Journal of Inorganic and Organometallic Polymers and Materials最新文献

{"title":"Computational Exploration of Structural, Elastic, Optoelectronic and Magnetic Properties of A2YHgCl6 (A = Cs, K) Using Enhanced Computational Techniques","authors":"Kiran Riaz,&nbsp;Nidhal Drissi,&nbsp;Sahar Abdalla,&nbsp;Soufyane Belhachi,&nbsp;R. Bousbih,&nbsp;Mohamed S. Soliman,&nbsp; Nasarullah,&nbsp;Tamer H. A. Hasanin,&nbsp;Mubashir Nazar,&nbsp;Nooruldeen Ali Abdulhussein","doi":"10.1007/s10904-025-03594-x","DOIUrl":"10.1007/s10904-025-03594-x","url":null,"abstract":"<div><p>This research utilizes first-principle methods to explore the geometric, elastic, electronic, magnetic, and optical characteristics of A₂YHgCl₆ (A = Cs or K). To ensure precise and comprehensive insights into their physical properties, the mBJ functional is utilized. The findings confirm that A₂YHgCl₆ exhibit strong, thermodynamic, and structural stability. Both substances meet the Born stability requirements, affirming their mechanical stability under applied stress and validates their resistance to structural collapse or deformation. To figure out the band gaps (E_g) and details about the dispersion of electronic states among bands, the electronic properties have been evaluated. Cs₂YHgCl₆ has direct electronic gap (E_g) of 3.53 eV in spin-up and 3.59 eV in spin-down states. K₂YHgCl₆ also displays direct E_g of 3.30 eV in spin-down and 3.74 eV in spin-up state. These values confirm the semiconducting nature of both compounds. Magnetic features reveal the total magnetic moment value of 8.79899 µ_B for K₂YHgCl₆ and 8.79854 µ_B for Cs₂YHgCl₆. The largest optical conductivity value is computed to be 4480 1/Ωcm at 12.83 eV for K₂YHgCl₆ and 4263 1/Ωcm at 13.18 eV for Cs₂YHgCl₆. The imaginary part of dielectric ε₂(ω) shows absorption, reaches a maximum value of 2.58 at 12.80 eV for K₂YHgCl₆ and 3.21 at 6.75 eV for Cs₂YHgCl₆. The optical conduction and absorption plots exhibit maxima extending beyond the UV-VIS spectrum, suggesting these materials are well-suited for photovoltaics applications.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 7","pages":"5363 - 5376"},"PeriodicalIF":4.9,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144868885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Role of Anion Variation in Physical Properties of Novel Vacancy Ordered Ga2PtX6 (X = Br and I) for Solar Cell and Thermoelectric Applications","authors":"Abrar Nazir,&nbsp;Ejaz Ahmad Khera,&nbsp;Mumtaz Manzoor,&nbsp;Sadaf Sahid,&nbsp;Ramesh Sharma,&nbsp;Rajwali Khan,&nbsp;Nargiza Kamolova,&nbsp;Taoufik Saidani","doi":"10.1007/s10904-025-03625-7","DOIUrl":"10.1007/s10904-025-03625-7","url":null,"abstract":"<div><p>The objective of this research is to investigate the mechanical, structural, thermoelectric, and optoelectronic features of novel Ga₂PtX₆ (X = Br and I) double perovskite in order to determine prospective applications in solar energy production systems. The perovskites features have been estimated through first-principles computations depending on widely used Density Functional Theory and Tb-mBJ potential comprised in the WEIN2k package. According to the findings of TDOS and band structure, the energy indirect bandgaps of Ga₂PtBr₆ and Ga₂PtI₆ are found to be 1.88 eV and 0.84 eV, respectively. The estimated quantities of formation energy and Goldsmith’s tolerance factor demonstrate that the studied perovskites are thermodynamically and structurally stable. According to Pugh and Poisson ratio values, both examined compounds are ductile in nature. In terms of optical behavior, Ga₂PtI₆ exhibits the greatest absorption of the electromagnetic spectrum and dielectric function value in the visible and ultraviolet bands (101–523 nm), and for Ga₂PtBr₆ (106–397 nm) making it an attractive choice for optoelectronic and solar cell applications. The transport characteristics of the examined compounds were computed against chemical potential and temperature using the BoltzTrap algorithm. The transport properties suggest that Ga₂PtI₆ is the ideal material for use in thermoelectric devices because of its greater figure of merit, power factor, and electrical conductivity. Our findings show that Ga₂PtI₆ is the most promising choice for an absorptive layer in solar cells and thermoelectric device applications.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 7","pages":"5832 - 5848"},"PeriodicalIF":4.9,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144869081","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel Schiff Base Functionalized Cu(II) onto L-dopa/Al2O3-Fe3O4 as an Efficient Catalyst for One Pot Synthesis of 1,4-Disubstituted-1,2,3-Triazoles using Boronic Acids in Benign Reaction Media","authors":"Ankush Kumar,&nbsp;Vrinda Sharma,&nbsp;Madhvi Bhardwaj,&nbsp;Suman Maji","doi":"10.1007/s10904-024-03526-1","DOIUrl":"10.1007/s10904-024-03526-1","url":null,"abstract":"<div><p>This study presents the synthesis of a novel Schiff base functionalized Cu(II) onto L-dopaSB/Al₂O₃-Fe₃O₄ as an efficient magnetic nanocomposite (Cu@L-dopaSB/Al₂O₃-Fe₃O₄). The synthesized catalyst has been characterized using various techniques, including HR-SEM, EDX, TEM, XRD, BET, FTIR, ICP-AES, CHN, TGA, and VSM analysis. The catalyst demonstrated excellent catalytic activity for the one-pot synthesis of 1,4-disubstituted 1,2,3-triazoles from aryl/alkyl boronic acids under sustainable reaction conditions. Since the catalyst is magnetic, it can be easily recovered using an external magnet and reused for up to six consecutive runs without any significant changes in catalytic activity, hence, making it eco-friendly and economical.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><img></picture></div><div><p>Novel Schiff base functionalized Cu@L-dopaSB/Al₂O₃-Fe₃O₄ magnetic nanocomposite serves as an efficient magnetic catalyst for the three-component, one-pot click reaction for the synthesis of 1,4-disubstituted-1,2,3-triazoles using aryl/alkyl boronic acids under sustainable reaction conditions.</p></div></div></figure></div></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 6","pages":"4348 - 4367"},"PeriodicalIF":4.9,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166578","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First Principles Investigations of Physical Properties of the CsSnI3 Halide Perovskite for Thermophotovoltaics Devices","authors":"Salman Ahmed,&nbsp;Abdul Majid,&nbsp;Mohammad Nasir,&nbsp;Ghalib Ul Islam,&nbsp;Syed Asad Ullah,&nbsp;Naila Maqbool,&nbsp;Ayesha Noreen,&nbsp;Habiba Kiran,&nbsp;Manan Ali,&nbsp;Taoufik Saidani,&nbsp;M. Ijaz Khan","doi":"10.1007/s10904-025-03649-z","DOIUrl":"10.1007/s10904-025-03649-z","url":null,"abstract":"<div><p>This work explores the first principles study of the mechanical, electronic, optical, thermodynamic, and thermoelectric properties of cubic-phase CsSnI₃ perovskites using the generalized gradient approximation (GGA). The electronic band gap and density of states analysis show the direct nature of band gap. All the calculated elastic constant parameters meet the mechanical stability criteria of cubic geometry. Moreover, optical behavior has been analyzed in terms of absorption coefficient, energy loss function, dielectric and refractive index. Finally, the electrical conductivity, power factor, see-beck coefficient, thermal and electrical conductivity explained what material response have with temperature. Calculations based on the optical and thermoelectric properties of the compounds’ fundamental principles offer experimentalists a new avenue for the possible use of these compounds in energy-renewable devices.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 8","pages":"6208 - 6220"},"PeriodicalIF":4.9,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145021673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced the Structural, Dielectric Constants, and Linear/Non-linear Optical Properties of PVB/Gd2O3 Nanocomposites for Flexible Optoelectronics","authors":"Amani Alruwaili,&nbsp;Mohammed O. Alziyadi,&nbsp;Soraya Abdelhaleem,&nbsp;M. S. Shalaby,&nbsp;A. Z. Mahmoud","doi":"10.1007/s10904-025-03654-2","DOIUrl":"10.1007/s10904-025-03654-2","url":null,"abstract":"<div><p>This study explores the influence of different concentrations of Gd₂O₃ nanoparticles NPs (0, 0.5, 1, 2, and 3 wt%) on the structural properties, dielectric constants, and linear/non-linear optical features of PVB/Gd₂O₃ nanocomposite films. The Gd₂O₃ NPs were synthesized using the co-precipitation method, and PVB/Gd₂O₃ nanocomposite films were produced using solution casting. XRD and FTIR spectra confirmed the successful synthesis of PVB + x wt% Gd₂O₃ nanocomposites. The direct band gap for Gd₂O₃-doped PVB nanocomposites decreased from 5.14 eV to 4.48 eV with increased concentrations of Gd₂O₃ NPs in PVB nanocomposites from 0 wt% to 3 wt%., respectively. Meanwhile, the value of E_U for Gd₂O₃-doped PVB nanocomposites increases from 0.714 eV for pure PVB to 1.725 eV for PVB + 3 wt% Gd₂O₃ nanocomposite. Additionally, the oscillation energy <i>E</i>_<i>o</i> enhanced from 6.8468 eV to 8.30 eV, and the dispersion energy <i>E</i>_<i>d</i> showed a higher value of 16.33 eV for PVB + 3 wt% Gd₂O₃ film compared to 7.24 eV for PVB. Furthermore, the static refractive index (<i>n</i>_<i>o</i>) was increased from 1.43 for PVB pure to 1.72 for PVB + 3 wt% Gd₂O₃ film. The static dielectric constant ε_s also enhanced from 2.05 to 2.96 with increasing the Gd₂O₃ ratio. Besides, the free carrier concentration (<i>N/m</i>^∗) varied between 2.26 × 10⁵⁵ Kg⁻¹.m⁻³ and 5.63 × 10⁵⁵ Kg⁻¹.m⁻³. In the same context, the nonlinear optical parameters χ⁽³⁾ increased from 4.5464 × 10⁻¹⁴ esu to 2.9247 × 10⁻¹³ esu, and the <i>n</i>_<i>2</i> enhanced from 1.1941 × 10⁻¹² esu to 6.3996 × 10⁻¹² esu as the Gd₂O₃ concentration increases. The optical conductivity rose from 9.11 × 10⁸ S/cm² for PVB to 2.01 × 10⁹ S/cm² by adding 3%wt Gd₂O₃ NPs to PVB. Overall, the structural, dielectric constants, linear, and non-linear optical properties of PVB/Gd₂O₃ nanocomposites are candidates for flexible optoelectronic applications.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 8","pages":"6271 - 6289"},"PeriodicalIF":4.9,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145021677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A new Nickel Complex of Lysine on Mesoporous KIT-6 as a Recoverable and Selective Catalyst in the Synthesis of Tetrazoles","authors":"Elham Mohseni,&nbsp;Arash Ghorbani‑Choghamarani,&nbsp;Bahman Tahmasbi,&nbsp;Masoomeh Norouzi,&nbsp;Manzar Akbari","doi":"10.1007/s10904-024-03532-3","DOIUrl":"10.1007/s10904-024-03532-3","url":null,"abstract":"<div><p>In this work, the surface of mesoporous KIT-6 was functionalized by lysine for easy metal complexation. Then, nickel ions became complex with immobilized lysine on the surface of KIT-6 (Ni-lysine@KIT-6). In continuation, Ni-lysine@KIT-6 was characterized by atomic absorption spectroscopy (AAS), Brunauer-Emmett-Teller (BET), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), and wavelength dispersive X-ray spectroscopy (WDX) techniques. SEM images indicated that Ni-lysine@KIT-6 was formed in spherical structures with uniform size. EDS and WDX analysis shows that Ni-lysine@KIT-6 was formed from O, Si, N, C, and Ni elements. BET method shows that Ni-lysine@KIT-6 was synthesized with good surface area. Therefore, Ni-lysine@KIT-6 was used as an efficient, reusable, and homoselective catalyst in synthesizing tetrazoles. Finally, the recoverable and heterogeneous nature of Ni-lysine@KIT-6 was investigated, and this catalyst was recycled and reused several times.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 6","pages":"4432 - 4444"},"PeriodicalIF":4.9,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145165244","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of ZrTiVPO4 Embedded Calcium Alginate Beads for Efficient Sorption of 152+154Eu, 133Ba, and 134 Cs from Liquid Radioactive Waste Effluents: A Comprehensive Study","authors":"Sara S. Mahrous,&nbsp;Muhammad S. Mansy,&nbsp;Mohamed M. E. Breky","doi":"10.1007/s10904-024-03536-z","DOIUrl":"10.1007/s10904-024-03536-z","url":null,"abstract":"<div><p>The present work demonstrates a comprehensive study for efficiently removing some hazardous radionuclides from liquid radioactive waste using zirconium titanium vanadium phosphate/alginate (ZrTiVPO₄/Alg) composite. A composite material of (ZrTiVPO₄/Alg) was synthesized by the sol–gel technique and subsequently examined utilizing FT-IR, SEM, XRD, EDX, BET surface area, and TGA analyses. (ZrTiVPO₄/Alg) composite beads were tested for sorption of ^152+154Eu, ¹³³Ba, and ¹³⁴Cs from radioactive liquid waste. Various parameters influencing the sorption of ^152+154Eu, ¹³³Ba, and ¹³⁴Cs have been investigated, such as the contact time, pH value, temperature, and initial concentration. The highest percent removal was achieved at pH 4 for ^152+154Eu and pH 6 for ¹³³Ba, and ¹³⁴Cs. The equilibrium time for the sorption process was attained at 90 min. An investigation was conducted on the isotherms and kinetics of ZrTiVPO₄/Alg sorption of ^152+154Eu, ¹³³Ba, and ¹³⁴Cs. The Freundlich isotherm model provides a better fit (R² = 0.988) than the Langmuir model (R² = 0.967), suggesting a multilayer adsorption process on the ZrTiVPO₄/Alg composite surface with a maximum adsorption capacity (<i>Q</i>_<i>max</i>) 30.3, 29.4, and 21.6 mg/g for ^152+154Eu, ¹³³Ba, and ¹³⁴Cs respectively. Moreover, the adsorption kinetics studies indicate that the process follows the pseudo-second-order model. Finally, a chromatographic column study has been carried out to confirm the findings obtained from the batch experiments. The column analysis revealed that the breakthrough capacities for ^152+154Eu, ¹³³Ba, and ¹³⁴Cs are as follows: 23, 19, and 12 mg/g, respectively.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 6","pages":"4491 - 4510"},"PeriodicalIF":4.9,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10904-024-03536-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145165243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Manufacturing and Enhancing the Features of PS/SiO2–CeO2 Nanostructures for Energy Storage and Antimicrobials Applications","authors":"Hiba Salman Abdulsalam,&nbsp;Ahmed Hashim,&nbsp;Musaab Khudhur Mohammed","doi":"10.1007/s10904-025-03651-5","DOIUrl":"10.1007/s10904-025-03651-5","url":null,"abstract":"<div><p>In the current work, films of PS/SiO₂–CeO₂ futuristic nanocomposites were fabricated to apply in numerous nanoelectronics, energy storage and biomedical fields. The microstructure, morphological and dielectric features of PS/SiO₂–CeO₂ films were investigated. The obtained results showed that the dielectric constant increased from 3.13 to 3.94 with the increase of (SiO₂–CeO₂) NPs content at 100 Hz and its decreased with the increase of frequency, while the electrical conductivity was increased to 1.53E-11 S/cm with the increase of (SiO₂–CeO₂) NPs content at 100 Hz and its increased with the increase of frequency. These results are welcomed in many energy storage and nanoelectronic applications The antibacterial application of PS/SiO₂–CeO₂ nanocomposites were tested against both Gram-positive(Staphylococcus aureus) and Gram-negative (Escherichia coli). The obtained result was that the diameter of the inhibition zone was increased with the increase of (SiO₂–CeO₂) NPs content. Finally, the PS/SiO₂–CeO₂ nanocomposite showed excellent dielectric properties and high activity for antibacterial compared with other nanocomposites which make them as promising materials for energy storage and biomedical fields.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 8","pages":"6235 - 6247"},"PeriodicalIF":4.9,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145021648","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"PVA/Bi2WO6 Nanocomposites: Evaluation of Bi2WO6 Filler Composition on Thermal, Optical, Electrical and Photoluminescence Characteristics","authors":"Vedhavathi Hattna Shivarudraiah,&nbsp;Adalagere Somashekar Manjunatha,&nbsp;Gurappa Sindhu,&nbsp;Beejaganahalli Sangameshwara Madhukar,&nbsp;Veeranapura Lokesh Yashaswini,&nbsp;Ningappa Kumara Swamy","doi":"10.1007/s10904-025-03648-0","DOIUrl":"10.1007/s10904-025-03648-0","url":null,"abstract":"<div><p>Herein, bismuth tungstate (Bi₂WO₆) nanoparticles (NPs) were synthesized employing solution combustion approach using lemon juice as fuel. The successful synthesis of Bi₂WO₆ NPs was confirmed by X-ray diffraction (XRD) and High resolution transmission electron microscopy (HR-TEM) methods which revealed the formation of nanoparticles with particles size 90–100 nm having a spherical geometry. A series of polyvinyl alcohol (PVA) nanocomposites (NCs) with varying Bi₂WO₆ NPs filler compositions viz. 0, 1, 2, 4, and 8 wt % were fabricated using an eco-friendly solvent intercalation process. X-ray diffraction analysis of the PVA/Bi₂WO₆ NCs revealed microcrystalline changes, providing evidence of the existence of Van der Waals interactions between Bi₂WO₆ NPs and the PVA matrix. Differential scanning calorimetry (DSC) analysis shows that incorporation of the Bi₂WO₆ NPs into the PVA matrix increases the glass transition temperature (Tg) of PVA from 97.5 °C to 108.16 °C and melting temperature (T_m) of plain shows a slight increase, rising from 188 to 190.7^º C. The optical characteristics of different PVA/Bi₂WO₆ NC films carried out using UV-visible spectroscopy confirmed a strong Bi₂WO₆ filler concentration dependent UV-absorption in the wavelength range of 210–290 nm thereby demonstrating an excellent UV-protection behavior. The transmittance, refractive index, absorption coefficient, optical band gap and Urbach energy of NCs determined from absorption spectral data also supported these findings. The band gap and Urbach energy showed a Bi₂WO₆ NPs concentration-dependent decrease for different NCs suggesting the formation of localized states in the forbidden band regions. Dc current measurements were performed on NC films to develop current-voltage (I-V) characteristics to understand the effect of Bi₂WO₆ NPs dose on electrical behavior of PVA NC films. The I-V characteristics revealed enhancement in electrical conductivity with increasing Bi₂WO₆ NPs concentration. Based on the above results, it is concluded that PVA/ Bi₂WO₆ NCs exhibit excellent Bi₂WO₆ NPs concentration-dependent optical and electrical properties, making them potential materials for optoelectric and optoelectronic devices applications.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 8","pages":"6191 - 6207"},"PeriodicalIF":4.9,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145021695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrostatic Pressure-Driven Insights into Structural, Electronic, Optical, and Mechanical Properties of A3PCl3 (A = Sr, Ba) Cubic Perovskites for Advanced Solar Cell Applications","authors":"Asadul Islam Shimul,&nbsp;Md. Mezbahul Haque,&nbsp;Avijit Ghosh,&nbsp;Mohammad Aman Ullah Sunny,&nbsp;Samar O. Aljazzar,&nbsp;Jehan Y. Al-Humaidi,&nbsp;Yousef E. Mukhrish","doi":"10.1007/s10904-025-03629-3","DOIUrl":"10.1007/s10904-025-03629-3","url":null,"abstract":"<div><p>This study explores lead-free cubic perovskites Sr₃PCl₃ and Ba₃PCl₃ as sustainable alternatives to lead halide perovskites, focusing on their structural, electronic, optical, and mechanical properties under hydrostatic pressure (0–25 GPa) via DFT and Thermo-PW tools. Both materials transition from direct bandgap semiconductors (1.649 eV for Sr₃PCl₃ and 0.991 eV for Ba₃PCl₃) to metallic states at 25 GPa. Pressure-induced redshifts in absorption spectra, along with enhanced dielectric constant, refractive index, and reflectivity, highlight their optical tunability. Mechanical analysis confirms stability, ductility, and resilience under pressure. Additionally, the optimized DFT values were utilized in the suggested FTO/IGZO/A₃PCl₃/Cu₂O/Ni structures to simulate solar cell performance with SCAPS-1D. Using Sr₃PCl₃/Ba₃PCl₃ absorber, the devices attained a peak PCE of 26.66/27.3%, a J_SC of 22.79/51.05 mA/cm², an FF of 89.81/83.08%, and a V_OC of 1.3/0.64 V. This work demonstrates the potential of Sr₃PCl₃ and Ba₃PCl₃ perovskites as sustainable, lead-free materials for high-efficiency solar cells and tunable optoelectronic devices, leveraging hydrostatic pressure to optimize performance. Their stability and tunability make them promising for environmentally friendly energy solutions.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 7","pages":"5890 - 5911"},"PeriodicalIF":4.9,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144868787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}