Journal of Inorganic and Organometallic Polymers and Materials最新文献

{"title":"Experimental Investigation of Mechanical, Thermal, and Physical Properties of Epoxy / Kevlar Composite with Bi-Filler (NiCo2O4 Nanoparticles and Wood Sawdust) Reinforcement","authors":"Nivedha Balasubramanian,&nbsp;Ashok Mahalingam","doi":"10.1007/s10904-024-03328-5","DOIUrl":"10.1007/s10904-024-03328-5","url":null,"abstract":"<div><p>The advancement in the development of hybrid filler-reinforced composites widens its usability in structural applications as a replacement for conventional materials. Filler incorporation into the composites imparts out-of-the-ordinary enrichment to material properties and plays a significant role in enhancing its physical, mechanical, and thermal characteristics. In this work, NiCo₂O₄ nanoparticles are synthesized using a sol-gel method to ensure the homogeneity and purity of the nanoparticles. The obtained nanoparticles are characterized with XRD and the crystallite size is calculated using Scherrer’s formula, ranging between 16 and 22 nm, with spherical morphology observance using FESEM. This NiCo₂O₄ nanoparticle (synthetic filler – with varying wt% as 0.5, 1, 1.5, and 2 wt%) and wood sawdust (natural filler – with fixed wt% as 5 wt%) are the bi-fillers used to fabricate the Epoxy/Kevlar composites using open-mold hand layup technique. FTIR confirms the functional groups that correspond to Epoxy, Kevlar, and NiCo₂O₄ nanoparticles. Among filler-loaded composites, 1.5 wt% of NiCo₂O₄ nanoparticles/ 5 wt% wood sawdust reinforced Epoxy/Kevlar composites show a superior tensile strength of 61.9 MPa that signifies the strong filler-matrix bonding and less porosity. High thermal stability is observed for 1.5 wt% of NiCo₂O₄ nanoparticles/ 5 wt% wood sawdust reinforced Epoxy/Kevlar composites, wherein, an increase in weight loss of the filler-loaded composite implies better thermal conductivity of the matrix system for different filler loading. Physical properties seem to be better for 1 wt% of NiCo₂O₄ nanoparticles/ 5 wt% wood sawdust reinforced Epoxy/Kevlar composites that prevent the composite from microcracking due to low wettability. With continued research, this composite material has the potential to expand the application range of novel materials based on the epoxy matrix.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 3","pages":"1881 - 1890"},"PeriodicalIF":3.9,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801248","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":"Integration and Characterization of Synthetic Biodegradable Polymer (PVA) with Graphite Oxide (GO) for Performance Assessment in Sustainable Electrochemical Devices","authors":"Nidhi Asthana,&nbsp;Ubaid Ahmad Khan,&nbsp;Anshuman Srivastava,&nbsp;Devesh Kumar,&nbsp;Ajay Kumar Mishra","doi":"10.1007/s10904-024-03374-z","DOIUrl":"10.1007/s10904-024-03374-z","url":null,"abstract":"<div><p>In recent years, the demand for sustainable materials in electrochemical devices has driven the exploration of innovative composites. This study focuses on the integration and characterization of synthetic biodegradable polymer polyvinyl alcohol (PVA) with graphite oxide (GO) to evaluate their performance in sustainable electrochemical applications. PVA, known for its biodegradability and biocompatibility, was combined with GO to leverage its excellent electrical conductivity and large surface area. Microbial fuel cells (MFCs) represent a promising electrochemical biosynthesis technology that harnesses the enzymatic activities using microbes to produce energy from organic substrates. This renewable energy approach relies on the synergistic interaction between electrochemically active bacteria and electrode materials to facilitate electron transfer and power generation. Applications of MFCs range from wastewater treatment to sustainable power generation in remote or resource-limited settings. This study explores recent advances in MFC technology, challenges in scaling up for practical applications, and prospects for integrating MFCs into renewable energy strategies. The nano composite membrane was evaluated for structural, morphological, crystalline, and thermal properties by using Fourier Transform Infrared Spectroscopic (FTIR), Scanning Electron Microscopy (SEM), X-Ray Diffraction (XRD), and UV- visible spectroscopy. Additionally, the biodegradability of the composite was assessed, confirming that it maintains its environmental benefits while offering improved performance for potential applications in sustainable energy storage and conversion devices. This work provides a promising avenue for the development of eco-friendly electrochemical devices with optimized performance characteristics.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 3","pages":"1912 - 1927"},"PeriodicalIF":3.9,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10904-024-03374-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801245","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":"Synergistic Electrochemical Performance of PANI and Fullerene (C60) Based Novel Composites with Halide Perovskites (CsInCl3) for Advanced Supercapacitors Electrodes","authors":"Muhammad Riaz,&nbsp;Syed Mansoor Ali,&nbsp;Rajeh Alotaibi,&nbsp;Syed Danish Ali,&nbsp;Jawad Ullah","doi":"10.1007/s10904-024-03341-8","DOIUrl":"10.1007/s10904-024-03341-8","url":null,"abstract":"<div><p>Development of efficient electrodes for supercapacitor remains a key challenge. Besides energy conversion, halide perovskites gained substantial focus for energy storage applications, thanks to their excellent redox properties and flexible chemistry. Here, PANI and fullerene (C60) successfully incorporated with halide perovskite materials (CsInCl₃) by employing facile sol-gel auto-combustion method. The physico-chemical properties were thoroughly examined using XRD, FE-SEM, EDX, CV, GCD, and EIS techniques. XRD confirmed the tetragonal phase, while FE-SEM coupled with EDX revealed porous type morphology and confirmed the presence of the elements Cs, In, Cl, and C. From electrochemical analysis, cyclic voltammetry (CV) confirmed the pseudo-capacitive character of the PANI-based electrode. Galvanostatic charge-discharge (GCD) exhibited outstanding specific capacitance (1835.3 F/g), power density (1470.8 W/Kg), and energy density (68.7 Wh/Kg) at current density of 0.5 A/g in 1 M KOH. Electrochemical impedance spectroscopy (EIS) revealed small semi-circle of PANI-based electrode showing low charge transfer resistance (Rct) and solution resistance (Rs) at the electrode-electrolyte interface. Moreover, the PANI-based electrode demonstrated exemplary cyclic stability, retains approximately 91.2% of its original capacitance after 4000th charge-discharge cycles. Above findings proposed the synergy impact of PANI-based (CsInCl₃/PANI) composite electrodes are highly efficient for supercapacitor electrodes because of large porosity and efficient/smooth transportation of ions at the electrode-electrolyte interface.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 3","pages":"1891 - 1899"},"PeriodicalIF":3.9,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801243","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":"Development of the PANI-CuO and PANI-CuO-GO Nanocomposite Architecture and Comparative Investigation of the Physicochemical, Optical and Electrochemical Properties Towards Supercapacitor Applications","authors":"Priyanka G. Patil,&nbsp;Krushna J. Langade,&nbsp;Sanjay K. Vyawahare","doi":"10.1007/s10904-024-03359-y","DOIUrl":"10.1007/s10904-024-03359-y","url":null,"abstract":"<div><p>Polyaniline (PANI) has garnered great attention within the scientific community due to its remarkable properties and extensive applications. Especially, the development of supercapacitor electrodes employing PANI, along with its composites incorporating nanomaterials or carbonaceous materials, has emerged as a prominent area of research. Herein, we report a feasible and environmentally friendly chemical oxidation polymerization approach was exploited to synthesized the pure PANI, PANI-CuO (binary) and PANI-CuO-GO (ternary) nanocomposites. The physicochemical attributes of synthesized materials were explored via x-ray diffraction (XRD), ultraviolet-visible spectroscopy (UV-Vis), Fourier transform infrared spectroscopy (FTIR), and field-emission scanning electron microscopy (FESEM) characterization techniques. The supercapacitor performance of developed electrodes was evaluated through electrochemical characterizations such as cyclic voltammetry (CV), galvanostatic charge-discharge (GCD), and electrochemical impedance spectroscopy (EIS). The electrochemical results demonstrated the specific capacitance values as 166.09, 278.25, and 595.41 F g^− 1 for PANI, PANI-CuO, and PANI-CuO-GO, respectively, at a current density of 1 A g^− 1. The durability study of the developed electrodes reveals the best performance, but as compared to PANI and PANI-CuO nanocomposite PANI-CuO-GO nanocomposite indicated a higher specific capacitance value retained up to 95.8% over 3000 cycles. Consequently, the electrochemical performance of PANI-CuO-GO nanocomposites underscores their potential for excellence in supercapacitor applications compared to the PANI and PANI-CuO nanocomposites.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 3","pages":"1900 - 1911"},"PeriodicalIF":3.9,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801244","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":"Non-Enzymatic Electrochemical Detection for Ascorbic Acid Based on Cu-BDC@AgNPs/FTO Electrode","authors":"Xinping Han,&nbsp;Wenyue Gao,&nbsp;Ling Li,&nbsp;Yan Xu,&nbsp;Guangyu Wang,&nbsp;Cuijuan Wang","doi":"10.1007/s10904-024-03408-6","DOIUrl":"10.1007/s10904-024-03408-6","url":null,"abstract":"<div><p>The detection of ascorbic acid plays a critical role in the areas of clinical diagnosis, food analysis, and biotechnology. Here, a Cu-BDC@AgNPs/FTO based non-enzymatic ascorbic acid sensing strategy is suggested. The loading of AgNPs on the surface of Cu-BDC using sodium borohydride reduction method not only effectively prevents aggregation on the electrode surface, but also enhances the conductivity and stability of the electrode. The Cu-BDC@AgNPs is employed for preparing the modified electrode and exhibited significant electrocatalytic oxidation performance for ascorbic acid with a wide linear range of 0.1–7.7 mM, a low detection limit of 0.0395 mM, and a response time of 2 s. The developed electrode demonstrates high accuracy, selectivity, reproducibility, sensitivity and stability. This innovative work positions the Cu-BDC@AgNPs/FTO composite as an effective electrochemical sensing platform for the non-enzymatic detection of ascorbic acid. Such advancements highlight the potential of this composite material in enhancing the reliability and efficiency of ascorbic acid detection in various scientific and industrial applications.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 3","pages":"1971 - 1981"},"PeriodicalIF":3.9,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801271","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":"Self-Stabilized Dispersion Polymerized Aniline/Carbon Nanotubes Based Flexible Interlayer Films for Boosting Performance Characteristics of Lithium-Sulfur Batteries","authors":"Sreeja E M,&nbsp;Anjali Thomas,&nbsp;Merin K. Wilson,&nbsp;A. Abhilash,&nbsp;S. Jayalekshmi","doi":"10.1007/s10904-024-03373-0","DOIUrl":"10.1007/s10904-024-03373-0","url":null,"abstract":"<div><p>Lithium-sulfur cells are increasingly recognized as promising next-generation energy storage devices, owing to their high theoretical specific capacity of 1675 mAh g^− 1 and exceptional energy density (2600 Wh kg^− 1) suitable for effectively powering electric vehicles. Shuttling of polysulfides during charge-discharge cycles, volume expansion of sulfur cathode during redox reaction, and insulating behavior of sulfur are some of the prime inherent limitations of lithium - sulfur (Li-S) technology. These drawbacks adversely affect the commercialization of Li-S batteries. Present work is focused on developing self-stabilized dispersion polymerized(SSDP)aniline (PANI)-carbon nanotubes (CNT) based, flexible, and free-standing interlayer, called PCNT, to be inserted between the cathode and separator to block polysulfide shuttling effect, along with sulfur cathode, modified using PANI coated activated carbon, termed as PACS. PANI with high conductivity around 1000 Scm^− 1 is used for making PCNT interlayer films. Modified sulfur cathode PACS, obtained by in situ polymerization followed by the solvothermal method can facilitate effective charge transfer due to the high electrical conductivity of PANI and provides enough surface area to cope with the volume expansion of sulfur cathode due to the porous structure of activated carbon. Li-S cells assembled using PACS cathode with the PCNT interlayer show an initial discharge capacity of 1141.26 mAh g^− 1 at 0.1 C and excellent cycling stability. Surface modification of the sulfur cathode, achieved through composite formation and the use of PACS, along with the incorporation of PCNT interlayer, represent a promising approach for designing next-generation Li-S cells with significantly improved capacity, energy density, and cycling stability.</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 3","pages":"1808 - 1818"},"PeriodicalIF":3.9,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801260","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 Study of Novel BaLnAgSe3 (Ln = Er, Gd) Active UV-reflecting Materials for Optoelectronic and Thermoelectric Applications","authors":"Muhammad Salman Khan,&nbsp;Banat Gul,&nbsp;Abdelhay Salah Mohamed,&nbsp;Siti Maisarah Aziz,&nbsp;Ghlamallah Benabdellah,&nbsp;Faheem Abbas","doi":"10.1007/s10904-024-03369-w","DOIUrl":"10.1007/s10904-024-03369-w","url":null,"abstract":"<div><p>Chalcogenides exhibit exceptional thermal performance and tunable optoelectronic characteristics. The structural, electronic, optical, and thermoelectric properties of novel BaLnAgSe₃ (Ln = Er, Gd) quaternary chalcogenides are studied by employing density functional theory. The predicted cohesive and formation energies of these materials confirm stability. Based on the band structure investigation, it was predicted that these materials possess a direct band gap nature. Results demonstrated that direct energy losses in both materials were caused by the hybridization of the Er-f, Ag-d, Se-p, and Gd-f orbitals. Because of its electronic structure and Er interactions, BaErAgSe₃ has a larger bandgap for the spin-up case. The constituents of the complex dielectric function and the other significant optical characteristics were investigated for their potential use in optoelectronic applications. Both UV and visible light are more strongly absorbed by these materials. These materials could also be principally useful UV-reflecting materials, as observed from the peaks in the reflection spectrum. In the complete temperature range, both materials exhibit p-type conductivity due to their positive Seebeck coefficient values.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 3","pages":"1795 - 1807"},"PeriodicalIF":3.9,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801258","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":"The Dye-Contaminated Water Treatment Efficiency of Two Types of Geopolymers: A Comparative Study of Structural, Microstructural and Adsorption Properties","authors":"Badr Aouan,&nbsp;Saliha Alehyen,&nbsp;Marouane El Alouani,&nbsp;Aicha Iqajtaoune,&nbsp;Mariem Ben Tourtit,&nbsp;Hamid Saufi,&nbsp;Mouhcine Fadil,&nbsp;M’hamed Taibi","doi":"10.1007/s10904-024-03399-4","DOIUrl":"10.1007/s10904-024-03399-4","url":null,"abstract":"<div><p>This research presents a comprehensive comparative study between two types of geopolymers differentiated by their adopted aluminosilicate precursors concerning mechanical performance, dye removal efficiency from aqueous media, and structural and morphological properties. Compressive strength measurements were performed to evaluate the mechanical properties of the geopolymers studied. At the same time, their efficiency in removing crystal violet (CV) dye was tested by applying batch-mode adsorption as a water treatment technique. The structural and microstructural properties of the aluminosilicate precursors used and their derived geopolymer samples were characterized by several physicochemical analysis techniques. Mechanical tests highlighted that the fly ash-based geopolymer (FA-GP) possessed approximately twice the compressive strength of the metakaolin-based geopolymer (MK-GP). In contrast, tests of the adsorbents’ efficiency in removing the CV dye from an aqueous medium revealed that MK-GP removed the dye somewhat more effectively than FA-GP. The findings of the analytical characterization pointed to the formation of a sodium aluminosilicate hydrate gel as the principal binder phase in both geopolymer matrices. Microstructural and textural properties explained the difference in mechanical and adsorption performance between the two geopolymers, as both matrices were mainly formed of an amorphous geopolymer gel with a different meso-type porous nature for FA-GP, in contrast to MK-GP, which is characterized by larger pore sizes. The kinetic and isothermal readings for CV-dye adsorption by MK-GP and FA-GP fit well, respectively, with the pseudo-second-order, Langmuir, and Temkin models. Overall, this comparative study brings added value to construction and contaminated water treatment applications, with excellent results in terms of mechanical performance, efficiency in removing organic contaminants, and low synthesis costs.</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 3","pages":"1819 - 1844"},"PeriodicalIF":3.9,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801242","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 Approach to Insight on the Structural, Optoelectronic and Thermoelectric Properties of Cubic Perovskites YXO3 (X = Ga, In) for Renewable Energy Applications","authors":"Khalid A. Alrashidi,&nbsp;Aparna Dixit,&nbsp;Abrar Nazir,&nbsp;Ejaz Ahmad Khera,&nbsp;Saikh Mohammad,&nbsp;Mumtaz Manzoor,&nbsp;Rajwali Khan,&nbsp;Ramesh Sharma","doi":"10.1007/s10904-024-03362-3","DOIUrl":"10.1007/s10904-024-03362-3","url":null,"abstract":"<div><p>Ternary perovskites are believed to satisfy the requirements for resolving energy shortage concerns and have the potential to be valuable materials for renewable energy production. Therefore, studies on these perovskites can prove useful for optoelectronic and thermoelectric devices applications. In the current study, DFT calculations based on the FP-LAPW technique were employed to examine the physical characteristics of YXO₃ (X = Ga, In) oxide perovskite for applications in energy-efficient devices. To gain a better understanding of both materials electronic characteristics, the density of states (DOS) for each is also investigated. The bandgaps (E_g) of YGaO₃ and YInO₃ were found to be 3.82 and 2.33 eV, using the Trans Blaha modified Beck Johnson potential (TB-mBJ) potential. The determined formation energy and cohesive energy show that the investigated perovskites are both structurally stable in the cubic phase. Examining optical characteristics clearly shows that UV regions absorb incident light the best, indicating that the oxides under study have potential use in UV-based optical sensors and other optoelectronic devices. Investigating these materials thermoelectric characteristics is a practical way to use Boltztrap code, which is based on Boltzmann’s theory. The Seebeck coefficient at room temperature for YGaO₃ is 263µV/K, whereas for YInO₃, it is 207µV/K, according to the evaluation of the thermal transport parameters. Ultimately, the semiconductor properties of these materials, along with their effective thermoelectric coefficients, indicate that they are likely to be used in the development of thermoelectric gadgets and optoelectronic devices in the near future.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 3","pages":"1764 - 1778"},"PeriodicalIF":3.9,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801241","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":"Optoelectronic and Thermoelectric Properties of Zirconium Half-Heusler Alloys RhZrX (X = P, As, Sb, Bi): an ab-initio Investigation","authors":"Mumtaz Manzoor,&nbsp;Arti Saxena,&nbsp;Pramod Kumar Singh,&nbsp;Faizan Ahmad,&nbsp;Ramesh Sharma,&nbsp;Hamid Ullah,&nbsp;Dalia Fouad,&nbsp;Vipul Srivastava","doi":"10.1007/s10904-024-03405-9","DOIUrl":"10.1007/s10904-024-03405-9","url":null,"abstract":"<div><p>A full potential linearized augmented plane-wave (FP-LAPW) method based on density functional theory (DFT) was employed using various approximations to provide insight into the novel half-Heusler (HH) RhZrX (X = P, As, Sb, Bi) alloys. The total energy calculations determine materials’ stability in F-43 m structure. Trans-Blaha modified Beck Johansen (TB-mBJ) potential has been used successfully to address the issue of different band gaps in the materials. According to the electronic band structure calculations using TB-mBJ, semiconducting nature with estimated indirect band gap of 1.50 eV, 1.47 eV, 1.38 eV, and 1.18 eV in RhZrX (X = P, As, Sb, Bi) alloys, respectively, has been estimated. The RhZrX (X = P, As, Sb, Bi) HH alloys are possible candidate materials for optoelectronics applications due to their absorption in the visible and UV region. Further, for these HHs, the investigated values of static dielectric constants, ε₁(0) are reported to 16.40, 16.81, 16.97, 17.64, respectively, which obey Penn model. Semi-classical Boltzmann theory has been utilized to examine how temperature and chemical potential affect the Seebeck coefficient, electronic conductivity, electronic thermal conductivity, power factor, and Fig. of merit—all of which are significant factors to take into account when assessing a material's thermoelectric performances. The calculated low value of k_l (0.584 W/mKs) for RhZrAs is particularly encouraging for utilization in thermoelectric devices. Furthermore, these materials exhibit dynamical and mechanical stabilities.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 3","pages":"1845 - 1864"},"PeriodicalIF":3.9,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801246","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}