Journal of Inorganic and Organometallic Polymers and Materials最新文献

{"title":"Comprehensive Insights into SrCfO3: Unravelling Its Multifaceted Properties Through DFT Calculations","authors":"Sakshi Gautam,&nbsp;Dinesh C. Gupta","doi":"10.1007/s10904-024-03329-4","DOIUrl":"10.1007/s10904-024-03329-4","url":null,"abstract":"<div><p>The current research utilized first-principles calculations to investigate the physical characteristics of SrCfO₃ perovskite. These calculations were performed using the FP-LAPW method, which is a computational technique within the framework of Density Functional Theory. This method was implemented using the WIEN2k software package. In the study, the structural stability of the alloy was assessed using the Birch-Murnaghan equations of state. The key indicator used from these equations is the ground-state energy, which is a measure of the minimum energy configuration of the material’s atomic structure. In this research, it was found that the ground-state energy levels for the alloy was negative which indicates that the material is energetically stable in its current structural form. Electronic properties reveal the half-metallic nature of the alloy. We used the Debye quasi-harmonic model to investigate the thermodynamic properties of the alloy. The Boltz Trap code, integrated with WIEN2k software, was used to analyse the thermoelectric properties of the alloy. This analysis highlights SrCfO₃ as a promising candidate for thermoelectric applications, thanks to its high-power factor. This suggests it could potentially contribute to advancements in energy harvesting and waste heat recovery technologies.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 2","pages":"919 - 929"},"PeriodicalIF":3.9,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210210","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 Novel Cellulose-Based Composite Hydrogel Microsphere Material: for Efficient Adsorption of Co(II) and Ni(II) Ions in Water","authors":"Jingru Zhao,&nbsp;Zifei Wei,&nbsp;Linan Sun,&nbsp;Ying Wang,&nbsp;Xiaodan Wu,&nbsp;Tao Wang,&nbsp;Zihan Wang,&nbsp;Yujie Fu","doi":"10.1007/s10904-024-03323-w","DOIUrl":"10.1007/s10904-024-03323-w","url":null,"abstract":"<div><p>Heavy metal ions contain highly toxic and non-biodegradable wastewater pollutants seriously contaminating the environment and affecting human health. Removal of heavy metal ions from the environment is a vital step towards the elimination of water pollution on a global scale. Therefore, in this study, cellulose was modified with L-cysteine, sodium alginate and polyethyleneimine to produce cellulose/sodium alginate /polyethyleneimine/L-cysteine composite hydrogel microspheres (WCMs/SA/PEI/L-Cys) in order to efficiently adsorb heavy metal ions. Co(II) and Ni(II) are successfully removed from water. After their production, the sorbents underwent examination using X-ray diffraction, scanning electron microscopy, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy (FT-IR), and Scanning electron microscopy (SEM). In addition, the investigation of the mechanism and adsorption characteristics of cellulose-modified gel microspheres WCMs/SA/PEI/L-Cys has been completed. The majority of the adsorption of contaminants by cellulose-modified gel microspheres WCMs/SA/PEI/L-Cys adhered to the Langmuir isothermal adsorption model and quasi-secondary kinetic model. The intra-particle diffusion model was adopted for improving the fitting of the adsorption process in the materials. It was indicated that the internal and external diffusion acted together to eliminate the contaminants from the materials. When exploring the decontamination mechanism of the materials using XPS, it was shown that the functional groups containing nitrogen, oxygen and sulfur play a key role in removing contaminants. For Co(II) and Ni(II), the highest adsorption capacities of the sorbent were 358 and 373 mg/g, respectively. The material exhibited robust stability and recyclability based on the regeneration experiment results, remaining stable after six adsorption cycles and retaining over 80% of the initial adsorption amount.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 2","pages":"898 - 918"},"PeriodicalIF":3.9,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210204","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":"Visual-Based Platform Using Sustainable Intrinsic Fluorescent Zn-Based Metal–Organic Framework for Detection of Folic Acid in Pharmaceutical Formulations","authors":"Idrees B. Qader,&nbsp;Sameera Sh. Mohammed Ameen,&nbsp;Hemn A. Qader,&nbsp;Khalid M. Omer","doi":"10.1007/s10904-024-03322-x","DOIUrl":"10.1007/s10904-024-03322-x","url":null,"abstract":"<div><p>In the present work, intrinsic fluorescent zinc-based metal–organic framework (FMOF-5) was prepared and used for folic acid (FA) detection. The intrinsic emission of zinc-based MOFs without encapsulation and/or functionalization of the ligand and/or the MOF is not very common. Here, the intrinsic emission of FMOF-5 is triggered by the coordination-induced emission of weakly fluorescent organic ligand in the framework structure. FMOF-5 showed fluorescence emission at 440 nm when excited at 300 nm. Common characterization techniques were used to investigate the size, morphology, and optical properties of the FMOF-5. The fluorescence emission of the prepared MOF was quenched by the internal filter effect, which gives us an opportunity to design a novel on-off mode sensor for the detection of FA. The conventional fluorometric-based assay and the smartphone-assisted visual detection mode were developed and validated. The visual-mode linearity was from 30 to 270 µM with limit of detection about 4.3 µM. The on-off sensor was successfully applied for detection of FA in pharmaceutical formulations with excellent recovery and reproducibility. The visual on-off mode using intrinsic fluorescent MOFs is highly appealing for pint of care testing applications.</p><h3>Graphical Abstract</h3><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 2","pages":"888 - 897"},"PeriodicalIF":3.9,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210205","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 Cd2+ Adsorption Using Engineered Hydroxyapatite Nanoparticles","authors":"Sandeep Eswaran Panchu,&nbsp;Sarojini Jeeva Panchu,&nbsp;Vijayaraj Venkatachalam,&nbsp;Hendrik C. Swart,&nbsp;Moorthy Babu Sridharan,&nbsp;Narayana Kalkura Subbaraya","doi":"10.1007/s10904-024-03259-1","DOIUrl":"10.1007/s10904-024-03259-1","url":null,"abstract":"<div><p>The hydroxyapatite (HAp) nanoparticles were effectively engineered through a combination of ultrasonication and microwave techniques. This process significantly enhances the adsorbent’s specific surface area and particle size compared to microwave and other combinational techniques. The particle size of the adsorbent was effectively reduced to 30 ± 3 nm (length) and 10 ± 3 nm (width), with a crystallite size of 10 nm, an enhanced specific surface area of 105 m²/g. These modifications led to a significant acceleration in Cd²⁺ adsorption capacity, 195 mg/g at pH 7 in 20 min. The pseudo-second-order kinetic and Langmuir isotherm fitting confirm that Cd²⁺ adsorption occurs through chemisorption and that the adsorption is monolayer, respectively. The positive value of ΔH and the negative value of ΔG indicate that the adsorption of Cd²⁺ ions was endothermic and spontaneous, respectively. Very high and sustained regeneration efficiency was observed for HAp-UM (ultrasound and microwave treated HAp), 95% after seven regeneration cycles. The simple and rapid synthesis of HAp-UM demonstrates a drastic enhancement in Cd²⁺ ion removal capacity, making it a promising option for wastewater treatment.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 2","pages":"872 - 887"},"PeriodicalIF":3.9,"publicationDate":"2024-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210207","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":"Biopolymer-CMTG and m-BPDM Based Hydrogel Composite for Promising Sensing of Zinc, Cadmium, and Mercury in Aqueous Medium","authors":"Priyanka Yadav,&nbsp;Sudhir G. Warkar,&nbsp;Anil Kumar","doi":"10.1007/s10904-024-03224-y","DOIUrl":"10.1007/s10904-024-03224-y","url":null,"abstract":"<div><p>The detection of spectroscopically silent metal ions is challenging due to their electronic configuration (d¹⁰). A practical approach to overcome this issue is the use of complex-based sensing platforms for metal ion detection. However, sensing using these ligand-based complexes occurs only in organic media, hindering their large-scale applications. Therefore, the current study aims to develop a biopolymer-based hydrogel composite for colorimetric sensing in aqueous medium. The meta-benziporphodimethene (m-BPDM)-modified carboxymethyl tamarind gum (CMTG)/polyacrylamide (PAM) hydrogel was developed via in situ incorporation of m-BPDM into hydrogel matrix. Solid-state UV-visible spectroscopy, FTIR, MXRD, and SEM characterized the m-BPDM-modified CMTG-based hydrogel composite. The as-synthesized m-BPDM-modified hydrogel was applied as a sensor for the colorimetric sensing of Zn^+ 2, Hg^+ 2, and Cd^+ 2 metal ions. It demonstrated a color change from pinkish red to dark blue in the aqueous solution of metal salts. The change in color of hydrogel upon contact with the metal solution was also validated by Solid UV-visible spectroscopy. Further, the impact of temperature, the concentration of heavy metal ions, solution pH on sensing time, and sensing of zinc ions in <i>E. coli</i> cells were investigated. The sensor’s performance was also assessed in industrial effluents to check its applicability in real-time applications. The quantitative determination of Zn^+ 2, Hg^+ 2, and Cd^+ 2 from industrial effluents was confirmed using atomic absorption spectroscopy (AAS). This suggests that synthesized hydrogel can be utilized as a sensor for the visual on-site detection of zinc, cadmium, and mercury metal ions in an aqueous medium.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 2","pages":"846 - 862"},"PeriodicalIF":3.9,"publicationDate":"2024-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210209","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":"Structural, Electronic, Optical and Elastic Characteristics of Cubic Perovskites TlXBr3 (X = Cu, Ag): A First Principles Calculations","authors":"Ghaferah H. Al-Hazmi,&nbsp; Amina,&nbsp;Albandary Almahri,&nbsp;A. M. Quraishi,&nbsp;Muyassar Norberdiyeva,&nbsp;Vineet Tirth,&nbsp;Ali Algahtani,&nbsp;Jehan Y. Al-Humaidi,&nbsp;Amnah Mohammed Alsuhaibani,&nbsp;Rawaa M. Mohammed,&nbsp;N. M.A. Hadia,&nbsp;Abid Zaman","doi":"10.1007/s10904-024-03332-9","DOIUrl":"10.1007/s10904-024-03332-9","url":null,"abstract":"<div><p>Within the framework of density function theory (DFT), the structural, electronic, optical, and mechanical properties of cubic perovskites TlXBr₃ (X = Cu, Ag) are investigated using WIEN2K code. The optimized equilibrium lattice parameters of the studied compounds are calculated and found to be 5.10 Å and 5.42 Å for TlCuBr₃ and TlAgBr₃, respectively. Formation energy is calculated to study the thermodynamic stability. To conform the dynamic stability, we also calculated the phonon dispersion curve. The phonon calculation indicates that both materials are dynamically stable. The calculations of elastic properties indicates that TlCuBr₃ and TlAgBr₃ compounds exhibit ductile nature, with anisotropic behaviors. Moreover, compounds demonstrate resistance to plastic deformation, attributes to their high G. The examination of electronic band structures and density of states (DOS) indicates that both materials have metallic nature. Moreover, the optical properties are calculated in the energy range of 0–20 eV to explore the potential of the studied materials for optoelectronic applications. The static refractive index values are found to be approximately 2.2 and 3.57 for TlCuBr₃ and TlAgBr₃ compounds respectively. It was observed that n(ω), and α(ω) exhibit analogous characteristics to ε₁ (ω), ε₂ (ω) and σ (ω), respectively. These results provide understanding regarding the structural stability, mechanical behavior, electrical nature, and optical response of TlXBr₃ (X = Cu, Ag) compounds, enhancing our knowledge of their unique features.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 2","pages":"863 - 871"},"PeriodicalIF":3.9,"publicationDate":"2024-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142227668","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":"Immobilization of Arginase Using the Organic-Inorganic Hybrid Nanoflower Strategy for L-Ornithine Production","authors":"Pengfu Liu, Junying Fan, Xiaohe Chu","doi":"10.1007/s10904-024-03268-0","DOIUrl":"https://doi.org/10.1007/s10904-024-03268-0","url":null,"abstract":"<p>The utilization of arginase for catalyzing the synthesis of L-arginine into L-ornithine has proven to be an effective industrial production process. The poor stability of arginase hampers its synthesis efficiency. Organic-inorganic hybrid nanoflowers serve as an effective strategy for enzyme immobilization. However, the precipitation of such immobilized enzymes is prone to dissolution and destruction in amino acid solutions, limiting their applicability. This paper systematically investigates the solubility of organic-inorganic hybrid nanoflowers formed with common metal ions in typical amino acid solutions. Additionally, a novel approach involving the preparation of calcium phosphate hybrid nanoflowers using crude arginase is developed. The findings confirm that the immobilized arginase exhibits superior stability and a broader application range. In the reaction system where L-arginine is utilized as a substrate for synthesizing ornithine, the immobilized arginase demonstrates higher substrate conversion rates and ornithine concentrations compared to free arginase crude extract. This approach holds the potential for industrial applications due to its improved performance.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"28 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210211","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":"In-situ Synthesis and Characterization of Polyaniline/Nickel Ferrite Hybrid Nanocomposites: Tailoring Dielectric and Magnetic Properties","authors":"K. S. Mary Linsa,&nbsp;Roshila K. Pavithran,&nbsp;K. A. Prasad,&nbsp;K. S. Sibi,&nbsp;U. S. Sajeev","doi":"10.1007/s10904-024-03320-z","DOIUrl":"10.1007/s10904-024-03320-z","url":null,"abstract":"<div><p>This study elucidates the synthesis of polyaniline/nickel ferrite (PANI/NF) hybrid nanocomposites (NCs) via in-situ chemical oxidative polymerization, incorporating nickel ferrite (NF) at different weight fractions (5%, 10%, and 20%) into the PANI matrix. Extensive characterizations of the structural, optical, morphological, dielectric, and magnetic properties of the PANI/NF composites were conducted. X-ray diffraction (XRD) analysis verified the homogeneous dispersion of NF nanoparticles within the PANI matrix. Fourier-transform infrared (FTIR) spectroscopy identified potential interactions between the PANI macromolecules and NF nanoparticles. Ultraviolet-visible (UV-Vis) optical absorption spectroscopy revealed a decrease in both direct and indirect optical band gaps of the PANI/NF composites with increasing NF content. Scanning electron microscopy (SEM) coupled with energy-dispersive X-ray spectroscopy (EDX), along with Field Emission Scanning Electron Microscopy (FESEM), confirmed the effective incorporation of NF into the PANI matrix. Dielectric measurements were performed to assess the real (K’) and imaginary (K’’) components of dielectric permittivity, dielectric loss tangent (tan δ), and AC conductivity (σ_ac) as functions of frequency and composition. Nyquist plots of the samples exhibited a depressed semi-circle, indicating a non-Debye capacitive nature. The AC conductivity of PANI and its composites increases with frequency, following Jonscher’s universal power law. The improved conductivity of PANI with the addition of NF correlates with a decrease in the band gap. Magnetic characterization, through magnetization curves, compared pure PANI with PANI/NF composites, demonstrating the potential for tuning the magnetic properties of PANI by controlled NF integration during polymerization. The results suggest significant interfacial interactions between the polymer matrix and NF nanoparticles within the NCs, leading to modified dielectric and magnetic properties. The ability to precisely engineer the properties of the NCs through varying proportions of PANI and NF nanoparticles highlights the innovative potential of these materials in advanced technological applications. This study markedly advances the field of conducting polymer-ferrite composites, providing a foundation for novel applications in diverse technological domains.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 2","pages":"813 - 826"},"PeriodicalIF":3.9,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210213","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 and Augmented Morphological and Optical Properties of Si3N4-TiN Inorganic Nanostructures Doped PVP for Promising Optoelectronics Applications","authors":"Ahmed Hashim,&nbsp;Hamed Ibrahim,&nbsp;Farhan Lafta Rashid,&nbsp;Aseel Hadi","doi":"10.1007/s10904-024-03324-9","DOIUrl":"10.1007/s10904-024-03324-9","url":null,"abstract":"<div><p>Films of PVP-Si₃N₄-TiN new nanostructures have been fabricated to use in different promising nanoelectronics and energy storage fields. The absorbance and transmittance spectra for PVP-Si₃N₄-TiN nanostructures’ were recorded at wavelength ranged (340 nm to 840 nm). The results showed the increase of concentration from 12.5 g/L to 37.5 g/L causes to increase in the absorption about 63.8% at λ = 380 nm but the transmission reduced. This behaviour lead to make the PVP-Si₃N₄-TiN nanostructures are suitable for various renewable fields. The energy gap of PVP-Si₃N₄-TiN nanostructures reduced from 3.1 eV to 2.4 eV when the concentration increased from 12.5 g/L to 37.5 g/L. The other optical factors were increased with rising concentration. The results of energy storage application indicated that the melting time decreased about 65.25% with an increase in concentration from 12.5 g/L to 37.5 g/L which make them appropriate for energy storage and nanoelectronics fields.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 2","pages":"827 - 837"},"PeriodicalIF":3.9,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142226630","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 DFT Calculations of Mechanical, Optoelectronic and Transport Properties of Cubic AMgI3 (A = Li/Na) Halides for Photovoltaic and Energy Conversion Applications","authors":"Mumtaz Manzoor,&nbsp;Anurag Tewari,&nbsp;Sabah Ansar,&nbsp;Yedluri Anil Kumar,&nbsp;Ramesh Sharma","doi":"10.1007/s10904-024-03315-w","DOIUrl":"10.1007/s10904-024-03315-w","url":null,"abstract":"<div><p>Due to their rich and extraordinary properties, halide perovskites have gained attention over time for their applications in thermoelectric and solar cells. This paper investigates the properties of cubic halides AMgI₃ (A = Li/Na) compounds focusing on their optoelectronic and thermoelectric characteristics using the FP-LAPW method and semi-classical Boltzmann transport theory. The structural (− 43130.389030 Ry, − 43440.262047 Ry) and mechanical stability were confirmed by assessing the tolerance factor (0.81, 0.87) and formation energy (− 326.60, − 76.38), and by evaluating the elastic constants, respectively. The calculated value of Poisson ratio and Pugh ratio greater than their cutoff limit (2.29 and 2.18) reveal that our examined materials are ductile in nature. To examine the optoelectronic and transport properties the Trans-Bhala modified Becke Johnson potential (TB–mBJ) is employed. Using the TB–mBJ exchange – correlation potential function, the calculated indirect band gap values for LiMgI₃ and NaMgI₃ are 2.56 and 2.71 eV, respectively. These band gaps are suitable for solar energy harvesting due to their broad optical absorption ranging from infrared to visible light. To look at how individual atoms contributed, the partial and total densities of states were calculated. To investigate the possible application in renewable energy devices, we lastly compute the thermo-electric parameters, such as thermal (κ/τ) and electricity (σ/τ) conductivity, the Seebeck coefficient (S), energy factor (PF), and figure of merit (zT), which were analysed by BoltzTraP code within a range of temperatures (300 K–600 K) and chemical potentials.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 2","pages":"795 - 812"},"PeriodicalIF":3.9,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210212","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}