates via a spin-coating method. The optical, structural, and morphological properties of the films were systematically investigated as a function of the coating layers. X-ray diffraction (XRD) analysis confirmed the formation of cubic CoO, rhombohedral FeO, and hexagonal ZnO phases. UV–Vis spectroscopy revealed that ZnO films retained up to 98% optical transparency. Tauc plot analysis yielded optical band-gap values in the range of 1.9–2.2 ± 0.01 eV for CoO, 2.5–2.8 ± 0.01 eV for FeO, and 2.7–3.2 ± 0.01 eV for ZnO. Binary and ternary composite films exhibited tunable band-gap values intermediate between those of the constituent oxides. These findings demonstrate that thickness and compositional control provide an effective route for tailoring the optical and morphological properties of metal oxide thin films for transparent and optoelectronic coating applications.
{"title":"Facile synthesis of Cobalt Oxide–Iron Oxide–Zinc Oxide thin films on glass: Optical characterization via spin coating","authors":"Esra Kendir Tekgül","doi":"10.1016/j.physb.2026.418265","DOIUrl":"10.1016/j.physb.2026.418265","url":null,"abstract":"<div><div>This study reports the synthesis of CoO, Fe<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>, and ZnO as well as their binary and ternary composite thin films on glass substrates via a spin-coating method. The optical, structural, and morphological properties of the films were systematically investigated as a function of the coating layers. X-ray diffraction (XRD) analysis confirmed the formation of cubic CoO, rhombohedral Fe<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>, and hexagonal ZnO phases. UV–Vis spectroscopy revealed that ZnO films retained up to 98% optical transparency. Tauc plot analysis yielded optical band-gap values in the range of 1.9–2.2 ± 0.01 eV for CoO, 2.5–2.8 ± 0.01 eV for Fe<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>, and 2.7–3.2 ± 0.01 eV for ZnO. Binary and ternary composite films exhibited tunable band-gap values intermediate between those of the constituent oxides. These findings demonstrate that thickness and compositional control provide an effective route for tailoring the optical and morphological properties of metal oxide thin films for transparent and optoelectronic coating applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418265"},"PeriodicalIF":2.8,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940244","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}
Pub Date : 2026-01-06DOI: 10.1016/j.physb.2026.418250
H.E. Atyia , T.T. Abdellateef , E.G. El-Metwally , E.E. Elgarh , A.E. Bekheet
Bulk samples of Se65Te35-xInx (x = 0, 5, 10, and 15) were prepared using the melt-quenching technique, and thin films were subsequently deposited by thermal evaporation. X-ray diffraction confirmed the amorphous nature of the fabricated films. The optical transmission was measured for films with thicknesses ranging from 353 to 1194 nm over the wavelength range of 700–2500 nm. Swanepoel's method was applied to determine the optical constants—refractive index n and extinction coefficient k from the transmission data. The Urbach energy was found to decrease from 120.05 to 53.85 meV with increasing In content. In contrast, the indirect allowed optical band gap increased from 1.241 to 1.471 eV, which is attributed to the enhancement of heteropolar bond energy due to In incorporation. Both optical conductivity σopt and electrical conductivity σelect increased with rising photon energy hν. Other optoelectronic parameters like dielectric constant ε1, dielectric loss ε2, dissipation factor tan δ, skin depth (Sd), relaxation time τ, and the volume VELF and surface SELF energy loss functions exhibited clear dependence on both photon energy and In content for all film samples. Analysis of refractive index dispersion showed that the dispersion energy Ed, static refractive index n0, high-frequency dielectric constant ε∞, and related parameters decrease as the In concentration increases. Linear dispersion relations were further used to determine selected nonlinear optical parameters. Overall, the results demonstrate that the In-modified Se-Te films possess promising optical and optoelectronic characteristics suitable for future device applications. Finally, the results were compared with those reported in previous studies.
{"title":"Impact of indium incorporation on the optical properties of Se65Te35 thin films for optoelectronic applications","authors":"H.E. Atyia , T.T. Abdellateef , E.G. El-Metwally , E.E. Elgarh , A.E. Bekheet","doi":"10.1016/j.physb.2026.418250","DOIUrl":"10.1016/j.physb.2026.418250","url":null,"abstract":"<div><div>Bulk samples of Se<sub>65</sub>Te<sub>35-x</sub>In<sub>x</sub> (x = 0, 5, 10, and 15) were prepared using the melt-quenching technique, and thin films were subsequently deposited by thermal evaporation. X-ray diffraction confirmed the amorphous nature of the fabricated films. The optical transmission <span><math><mrow><mi>T</mi><mrow><mo>(</mo><mi>λ</mi><mo>)</mo></mrow></mrow></math></span> was measured for films with thicknesses ranging from 353 to 1194 nm over the wavelength range of 700–2500 nm. Swanepoel's method was applied to determine the optical constants—refractive index n and extinction coefficient k from the transmission data. The Urbach energy <span><math><mrow><msub><mi>E</mi><mi>u</mi></msub></mrow></math></span> was found to decrease from 120.05 to 53.85 meV with increasing In content. In contrast, the indirect allowed optical band gap <span><math><mrow><msubsup><mi>E</mi><mi>g</mi><mrow><mi>o</mi><mi>p</mi><mi>t</mi></mrow></msubsup></mrow></math></span> increased from 1.241 to 1.471 eV, which is attributed to the enhancement of heteropolar bond energy due to In incorporation. Both optical conductivity σ<sub>opt</sub> and electrical conductivity σ<sub>elect</sub> increased with rising photon energy hν. Other optoelectronic parameters like dielectric constant <em>ε</em><sub>1</sub>, dielectric loss <em>ε</em><sub>2</sub>, dissipation factor tan δ, skin depth (S<sub>d</sub>), relaxation time τ, and the volume VELF and surface SELF energy loss functions exhibited clear dependence on both photon energy and In content for all film samples. Analysis of refractive index dispersion showed that the dispersion energy E<sub>d</sub>, static refractive index n<sub>0</sub>, high-frequency dielectric constant <em>ε</em><sub>∞</sub>, and related parameters decrease as the In concentration increases. Linear dispersion relations were further used to determine selected nonlinear optical parameters. Overall, the results demonstrate that the In-modified Se-Te films possess promising optical and optoelectronic characteristics suitable for future device applications. Finally, the results were compared with those reported in previous studies.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418250"},"PeriodicalIF":2.8,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940237","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}
Pub Date : 2026-01-06DOI: 10.1016/j.physb.2026.418251
Marco A. Tun-Carrillo , Luis G. Daza , Miguel E. Mora-Ramos , Ignacio V. Pérez-Quintana , Román Castro-Rodríguez
Using RF sputtering, we deposited thin films of aluminum doped zinc oxide (AZO) and indium tin oxide (ITO), alternating 12 and 24 consecutive layers of the AZO/ITO sequence (6 and 12 periods, consistent with the Bragg reflector theory). Morphologically, uniform and homogeneous layers and multilayers with thicknesses of approximately 100 nm were observed. Structurally, the AZO exhibits a hexagonal phase of Wurtzite ZnO and the ITO, the cubic structure of In2O3. Optically, the transmittance curves exhibit the typical interference pattern to be expected for this multilayered system, but with the presence of a large valley for the deposits of 6 and 12 periods at around 800 nm. To simulate the experimental optical response, we employed the Transfer Matrix Method in conjunction with a simplified modeling strategy based on adjusting the effective refractive index of the layers. Despite its simplicity, this approach proves to be highly effective, as it indirectly incorporates the influence of more complex physical phenomena such as nanostructuring and non-uniformities in the thin films. This modeling strategy offers a practical and computationally efficient means of bridging the gap between idealized theoretical predictions and the intricate nature of real thin-film structures.
{"title":"Cross-sectional morphology and optical properties of (6, 12)-Period AZO/ITO multilayer thin films","authors":"Marco A. Tun-Carrillo , Luis G. Daza , Miguel E. Mora-Ramos , Ignacio V. Pérez-Quintana , Román Castro-Rodríguez","doi":"10.1016/j.physb.2026.418251","DOIUrl":"10.1016/j.physb.2026.418251","url":null,"abstract":"<div><div>Using RF sputtering, we deposited thin films of aluminum doped zinc oxide (AZO) and indium tin oxide (ITO), alternating 12 and 24 consecutive layers of the AZO/ITO sequence (6 and 12 periods, consistent with the Bragg reflector theory). Morphologically, uniform and homogeneous layers and multilayers with thicknesses of approximately 100 nm were observed. Structurally, the AZO exhibits a hexagonal phase of Wurtzite ZnO and the ITO, the cubic structure of In<sub>2</sub>O<sub>3</sub>. Optically, the transmittance curves exhibit the typical interference pattern to be expected for this multilayered system, but with the presence of a large valley for the deposits of 6 and 12 periods at around 800 nm. To simulate the experimental optical response, we employed the Transfer Matrix Method in conjunction with a simplified modeling strategy based on adjusting the effective refractive index of the layers. Despite its simplicity, this approach proves to be highly effective, as it indirectly incorporates the influence of more complex physical phenomena such as nanostructuring and non-uniformities in the thin films. This modeling strategy offers a practical and computationally efficient means of bridging the gap between idealized theoretical predictions and the intricate nature of real thin-film structures.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418251"},"PeriodicalIF":2.8,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978737","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}
Pub Date : 2026-01-06DOI: 10.1016/j.physb.2026.418261
De-hua Wang , Tian-tian Tang , Bin-hua Chu
Studying the thermodynamic properties of particle in the confinement potential is crucial for advancing both quantum statistical theories and practical applications. In this research, we explore the thermodynamic behavior of a particle subject to a soft confinement potential (V(x) = λ|x|N). By applying the semiclassical quantization condition, we compute the eigen-energy of this system. It is shown that the eigen-energy shows strong sensitivity to the potential parameters λ and N, which in turn significantly affects the thermodynamic properties of this system. Key findings reveal that for a fixed parameter λ (or N), the potential well becomes steeper with the increase of N (or λ). As a result, the partition function, average energy, entropy and heat capacity exhibit a decreasing trend. Specifically, in the low-temperature region, the particle is less affected by the steepness of the well, leading to minimal differences in thermodynamic parameters across different N (or λ). As the temperature increases, particle gains more kinetic energy to overcome the steeper potential barriers and occupy higher energy states, resulting in significant differences in thermodynamic parameters with increasing λ or N. Our results indicate that by adjusting the parameters λ and N in the confinement potential, people can manipulate the thermodynamic properties of the particle in the quantum well. The ability to fine-tune potential parameters to optimize thermal responses is particularly beneficial for the development of quantum technologies and thermodynamic control. This study advances our understanding of the thermodynamic properties of confined quantum systems and facilitates the creation of novel materials and device innovations.
{"title":"Effects of potential parameters on the thermodynamics properties of a softly confined particle","authors":"De-hua Wang , Tian-tian Tang , Bin-hua Chu","doi":"10.1016/j.physb.2026.418261","DOIUrl":"10.1016/j.physb.2026.418261","url":null,"abstract":"<div><div>Studying the thermodynamic properties of particle in the confinement potential is crucial for advancing both quantum statistical theories and practical applications. In this research, we explore the thermodynamic behavior of a particle subject to a soft confinement potential (<em>V</em>(<em>x</em>) = <em>λ</em>|<em>x</em>|<sup><em>N</em></sup>). By applying the semiclassical quantization condition, we compute the eigen-energy of this system. It is shown that the eigen-energy shows strong sensitivity to the potential parameters <em>λ</em> and <em>N</em>, which in turn significantly affects the thermodynamic properties of this system. Key findings reveal that for a fixed parameter <em>λ</em> (or <em>N</em>), the potential well becomes steeper with the increase of <em>N</em> (or <em>λ</em>). As a result, the partition function, average energy, entropy and heat capacity exhibit a decreasing trend. Specifically, in the low-temperature region, the particle is less affected by the steepness of the well, leading to minimal differences in thermodynamic parameters across different <em>N</em> (or <em>λ</em>). As the temperature increases, particle gains more kinetic energy to overcome the steeper potential barriers and occupy higher energy states, resulting in significant differences in thermodynamic parameters with increasing <em>λ</em> or <em>N</em>. Our results indicate that by adjusting the parameters <em>λ</em> and <em>N</em> in the confinement potential, people can manipulate the thermodynamic properties of the particle in the quantum well. The ability to fine-tune potential parameters to optimize thermal responses is particularly beneficial for the development of quantum technologies and thermodynamic control. This study advances our understanding of the thermodynamic properties of confined quantum systems and facilitates the creation of novel materials and device innovations.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418261"},"PeriodicalIF":2.8,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978656","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}
Pub Date : 2026-01-05DOI: 10.1016/j.physb.2025.418219
K. El Kihel , Z. El Fatouaki , A. Tahiri , M. Idiri , M. El Bouziani
First-principles investigation of the hydride perovskites A2VH6 (A = Ca, Sr, Ba) was performed using density functional theory to explore their structural, electronic, mechanical, phononic, optical, and hydrogen storage properties. Structural optimization confirms that all compounds adopt a stable cubic perovskite phase and satisfy mechanical stability criteria. Calculated elastic and mechanical parameters show a strong dependence on the A-site cation, with bulk, shear, and Young's moduli increasing from Ca2VH6 to Ba2VH6, reflecting progressive lattice reinforcement. Ca2VH6 and Sr2VH6 exhibit brittle behavior, while Ba2VH6 approaches ductility, accompanied by increased fragility and slight elastic anisotropy. Electronic structure analysis indicates metallic character for all compounds, dominated by V-3d and H-1s states in the [V H6] octahedra. Hybrid HSE06 spin-polarized calculations reveal a magnetic ground state Sr2VH6, whereas Ca2VH6 and Ba2VH6 remain non-magnetic. Phonon and thermodynamic analyses confirm dynamical stability, while optical properties show significant low-energy absorption and conductivity. Hydrogen storage assessments indicate promising gravimetric capacities of 4.41 %, 2.60 %, and 1.82 % for Ca2VH6, Sr2VH6, and Ba2VH6, respectively, with moderate desorption temperatures near ambient conditions. These results establish A2V H6 hydrides as mechanically stable, electronically conductive, and promising candidates for reversible hydrogen storage applications.
采用密度泛函理论对氢化物型钙钛矿A2VH6 （A = Ca, Sr, Ba）进行了第一性原理研究，探讨了其结构、电子、机械、声子、光学和储氢性能。结构优化证实所有化合物均采用稳定的立方钙钛矿相，满足力学稳定性标准。计算得到的弹性和力学参数对a位阳离子有很强的依赖性，从Ca2VH6到Ba2VH6，体积、剪切和杨氏模量都在增加，反映了晶格的逐步增强。Ca2VH6和Sr2VH6表现为脆性，而Ba2VH6表现为延性，脆性增加，弹性各向异性轻微。电子结构分析表明所有化合物都具有金属性质，在[V H6]八面体中以V-3d和H-1s态为主。混合HSE06的自旋极化计算显示了一个磁性基态Sr2VH6，而Ca2VH6和Ba2VH6仍然是非磁性的。声子和热力学分析证实了其动力学稳定性，而光学性质显示出显著的低能量吸收和导电性。储氢评价表明，Ca2VH6、Sr2VH6和Ba2VH6的重量容量分别为4.41%、2.60%和1.82%，解吸温度接近环境条件。这些结果表明，A2V H6氢化物具有机械稳定性，导电性，是可逆储氢应用的有前途的候选者。
{"title":"Electronic structure, optical, phonon, mechanical, thermodynamic, and hydrogen storage properties of A2VH6 (A = Ca, Sr, Ba) perovskite hydrides by DFT calculations","authors":"K. El Kihel , Z. El Fatouaki , A. Tahiri , M. Idiri , M. El Bouziani","doi":"10.1016/j.physb.2025.418219","DOIUrl":"10.1016/j.physb.2025.418219","url":null,"abstract":"<div><div>First-principles investigation of the hydride perovskites <em>A</em><sub><em>2</em></sub><em>VH</em>6 (<em>A</em> = <em>Ca</em>, <em>Sr</em>, <em>Ba</em>) was performed using density functional theory to explore their structural, electronic, mechanical, phononic, optical, and hydrogen storage properties. Structural optimization confirms that all compounds adopt a stable cubic perovskite phase and satisfy mechanical stability criteria. Calculated elastic and mechanical parameters show a strong dependence on the <em>A</em>-site cation, with bulk, shear, and Young's moduli increasing from <em>Ca</em>2<em>VH</em>6 to <em>Ba</em>2<em>VH</em>6, reflecting progressive lattice reinforcement. <em>Ca</em>2<em>VH</em>6 and <em>Sr</em>2<em>VH</em>6 exhibit brittle behavior, while <em>Ba</em>2<em>VH</em>6 approaches ductility, accompanied by increased fragility and slight elastic anisotropy. Electronic structure analysis indicates metallic character for all compounds, dominated by V-3<em>d</em> and H-1<em>s</em> states in the [<em>V H</em>6] octahedra. Hybrid HSE06 spin-polarized calculations reveal a magnetic ground state <em>Sr</em>2<em>VH</em>6, whereas <em>Ca</em>2<em>VH</em>6 and <em>Ba</em>2<em>VH</em>6 remain non-magnetic. Phonon and thermodynamic analyses confirm dynamical stability, while optical properties show significant low-energy absorption and conductivity. Hydrogen storage assessments indicate promising gravimetric capacities of 4.41 %, 2.60 %, and 1.82 % for <em>Ca</em>2<em>VH</em>6, <em>Sr</em>2<em>VH</em>6, and <em>Ba</em>2<em>VH</em>6, respectively, with moderate desorption temperatures near ambient conditions. These results establish <em>A</em>2<em>V H</em>6 hydrides as mechanically stable, electronically conductive, and promising candidates for reversible hydrogen storage applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418219"},"PeriodicalIF":2.8,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145978668","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}
Pub Date : 2026-01-05DOI: 10.1016/j.physb.2025.418242
Shamik Chakrabarti, A.K. Thakur
Density functional theory study of VSe2, using it as anode in its bulk and pristine form, for mono-valence (Li+/Na+/K+) and bi-valence (Mg+2/Ca+2/Zn+2) ion battery applications has been performed in this work. VSe2 has trigonal structure while after intercalation of cations it converts into a rhombohedral structure. The lattice parameter c, A-Se (Where A is mono-valance or bi-valance cations) bond-lengths vary in proportion to ionic radius of A cations. Simulation of electronic structure predicts that for mono-valence and bi-valence cations AVSe2 are half-metal and semiconductors respectively. Calculation of open circuit voltage predicts that in MgVSe2 and ZnVSe2, the intercalation potential are 1.59–1.69 V and 0.82–0.9 V respectively. However, simulation of diffusion barrier predicts that diffusion barriers are 0.9 and 0.731 eV for Mg+2 and Zn+2, respectively. In this regard, it can be concluded that VSe2 can be used as anode in Mg-ion and Zn-ion battery system most efficiently.
{"title":"Density functional theory calculation for evaluating VSe2 as anode material for mono-valence (Li+/Na+/K+) and bi-valence (Mg+2/Ca+2/Zn+2) ion battery applications","authors":"Shamik Chakrabarti, A.K. Thakur","doi":"10.1016/j.physb.2025.418242","DOIUrl":"10.1016/j.physb.2025.418242","url":null,"abstract":"<div><div>Density functional theory study of VSe<sub>2</sub>, using it as anode in its bulk and pristine form, for mono-valence (Li<sup>+</sup>/Na<sup>+</sup>/K<sup>+</sup>) and bi-valence (Mg<sup>+2</sup>/Ca<sup>+2</sup>/Zn<sup>+2</sup>) ion battery applications has been performed in this work. VSe<sub>2</sub> has trigonal structure while after intercalation of cations it converts into a rhombohedral structure. The lattice parameter c, A-Se (Where A is mono-valance or bi-valance cations) bond-lengths vary in proportion to ionic radius of A cations. Simulation of electronic structure predicts that for mono-valence and bi-valence cations AVSe<sub>2</sub> are half-metal and semiconductors respectively. Calculation of open circuit voltage predicts that in MgVSe<sub>2</sub> and ZnVSe<sub>2,</sub> the intercalation potential are 1.59–1.69 V and 0.82–0.9 V respectively. However, simulation of diffusion barrier predicts that diffusion barriers are 0.9 and 0.731 eV for Mg<sup>+2</sup> and Zn<sup>+2</sup>, respectively. In this regard, it can be concluded that VSe<sub>2</sub> can be used as anode in Mg-ion and Zn-ion battery system most efficiently.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418242"},"PeriodicalIF":2.8,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940305","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}
Pub Date : 2026-01-05DOI: 10.1016/j.physb.2026.418258
Yunxiao Ban , Yuzhen Wu , Liyuan Liu , Cong Ma
TiO2/BaTiO3@SiO2 (TBS) piezoelectric photocatalytic composite particles with quartz sand cores were synthesized via the sol-gel method, and their efficiency and mechanism for tetracycline (TC) degradation were evaluated. The TBS composite achieved an 89 % TC removal rate in simulated wastewater, surpassing TiO2/BaTiO3 by 13.32 % within 60 min. A mathematical model coupling particle hydrodynamics with piezocatalysis was established, providing theoretical guidance for designing environmentally functional materials. This study confirms that loading nanomaterials onto quartz sand enhances piezoelectric response, boosting removal efficiency by 17.75 %. Fourier Transform Infrared Spectroscopy (FT-IR) and Scanning Electron Microscopy (SEM) characterisation revealed that quartz sand carriers bonded with the piezoelectric photocatalytic material via Ti-O-Si chemical bonds, forming a stable composite structure. Free radical scavenging experiments revealed hydroxyl radicals (·OH) contributed approximately 40 % of degradation activity, demonstrating their dominant role. In simulated real wastewater, the composite maintained an 80.2 % TC removal rate, exhibiting promising potential for low-energy water purification.
{"title":"Efficient tetracycline degradation using low-energy driven TiO2/BaTiO3-loaded quartz Sand: Synergistic effects of collision and shear stress","authors":"Yunxiao Ban , Yuzhen Wu , Liyuan Liu , Cong Ma","doi":"10.1016/j.physb.2026.418258","DOIUrl":"10.1016/j.physb.2026.418258","url":null,"abstract":"<div><div>TiO<sub>2</sub>/BaTiO<sub>3</sub>@SiO<sub>2</sub> (TBS) piezoelectric photocatalytic composite particles with quartz sand cores were synthesized via the sol-gel method, and their efficiency and mechanism for tetracycline (TC) degradation were evaluated. The TBS composite achieved an 89 % TC removal rate in simulated wastewater, surpassing TiO<sub>2</sub>/BaTiO<sub>3</sub> by 13.32 % within 60 min. A mathematical model coupling particle hydrodynamics with piezocatalysis was established, providing theoretical guidance for designing environmentally functional materials. This study confirms that loading nanomaterials onto quartz sand enhances piezoelectric response, boosting removal efficiency by 17.75 %. Fourier Transform Infrared Spectroscopy (FT-IR) and Scanning Electron Microscopy (SEM) characterisation revealed that quartz sand carriers bonded with the piezoelectric photocatalytic material via Ti-O-Si chemical bonds, forming a stable composite structure. Free radical scavenging experiments revealed hydroxyl radicals (·OH) contributed approximately 40 % of degradation activity, demonstrating their dominant role. In simulated real wastewater, the composite maintained an 80.2 % TC removal rate, exhibiting promising potential for low-energy water purification.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"726 ","pages":"Article 418258"},"PeriodicalIF":2.8,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940235","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}
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