Pub Date : 2026-01-09DOI: 10.1016/j.ssc.2026.116322
Zhifeng Xin , Tao Wang , Jianyun Lan
The energy density and rate capabilities of metal-ion batteries are fundamentally influenced by the properties of their electrode materials. Consequently, the development of innovative electrode materials is essential for enhancing the overall performance of these batteries. In the present study, first-principles calculations were utilized to conduct a comprehensive investigation into the electrochemical characteristics of monolayer metal VS2 as a prospective anode material for metal-ion batteries. The findings demonstrate that the VS2 monolayer possesses energetic stability. Furthermore, the VS2 monolayer retains its metallic properties both before and after the adsorption of metal ions. The calculated diffusion energy barriers for Mg, Ca, and Zn ions are 0.061 eV, 0.055 eV, and 0.057 eV, respectively. Importantly, the VS2 monolayer exhibits a high theoretical storage capacity of 2769.18 mAh/g alongside a moderate operating voltage, underscoring its suitability for application in metal-ion batteries.
{"title":"Theoretical screening of VS2 monolayer as a promising anode material for metal-ion batteries","authors":"Zhifeng Xin , Tao Wang , Jianyun Lan","doi":"10.1016/j.ssc.2026.116322","DOIUrl":"10.1016/j.ssc.2026.116322","url":null,"abstract":"<div><div>The energy density and rate capabilities of metal-ion batteries are fundamentally influenced by the properties of their electrode materials. Consequently, the development of innovative electrode materials is essential for enhancing the overall performance of these batteries. In the present study, first-principles calculations were utilized to conduct a comprehensive investigation into the electrochemical characteristics of monolayer metal VS<sub>2</sub> as a prospective anode material for metal-ion batteries. The findings demonstrate that the VS<sub>2</sub> monolayer possesses energetic stability. Furthermore, the VS<sub>2</sub> monolayer retains its metallic properties both before and after the adsorption of metal ions. The calculated diffusion energy barriers for Mg, Ca, and Zn ions are 0.061 eV, 0.055 eV, and 0.057 eV, respectively. Importantly, the VS<sub>2</sub> monolayer exhibits a high theoretical storage capacity of 2769.18 mAh/g alongside a moderate operating voltage, underscoring its suitability for application in metal-ion batteries.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116322"},"PeriodicalIF":2.4,"publicationDate":"2026-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145972966","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2026-01-09DOI: 10.1016/j.ssc.2026.116323
Yangzhou Du, Xinpeng Na, Xin Wang, Yong Li, Lingwei Li
We herein experimentally investigated the glassy formation ability (GFA), magnetic transition, and low-temperature magnetocaloric (MC) performances of the melt-spun amorphous Ho30Gd30Ni20Cu20 ribbon. We found that the Ho30Gd30Ni20Cu20 ribbon exhibits excellent GFA and undergoes a typical second-order magnetic transition around 67 K from paramagnetic to ferromagnetic state. Additionally, considerable reversible MC effect in amorphous Ho30Gd30Ni20Cu20 ribbon over a wide temperature range have been realized. The MC parameters of maximum magnetic entropy changes, refrigerant capacity, and temperature-averaged entropy changes (20 K-lift) under magnetic field variations of 0–3/0–7 T are identified as 5.14/10.35 J/kgK, 310.46/736.95 J/kgK, and 5.00/10.10 J/kg, respectively. These values are comparable to those of recently acquired amorphous RE-incorporated MC materials with notable low-temperature performances, making the amorphous Ho30Gd30Ni20Cu20 ribbon of interest for cooling applications.
{"title":"Glassy formation ability, magnetic transition and low-temperature magnetocaloric performances of amorphous Ho30Gd30Ni20Cu20 ribbon","authors":"Yangzhou Du, Xinpeng Na, Xin Wang, Yong Li, Lingwei Li","doi":"10.1016/j.ssc.2026.116323","DOIUrl":"10.1016/j.ssc.2026.116323","url":null,"abstract":"<div><div>We herein experimentally investigated the glassy formation ability (GFA), magnetic transition, and low-temperature magnetocaloric (MC) performances of the melt-spun amorphous Ho<sub>30</sub>Gd<sub>30</sub>Ni<sub>20</sub>Cu<sub>20</sub> ribbon. We found that the Ho<sub>30</sub>Gd<sub>30</sub>Ni<sub>20</sub>Cu<sub>20</sub> ribbon exhibits excellent GFA and undergoes a typical second-order magnetic transition around 67 K from paramagnetic to ferromagnetic state. Additionally, considerable reversible MC effect in amorphous Ho<sub>30</sub>Gd<sub>30</sub>Ni<sub>20</sub>Cu<sub>20</sub> ribbon over a wide temperature range have been realized. The MC parameters of maximum magnetic entropy changes, refrigerant capacity, and temperature-averaged entropy changes (20 K-lift) under magnetic field variations of 0–3/0–7 T are identified as 5.14/10.35 J/kgK, 310.46/736.95 J/kgK, and 5.00/10.10 J/kg, respectively. These values are comparable to those of recently acquired amorphous <em>RE</em>-incorporated MC materials with notable low-temperature performances, making the amorphous Ho<sub>30</sub>Gd<sub>30</sub>Ni<sub>20</sub>Cu<sub>20</sub> ribbon of interest for cooling applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116323"},"PeriodicalIF":2.4,"publicationDate":"2026-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
<div><div>The potential advancements of machine learning (ML) along with SCAPS-1D tool has offered a framework to predict and identify the stable perovskite based solar cell structures with optimized performances. In this study, investigates the effect of hole transport layer (HTL) (<span><math><mrow><mtext>CsSn</mtext><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span>, Spiro-OMeTAD and <span><math><mrow><mtext>CIS</mtext></mrow></math></span>) on the performance of <span><math><mrow><mtext>FTO</mtext><mo>/</mo><mtext>Sn</mtext><msub><mi>O</mi><mn>2</mn></msub><mo>/</mo><mtext>Absorber</mtext><mspace></mspace><mtext>layer</mtext><mrow><mo>(</mo><mtext>AL</mtext><mo>)</mo></mrow><mo>/</mo><mtext>HTL</mtext><mo>/</mo><mtext>Au</mtext></mrow></math></span> perovskite solar cell (PSC). In the structure, the absorber layers (MASnI<sub>3</sub>, CsPbI<sub>3</sub>, FAPbI<sub>3</sub> and MAPbI<sub>3</sub>) act as insulating layer while <span><math><mrow><mtext>Sn</mtext><msub><mi>O</mi><mn>2</mn></msub></mrow></math></span> employed as electron transport layer. The study focused to optimize the suitable hole transport layer and absorption layer among others on the basis of performance matrices includes layer thickness, bulk defect and doping density. The optimal power conversion efficiency (PCE) of 24.01 % has achieved for the solar cell structure <span><math><mrow><mtext>FTO</mtext><mo>/</mo><mtext>Sn</mtext><msub><mi>O</mi><mn>2</mn></msub><mrow><mrow><mo>(</mo><mrow><mn>90</mn><mspace></mspace><mtext>nm</mtext></mrow><mo>)</mo></mrow><mo>/</mo><mtext>FAPb</mtext></mrow><msub><mi>I</mi><mn>3</mn></msub><mrow><mrow><mo>(</mo><mrow><mn>530</mn><mspace></mspace><mtext>nm</mtext></mrow><mo>)</mo></mrow><mo>/</mo><mtext>CsSn</mtext></mrow><msub><mi>I</mi><mn>3</mn></msub><mrow><mrow><mo>(</mo><mrow><mn>220</mn><mspace></mspace><mtext>nm</mtext></mrow><mo>)</mo></mrow><mo>/</mo><mtext>Au</mtext></mrow></mrow></math></span> with HTL thickness of 220 nm, bulk defect density of 10<sup>17</sup> as well as doping concentration of 10<sup>19</sup>. In addition, the toxic absorption layer of <span><math><mrow><mtext>FAPb</mtext><msub><mi>I</mi><mn>3</mn></msub><mrow><mo>(</mo><mrow><mn>530</mn><mspace></mspace><mtext>nm</mtext></mrow><mo>)</mo></mrow></mrow></math></span> has replaced by non-toxic, eco-friendly <span><math><mrow><mtext>MASn</mtext><msub><mi>I</mi><mn>3</mn></msub><mrow><mo>(</mo><mrow><mn>530</mn><mspace></mspace><mtext>nm</mtext></mrow><mo>)</mo></mrow></mrow></math></span> with same doping concentration as well as defect density and obtained a power conversion efficiency (PCE) = 26.70 %, short circuit current density (<span><math><mrow><msub><mi>J</mi><mtext>SC</mtext></msub></mrow></math></span>) = 33.41 mA/cm<sup>2</sup>, open circuit voltage (<span><math><mrow><msub><mi>V</mi><mtext>OC</mtext></msub></mrow></math></span>) = 0.9825 V and fill factor (FF) = 80.20 %. A machine learning (ML) approach (Random Forest Regression) has utilized to ob
{"title":"Random forest algorithm assisted ML modelling of perovskite solar cell: Optimization of HTL and absorber layer with efficiency more than 26 %","authors":"Deepak Kumar Singh , Alok Kumar Patel , Vaibhava Srivastava , Saurabh Gupta , Prem Chand Yadava","doi":"10.1016/j.ssc.2026.116320","DOIUrl":"10.1016/j.ssc.2026.116320","url":null,"abstract":"<div><div>The potential advancements of machine learning (ML) along with SCAPS-1D tool has offered a framework to predict and identify the stable perovskite based solar cell structures with optimized performances. In this study, investigates the effect of hole transport layer (HTL) (<span><math><mrow><mtext>CsSn</mtext><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span>, Spiro-OMeTAD and <span><math><mrow><mtext>CIS</mtext></mrow></math></span>) on the performance of <span><math><mrow><mtext>FTO</mtext><mo>/</mo><mtext>Sn</mtext><msub><mi>O</mi><mn>2</mn></msub><mo>/</mo><mtext>Absorber</mtext><mspace></mspace><mtext>layer</mtext><mrow><mo>(</mo><mtext>AL</mtext><mo>)</mo></mrow><mo>/</mo><mtext>HTL</mtext><mo>/</mo><mtext>Au</mtext></mrow></math></span> perovskite solar cell (PSC). In the structure, the absorber layers (MASnI<sub>3</sub>, CsPbI<sub>3</sub>, FAPbI<sub>3</sub> and MAPbI<sub>3</sub>) act as insulating layer while <span><math><mrow><mtext>Sn</mtext><msub><mi>O</mi><mn>2</mn></msub></mrow></math></span> employed as electron transport layer. The study focused to optimize the suitable hole transport layer and absorption layer among others on the basis of performance matrices includes layer thickness, bulk defect and doping density. The optimal power conversion efficiency (PCE) of 24.01 % has achieved for the solar cell structure <span><math><mrow><mtext>FTO</mtext><mo>/</mo><mtext>Sn</mtext><msub><mi>O</mi><mn>2</mn></msub><mrow><mrow><mo>(</mo><mrow><mn>90</mn><mspace></mspace><mtext>nm</mtext></mrow><mo>)</mo></mrow><mo>/</mo><mtext>FAPb</mtext></mrow><msub><mi>I</mi><mn>3</mn></msub><mrow><mrow><mo>(</mo><mrow><mn>530</mn><mspace></mspace><mtext>nm</mtext></mrow><mo>)</mo></mrow><mo>/</mo><mtext>CsSn</mtext></mrow><msub><mi>I</mi><mn>3</mn></msub><mrow><mrow><mo>(</mo><mrow><mn>220</mn><mspace></mspace><mtext>nm</mtext></mrow><mo>)</mo></mrow><mo>/</mo><mtext>Au</mtext></mrow></mrow></math></span> with HTL thickness of 220 nm, bulk defect density of 10<sup>17</sup> as well as doping concentration of 10<sup>19</sup>. In addition, the toxic absorption layer of <span><math><mrow><mtext>FAPb</mtext><msub><mi>I</mi><mn>3</mn></msub><mrow><mo>(</mo><mrow><mn>530</mn><mspace></mspace><mtext>nm</mtext></mrow><mo>)</mo></mrow></mrow></math></span> has replaced by non-toxic, eco-friendly <span><math><mrow><mtext>MASn</mtext><msub><mi>I</mi><mn>3</mn></msub><mrow><mo>(</mo><mrow><mn>530</mn><mspace></mspace><mtext>nm</mtext></mrow><mo>)</mo></mrow></mrow></math></span> with same doping concentration as well as defect density and obtained a power conversion efficiency (PCE) = 26.70 %, short circuit current density (<span><math><mrow><msub><mi>J</mi><mtext>SC</mtext></msub></mrow></math></span>) = 33.41 mA/cm<sup>2</sup>, open circuit voltage (<span><math><mrow><msub><mi>V</mi><mtext>OC</mtext></msub></mrow></math></span>) = 0.9825 V and fill factor (FF) = 80.20 %. A machine learning (ML) approach (Random Forest Regression) has utilized to ob","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116320"},"PeriodicalIF":2.4,"publicationDate":"2026-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145972965","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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.ssc.2025.116304
S. Gouthamsri , M. Dhamodhara Naidu , Madala Suguna , R. Santhosh Kumar , P.V. Prasanna Kumar , M. Gnana Kiran , A.V. Padmavathi , Simhadri Raju Juvvala , Kollapudi Sreenivasulu
Infrared imaging, detection, alarm systems, and advancements in smart home technologies are among the lesser-known applications of infrared detectors made from lead-free ceramics. However, a key challenge in improving the performance of ceramics based on sodium bismuth titanate (NBT) is the trade-off between their relatively high depolarization temperature (Td) (ferroelectric to antiferroelectric) and large room-temperature pyroelectric coefficient (p). To address this issue, potassium niobate (KNb) has been incorporated into sodium potassium bismuth titanate (NKBT) ceramics, where it forms a solid solution. This modification breaks the spatial inversion symmetry of the NKBT ceramics and enhances the hybridization between Bi-O, ultimately inducing ferroelectric distortion and leading to increased polarization. Additionally, the incorporation of KNb improves the overall stability of the ceramics and contributes to the close packing of the structure, thereby maintaining the high depolarization temperature. For the ceramics, the room-temperature pyroelectric coefficient increases significantly with KNb content, rising from 3.42 × 10−4 C m−2 K−1 for x = 0.15 to 16.28 × 10−4 C m−2 K−1 for x = 0.20, while maintaining a high depolarization temperature of 219 °C. The ceramic with also demonstrates exceptional figures of merit (FOMs) for pyroelectric performance, including Fi = 15.54 × 10−10 mV−1, Fv = 11.53 × 10−2 m2 C−1, and Fd = 39.83 μPa−1/2. These excellent pyroelectric properties and FOM values suggest that these lead free systems are promising candidates for the development of high-performance, lead-free pyroelectric infrared detectors.
{"title":"Exceptional pyroelectric performances in infrared detectors employing NKBT-KNb lead-free ceramics","authors":"S. Gouthamsri , M. Dhamodhara Naidu , Madala Suguna , R. Santhosh Kumar , P.V. Prasanna Kumar , M. Gnana Kiran , A.V. Padmavathi , Simhadri Raju Juvvala , Kollapudi Sreenivasulu","doi":"10.1016/j.ssc.2025.116304","DOIUrl":"10.1016/j.ssc.2025.116304","url":null,"abstract":"<div><div>Infrared imaging, detection, alarm systems, and advancements in smart home technologies are among the lesser-known applications of infrared detectors made from lead-free ceramics. However, a key challenge in improving the performance of ceramics based on sodium bismuth titanate (NBT) is the trade-off between their relatively high depolarization temperature (T<sub>d</sub>) (<em>ferroelectric to antiferroelectric</em>) and large room-temperature pyroelectric coefficient (<em>p</em>). To address this issue, potassium niobate (KNb) has been incorporated into sodium potassium bismuth titanate (NKBT) ceramics, where it forms a solid solution. This modification breaks the spatial inversion symmetry of the NKBT ceramics and enhances the hybridization between Bi-O, ultimately inducing ferroelectric distortion and leading to increased polarization. Additionally, the incorporation of KNb improves the overall stability of the <span><math><mrow><mrow><mo>(</mo><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow><mo>)</mo></mrow><msub><mrow><mi>N</mi><mi>a</mi></mrow><mn>0.25</mn></msub><msub><mi>K</mi><mn>0.25</mn></msub><msub><mrow><mi>B</mi><mi>i</mi></mrow><mn>0.5</mn></msub><mi>T</mi><mi>i</mi><mspace></mspace><msub><mi>O</mi><mn>3</mn></msub><mo>−</mo><mi>x</mi><mi>K</mi><mi>N</mi><mi>b</mi><msub><mi>O</mi><mn>3</mn></msub><mo>:</mo><mrow><mo>(</mo><mrow><mi>x</mi><mo>=</mo><mn>0.15</mn><mspace></mspace><mo>&</mo><mspace></mspace><mi>x</mi><mo>=</mo><mn>0.20</mn></mrow><mo>)</mo></mrow></mrow></math></span> ceramics and contributes to the close packing of the structure, thereby maintaining the high depolarization temperature. For the <span><math><mrow><mrow><mo>(</mo><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow><mo>)</mo></mrow><mi>N</mi><mi>K</mi><mi>B</mi><mi>T</mi><mo>−</mo><mi>x</mi><mi>K</mi><mi>N</mi><mi>b</mi></mrow></math></span> ceramics, the room-temperature pyroelectric coefficient increases significantly with KNb content, rising from 3.42 × 10<sup>−4</sup> C m<sup>−2</sup> K<sup>−1</sup> for <em>x</em> = 0.15 to 16.28 × 10<sup>−4</sup> C m<sup>−2</sup> K<sup>−1</sup> for <em>x</em> = 0.20, while maintaining a high depolarization temperature of 219 °C. The ceramic with <span><math><mrow><mo>(</mo><mrow><mspace></mspace><mi>x</mi><mo>=</mo><mn>0.20</mn></mrow><mo>)</mo></mrow></math></span> also demonstrates exceptional figures of merit (FOMs) for pyroelectric performance, including F<sub><em>i</em></sub> = 15.54 × 10<sup>−10</sup> mV<sup>−1</sup>, F<em>v</em> = 11.53 × 10<sup>−2</sup> m<sup>2</sup> C<sup>−1</sup>, and F<sub><em>d</em></sub> = 39.83 μPa<sup>−1/2</sup>. These excellent pyroelectric properties and FOM values suggest that these lead free systems are promising candidates for the development of high-performance, lead-free pyroelectric infrared detectors.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116304"},"PeriodicalIF":2.4,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145972967","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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.ssc.2026.116313
Weiwei Sha , Junju Zhang , Li Li , Yi Cai , Guanghui Hao
Vacuum channel GaAs photocathode assemblies, mainly known for their high emission current and enhanced structural stability, are capable of meeting the emission current requirements for specific terahertz vacuum devices. They commonly serve as a valuable reference for designing electron sources in both terahertz vacuum applications and large-scale scientific instruments. The geometries of the channels vary significantly, and to explore the impact of various channel designs on electron emission performance, this investigation employs CST simulation software to model and analyze the electron emission characteristics of five distinct channel geometries: rectangular, inverted trapezoidal, inverted triangular, trapezoidal, and arc-shaped channel structures. The simulation results indicate that the configuration of vacuum channel structures markedly influences collection efficiency. The arc-shaped channel structure exhibits the highest collection efficiency of 98.34 %, demonstrating a strong emission capability. Additionally, the concept of average emission angle is introduced to further characterize the emission performance of the cathode assembly. The inverted triangular channel surface presents the largest average emission angle of 22.1996°, although it exhibits the lowest collection current of 0.0067 mA, suggesting a relatively weaker emission capability. The insights garnered from this investigation lay a solid foundation for the surface process design of GaAs-based photocathodes.
{"title":"An in-depth study of the impact of diverse vacuum channel geometries on enhancing photoelectron emission performance in photocathodes","authors":"Weiwei Sha , Junju Zhang , Li Li , Yi Cai , Guanghui Hao","doi":"10.1016/j.ssc.2026.116313","DOIUrl":"10.1016/j.ssc.2026.116313","url":null,"abstract":"<div><div>Vacuum channel GaAs photocathode assemblies, mainly known for their high emission current and enhanced structural stability, are capable of meeting the emission current requirements for specific terahertz vacuum devices. They commonly serve as a valuable reference for designing electron sources in both terahertz vacuum applications and large-scale scientific instruments. The geometries of the channels vary significantly, and to explore the impact of various channel designs on electron emission performance, this investigation employs CST simulation software to model and analyze the electron emission characteristics of five distinct channel geometries: rectangular, inverted trapezoidal, inverted triangular, trapezoidal, and arc-shaped channel structures. The simulation results indicate that the configuration of vacuum channel structures markedly influences collection efficiency. The arc-shaped channel structure exhibits the highest collection efficiency of 98.34 %, demonstrating a strong emission capability. Additionally, the concept of average emission angle is introduced to further characterize the emission performance of the cathode assembly. The inverted triangular channel surface presents the largest average emission angle of 22.1996°, although it exhibits the lowest collection current of 0.0067 mA, suggesting a relatively weaker emission capability. The insights garnered from this investigation lay a solid foundation for the surface process design of GaAs-based photocathodes.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116313"},"PeriodicalIF":2.4,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
The comparative physicochemical, optoelectronic, ferroelectric, and biological characteristics of cerium oxide nanoparticles produced by chemical and green methods are the main focus of this study. While chemical synthesis (C-CeO2-NPs) used ammonium hydroxide (NH4OH) via a simple precipitation process, green synthesis (G-CeO2-NPs) used an aqueous leaf extract of Ocimum sanctum (tulsi) as a natural reducing and capping agent. Using a variety of sophisticated characterization techniques, the resultant nanoparticles' physicochemical properties, optoelectronic behavior, stability, and ferroelectric performance were methodically examined. To evaluate the effectiveness of both fabrication methods, a comparative analysis of the synthesis yield was also carried out. Thermal analysis show that organically capped nanoparticles undergo more efficient dehydration and stabilization processes at reduced temperatures. XRD measurement show that increase in crystallite size due to flavonoid and other molecules in green synthesised CeO2. FTIR confirms the Ce-O bond stretching, hence confirming the formation. Optical studies show the effect of green synthesis of the band gap and its applications in photocatalytic industries. DLS measurement and with their favorable zeta potential values and improved colloidal stability, green-synthesised CeO2 nanoparticles show great promise for use in biological applications. Green-synthesised cerium oxide shows somewhat improved ferroelectric behavior. Antioxidant experiments showed that green-synthesised CeO2-NPs have better antioxidant capability than their chemically synthesised counterparts. Both chemically and green-synthesised CeO2-NPs demonstrated strong functional performance overall, but the green-synthesised nanoparticles outperformed the chemically synthesised ones, providing better-tuned properties for biomedical, electronic, and photocatalytic applications, as well as higher biological activity, lower toxicity, and eco-friendly behaviour.
{"title":"Green vs. chemical cerium oxide nanoparticles (CeO2-NPs): Integrated assessment of synthesis pathways, structural properties, ferroelectric behavior, and biomedical applications","authors":"Ramprit Baitha , Anil Kumar Das , Sujit Kumar , Monalisa , Aniket Manash","doi":"10.1016/j.ssc.2025.116309","DOIUrl":"10.1016/j.ssc.2025.116309","url":null,"abstract":"<div><div>The comparative physicochemical, optoelectronic, ferroelectric, and biological characteristics of cerium oxide nanoparticles produced by chemical and green methods are the main focus of this study. While chemical synthesis (C-CeO<sub>2</sub>-NPs) used ammonium hydroxide (NH<sub>4</sub>OH) via a simple precipitation process, green synthesis (G-CeO<sub>2</sub>-NPs) used an aqueous leaf extract of <em>Ocimum sanctum</em> (tulsi) as a natural reducing and capping agent. Using a variety of sophisticated characterization techniques, the resultant nanoparticles' physicochemical properties, optoelectronic behavior, stability, and ferroelectric performance were methodically examined. To evaluate the effectiveness of both fabrication methods, a comparative analysis of the synthesis yield was also carried out. Thermal analysis show that organically capped nanoparticles undergo more efficient dehydration and stabilization processes at reduced temperatures. XRD measurement show that increase in crystallite size due to flavonoid and other molecules in green synthesised CeO<sub>2</sub>. FTIR confirms the Ce-O bond stretching, hence confirming the formation. Optical studies show the effect of green synthesis of the band gap and its applications in photocatalytic industries. DLS measurement and with their favorable zeta potential values and improved colloidal stability, green-synthesised CeO<sub>2</sub> nanoparticles show great promise for use in biological applications. Green-synthesised cerium oxide shows somewhat improved ferroelectric behavior. Antioxidant experiments showed that green-synthesised CeO<sub>2</sub>-NPs have better antioxidant capability than their chemically synthesised counterparts. Both chemically and green-synthesised CeO<sub>2</sub>-NPs demonstrated strong functional performance overall, but the green-synthesised nanoparticles outperformed the chemically synthesised ones, providing better-tuned properties for biomedical, electronic, and photocatalytic applications, as well as higher biological activity, lower toxicity, and eco-friendly behaviour.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116309"},"PeriodicalIF":2.4,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145972809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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.ssc.2026.116319
Yanan Li , Xuejiao Wu , Jidong Deng , Jinbao Zhang
Despite its promise as a lead-free alternative, the practical application of CsAgBiBr in optoelectronics is limited by its wide band gap and detrimental intrinsic defects. To overcome these challenges, we synthesized CsAgBi0.5Fe0.5Br single crystals via a modified hydrothermal method. While both pristine and Fe-doped crystals undergo a structural phase transition near 125 K, Fe incorporation fundamentally alters its impact. The dopant simultaneously narrows the band gap in the high-temperature phase and suppresses the associated cryogenic structural instability. Our optical and X-ray structural studies establish Fe doping as a powerful strategy for tailoring the properties of CsAgBiBr, advancing its potential for high-performance, low-temperature optoelectronic and spintronic devices.
{"title":"Fe-doping-induced band structure modification and cryogenic phase stability in Cs2AgBiBr6 single crystals","authors":"Yanan Li , Xuejiao Wu , Jidong Deng , Jinbao Zhang","doi":"10.1016/j.ssc.2026.116319","DOIUrl":"10.1016/j.ssc.2026.116319","url":null,"abstract":"<div><div>Despite its promise as a lead-free alternative, the practical application of Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>AgBiBr<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> in optoelectronics is limited by its wide band gap and detrimental intrinsic defects. To overcome these challenges, we synthesized Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>AgBi<sub>0.5</sub>Fe<sub>0.5</sub>Br<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> single crystals via a modified hydrothermal method. While both pristine and Fe-doped crystals undergo a structural phase transition near 125 K, Fe incorporation fundamentally alters its impact. The dopant simultaneously narrows the band gap in the high-temperature phase and suppresses the associated cryogenic structural instability. Our optical and X-ray structural studies establish Fe doping as a powerful strategy for tailoring the properties of Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>AgBiBr<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>, advancing its potential for high-performance, low-temperature optoelectronic and spintronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116319"},"PeriodicalIF":2.4,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
This study presents a comprehensive investigation of the structural, electronic, elastic, mechanical, and optical properties of lead-free Ba3AsI3 perovskite using density functional theory (DFT) and many-body perturbation theory (MBPT) within the G0W0 approximation and Bethe-Salpeter equation (BSE). Our DFT result shows that the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with spin-orbit coupling (SOC) accurately reproduces the experimental lattice parameter, confirming the reliability of our computational approach. Using G0W0 calculations, we established that Ba3AsI3 is a direct bandgap material with a bandgap energy of 1.41 eV, making it highly suitable for optoelectronic applications. The calculated elastic constants and mechanical properties confirm the mechanical stability and brittle nature of Ba3AsI3. The calculated optical properties evaluated with BSE to account for electron-hole interactions reveal a redshift in the optical absorption spectrum, showing a prominent excitonic peak at 1.37 eV and a binding energy of 0.0237 eV. The absorption coefficient spectrum exhibits a strong absorption peak in the visible region, demonstrating the potential of Ba3AsI3 as a highly efficient absorber. The calculated electron energy loss function shows a maximum peak at 9.4 eV (G0W0+RPA) and 8.0 eV (G0W0+BSE), indicating energy loss due to inelastic interactions. The close agreement of our results with available theoretical and experimental data validates the accuracy and reliability of our computational approach. Overall, this study provides a comprehensive understanding of the physical properties of Ba3AsI3, laying a solid foundation for the design and optimization of Ba3AsI3-based devices for efficient solar energy harvesting and optoelectronic applications.
本研究利用密度泛函理论（DFT）和多体微扰理论（MBPT）在G0W0近似和Bethe-Salpeter方程（BSE）下对无铅Ba3AsI3钙钛矿的结构、电子、弹性、力学和光学性质进行了全面的研究。我们的DFT结果表明，带有自旋轨道耦合（SOC）的Perdew-Burke-Ernzerhof （PBE）交换相关泛函准确地再现了实验晶格参数，证实了我们的计算方法的可靠性。通过G0W0计算，我们确定Ba3AsI3是一种直接带隙材料，带隙能量为1.41 eV，非常适合光电应用。计算得到的弹性常数和力学性能证实了Ba3AsI3的力学稳定性和脆性。计算得到的光学性质用BSE评估以解释电子-空穴相互作用，结果显示在光学吸收光谱中出现了红移，在1.37 eV处显示出一个突出的激子峰，结合能为0.0237 eV。吸收系数谱在可见光区有很强的吸收峰，证明了Ba3AsI3作为高效吸收剂的潜力。计算得到的电子能量损失函数在9.4 eV （G0W0+RPA）和8.0 eV （G0W0+BSE）处有最大峰值，表明非弹性相互作用导致的能量损失。我们的结果与现有的理论和实验数据非常吻合，验证了我们计算方法的准确性和可靠性。总体而言，本研究全面了解了Ba3AsI3的物理性质，为设计和优化基于Ba3AsI3的高效太阳能收集和光电子应用器件奠定了坚实的基础。
{"title":"Highly accurate first-principles G0W0+BSE investigation of structural, elastic, mechanical, electronic and optical properties of Ba3AsI3 perovskite for solar energy harvesting","authors":"Y.A. Sade , G. Babaji , Abdullahi Lawal , A.S. Gidado","doi":"10.1016/j.ssc.2026.116316","DOIUrl":"10.1016/j.ssc.2026.116316","url":null,"abstract":"<div><div>This study presents a comprehensive investigation of the structural, electronic, elastic, mechanical, and optical properties of lead-free Ba<sub>3</sub>AsI<sub>3</sub> perovskite using density functional theory (DFT) and many-body perturbation theory (MBPT) within the G<sub>0</sub>W<sub>0</sub> approximation and Bethe-Salpeter equation (BSE). Our DFT result shows that the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with spin-orbit coupling (SOC) accurately reproduces the experimental lattice parameter, confirming the reliability of our computational approach. Using G<sub>0</sub>W<sub>0</sub> calculations, we established that Ba<sub>3</sub>AsI<sub>3</sub> is a direct bandgap material with a bandgap energy of 1.41 eV, making it highly suitable for optoelectronic applications. The calculated elastic constants and mechanical properties confirm the mechanical stability and brittle nature of Ba<sub>3</sub>AsI<sub>3.</sub> The calculated optical properties evaluated with BSE to account for electron-hole interactions reveal a redshift in the optical absorption spectrum, showing a prominent excitonic peak at 1.37 eV and a binding energy of 0.0237 eV. The absorption coefficient spectrum exhibits a strong absorption peak in the visible region, demonstrating the potential of Ba<sub>3</sub>AsI<sub>3</sub> as a highly efficient absorber. The calculated electron energy loss function shows a maximum peak at 9.4 eV (G<sub>0</sub>W<sub>0</sub>+RPA) and 8.0 eV (G<sub>0</sub>W<sub>0</sub>+BSE), indicating energy loss due to inelastic interactions. The close agreement of our results with available theoretical and experimental data validates the accuracy and reliability of our computational approach. Overall, this study provides a comprehensive understanding of the physical properties of Ba<sub>3</sub>AsI<sub>3</sub>, laying a solid foundation for the design and optimization of Ba3AsI3-based devices for efficient solar energy harvesting and optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116316"},"PeriodicalIF":2.4,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921158","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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.ssc.2026.116318
Navinder Singh
We present a calculation of the imaginary part of the polarizability of a Wigner crystal using the Fluctuation–Dissipation theorem. The oscillations of the localized electrons about their equilibrium positions are treated in the harmonic approximation and the electric dipole-moment–dipole-moment correlator is computed by a normal mode expansion. The amplitudes and phases of the different normal modes are assumed to be statistically independent. In the first case, polarizability is computed in the high temperature limit, (here, is the Wigner frequency, analogous to the Debye frequency of the phonon case). In the second case, a general expression (valid both at high and low temperature limits) is obtained using a phenomenological damping model. The connection between our general expression and that of the Lorentz oscillator model is discussed. It turns out that the Wigner crystal would be transparent for applied frequencies greater than the Wigner frequency. A standard ellipsometry set-up can test the predictions of the theory.
{"title":"Polarizability of a Wigner crystal","authors":"Navinder Singh","doi":"10.1016/j.ssc.2026.116318","DOIUrl":"10.1016/j.ssc.2026.116318","url":null,"abstract":"<div><div>We present a calculation of the imaginary part of the polarizability of a Wigner crystal using the Fluctuation–Dissipation theorem. The oscillations of the localized electrons about their equilibrium positions are treated in the harmonic approximation and the electric dipole-moment–dipole-moment correlator is computed by a normal mode expansion. The amplitudes and phases of the different normal modes are assumed to be statistically independent. In the first case, polarizability is computed in the high temperature limit, <span><math><mrow><msub><mrow><mi>k</mi></mrow><mrow><mi>B</mi></mrow></msub><mi>T</mi><mo>></mo><mo>></mo><mo>ħ</mo><msub><mrow><mi>Ω</mi></mrow><mrow><mi>W</mi></mrow></msub></mrow></math></span> (here, <span><math><msub><mrow><mi>Ω</mi></mrow><mrow><mi>W</mi></mrow></msub></math></span> is the Wigner frequency, analogous to the Debye frequency of the phonon case). In the second case, a general expression (valid both at high and low temperature limits) is obtained using a phenomenological damping model. The connection between our general expression and that of the Lorentz oscillator model is discussed. It turns out that the Wigner crystal would be transparent for applied frequencies greater than the Wigner frequency. A standard ellipsometry set-up can test the predictions of the theory.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116318"},"PeriodicalIF":2.4,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
In this work, nickel-based spinel oxides with the general formula NiB2O4 (B = Co, Fe, and Al) were synthesized via a facile combustion method to explore the role of B-site cations in tuning their physical and photocatalytic behavior. The main properties and oxidation states of the samples were comprehensively examined using various characterization tools, including X-ray diffraction (XRD), scanning electron microscopy with energy-dispersive spectroscopy (SEM-EDS), UV–visible spectroscopy, and X-ray photoelectron spectroscopy (XPS). The structural study by XRD affirmed the formation of crystal spinel phases for NiCo2O4, NiFe2O4 and NiAl2O4 with a mean crystallite size between 22 and 44 nm. Morphological SEM images well defined the spherical and nanosized grain crystals for all the samples. BET analysis further indicated that NiFe2O4 possesses a high specific surface area of 78 m2 g−1 and a pore width of 11.5 nm. The optical results showed that the obtained samples have an energy bandgap (Eg) value of 2.25, 1.73, and 2.24 eV for NiCo2O4, NiFe2O4, and NiAl2O4, respectively. The synthesized spinel oxides were evaluated as photocatalysts under UV light for the degradation of methylene blue dye (MB) and 4-nitrophenol(4-NP). The photodegradation results show that NiFe2O4 spinel exhibits the high rates with an efficiency of 86.65 % for MB within 80 min and a conversion rate of 70 % for 4-NP in only 15 min.
{"title":"Comparative study of NiB2O4 (B = Co, Fe, and Al) spinel nanoparticles: Structural, morphological, optical, and photocatalytic properties","authors":"Soumaia Khaldi , Abdelfattah Allaoui , Louiza Zenkhri , Safa Besra , Ece Tugba Saka , Cagla Akkol , Hakim Belkhalfa","doi":"10.1016/j.ssc.2025.116307","DOIUrl":"10.1016/j.ssc.2025.116307","url":null,"abstract":"<div><div>In this work, nickel-based spinel oxides with the general formula NiB<sub>2</sub>O<sub>4</sub> (B = Co, Fe, and Al) were synthesized via a facile combustion method to explore the role of B-site cations in tuning their physical and photocatalytic behavior. The main properties and oxidation states of the samples were comprehensively examined using various characterization tools, including X-ray diffraction (XRD), scanning electron microscopy with energy-dispersive spectroscopy (SEM-EDS), UV–visible spectroscopy, and X-ray photoelectron spectroscopy (XPS). The structural study by XRD affirmed the formation of crystal spinel phases for NiCo<sub>2</sub>O<sub>4</sub>, NiFe<sub>2</sub>O<sub>4</sub> and NiAl<sub>2</sub>O<sub>4</sub> with a mean crystallite size between 22 and 44 nm. Morphological SEM images well defined the spherical and nanosized grain crystals for all the samples. BET analysis further indicated that NiFe<sub>2</sub>O<sub>4</sub> possesses a high specific surface area of 78 m<sup>2</sup> g<sup>−1</sup> and a pore width of 11.5 nm. The optical results showed that the obtained samples have an energy bandgap (Eg) value of 2.25, 1.73, and 2.24 eV for NiCo<sub>2</sub>O<sub>4</sub>, NiFe<sub>2</sub>O<sub>4</sub>, and NiAl<sub>2</sub>O<sub>4</sub>, respectively. The synthesized spinel oxides were evaluated as photocatalysts under UV light for the degradation of methylene blue dye (MB) and 4-nitrophenol(4-NP). The photodegradation results show that NiFe<sub>2</sub>O<sub>4</sub> spinel exhibits the high rates with an efficiency of 86.65 % for MB within 80 min and a conversion rate of 70 % for 4-NP in only 15 min.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116307"},"PeriodicalIF":2.4,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921122","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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