Journal of Physics and Chemistry of Solids最新文献

{"title":"Temperature evolution of crystal structure and magnetic glassy freezing in single layered Ruddlesden-Popper phase CaPrFe0.5Co0.5O4","authors":"V.K. Anusree ,&nbsp;Ranjana Rani Das ,&nbsp;Gangadhar Das ,&nbsp;Amitabh Das ,&nbsp;P.N. Santhosh","doi":"10.1016/j.jpcs.2025.112592","DOIUrl":"10.1016/j.jpcs.2025.112592","url":null,"abstract":"<div><div>We report here the structural and magnetic properties of a magnetic glassy Ruddlesden-Popper single layer oxide, CaPrFe_0.5Co_0.5O₄. Structural characterization of CaPrFe_0.5Co_0.5O₄ using Synchrotron X-ray diffraction points to orthorhombic structure crystallizing in <em>Bmab</em> space group at room temperature. Temperature dependent synchrotron analysis indicates a structural anomaly at ∼200 K, which can be correlated to a plausible orthorhombic distortion due to strain within the <em>Bmab</em> space group. Furthermore, temperature dependent Raman spectra corroborate the presence of the structural anomaly observed at the same temperature. Our investigation of the ac and dc magnetization, along with the observed magnetic memory effect, demonstrates that the material enters a magnetic glassy phase at ∼25 K. This glassy behaviour arises due to competing magnetic exchange interactions resulting from the presence of randomly occupied Fe and Co ions with different valence states (Fe³⁺/Fe⁴⁺ and Co³⁺/Co²⁺), as confirmed by X-ray photoelectron spectroscopy. These interactions lead to the freezing of cluster spins, giving rise to the magnetic glassy state at low temperatures. Additionally, neutron diffraction analysis confirms the occurrence of magnetic glassy phase.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112592"},"PeriodicalIF":4.3,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ginkgo leaf nanoarchitectonics-derived carbon materials containing ultrathin carbon nanosheets for high-performance symmetric supercapacitors","authors":"Lihua Zhang ,&nbsp;Xiaoyang Cheng ,&nbsp;Lingyan Li ,&nbsp;Hao Wu ,&nbsp;Jinfeng Zheng ,&nbsp;Jingwei Li ,&nbsp;Ting Yi","doi":"10.1016/j.jpcs.2025.112624","DOIUrl":"10.1016/j.jpcs.2025.112624","url":null,"abstract":"<div><div>The carbon material derived from ginkgo leaves is composed of stacked ultra-thin carbon nanosheets. To this end, carbon materials containing ultra-thin carbon nanosheets were prepared by using ginkgo leaf as a carbon source and KCl as a stripping agent. The study found that the formation of ultra-thin carbon nanosheets depends on the structure of the biomass, and only Cl⁻ in KCl produces a stripping effect, independent of K⁺. The composition and structure of carbon materials are closely related to the mass of KCl, and different KCl mass can make carbon materials have different specific surface area and heteroatom content. When 12 g KCl was added, the prepared GCK-12 had the highest heteroatom content and medium specific surface area. Electrochemical test results show that the electrochemical performance of KCl-modified carbon materials is higher than that of unmodified carbon materials, indicating that ultra-thin carbon nanosheets provide more active sites for electrodes. Among them, GCK-12 has the best electrochemical performance, and the specific capacitance is 240 F g⁻¹ when the current density is 1 A g⁻¹. Above or below 12 g, the specific capacitance will be reduced. The symmetric supercapacitors assembled with GCK-12 have an energy density of up to 15 Wh kg⁻¹, which is superior to previously reported biomass carbon materials. By analyzing the relationship between the structure and electrochemical performance of GCK-12, it can be seen that increasing the heteroatom content is more beneficial to improve the electrochemical performance than increasing the specific surface area. This work not only provides a new method for the preparation of ultra-thin carbon nanosheets, but also provides a new idea for the design and synthesis of high-performance carbon materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112624"},"PeriodicalIF":4.3,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394417","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles calculations to investigate structural, electronic, mechanical, optical, vibrational, thermal properties, and hydrogen storage capabilities of Rb2SnH4 for hydrogen storage applications","authors":"Cengiz Soykan ,&nbsp;Cihan Kürkçü","doi":"10.1016/j.jpcs.2025.112618","DOIUrl":"10.1016/j.jpcs.2025.112618","url":null,"abstract":"<div><div>The structural, electronic, mechanical, optical, vibrational, and thermal properties of tetragonal Rb₂SnH₄ belonging to the space group <em>P</em>4₂/<em>mnm</em> as a hydrogen storage material, were meticulously examined using the ab initio method. The gravimetric hydrogen densities were determined as 2.77 wt%. The hydrogen desorption temperatures were measured at 29.05 K for Rb₂SnH₄. Electronic band structure computations yielded band gap values of 0.455 eV. The elevated band gap values indicate that Rb₂SnH₄ possesses semiconductor properties. The values of the second-order independent elastic constants, which indicate the hardness and mechanical stability of the materials, were computed. The values of the elastic constants indicated that Rb₂SnH₄ exhibits mechanical stability. Hardness characteristics, including bulk modulus, shear modulus, B/G ratio, Young's modulus, and Poisson's ratio, were computed utilizing the values of elastic constants. Based on the B/G ratio (1.764), Rb₂SnH₄ was identified as ductile material. Based on Poisson's ratio (0.262), the atoms in Rb₂SnH₄ compounds are interconnected by ionic bonds. Besides, the vibrational properties were also analyzed, and Rb₂SnH₄ is also dynamically stable as it has no negative branches. Furthermore, several optical parameters of Rb₂SnH₄, including dielectric function, conductivity, reflectivity, and absorption, were computed. Finally, the thermo-physical characteristics of this compound were computed.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112618"},"PeriodicalIF":4.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Numerical simulation study of lead-free perovskite solar cells using bifunctional molecule CBz-PAI as interfacial layer","authors":"Yuxing Gao ,&nbsp;Lei Sun ,&nbsp;Yanhua Zhang ,&nbsp;Le Chen ,&nbsp;Ruitao Zhang ,&nbsp;Sixuan Jia ,&nbsp;Yuanyue Mao ,&nbsp;Rui Zhu ,&nbsp;Cheng Peng ,&nbsp;Jiang Wu ,&nbsp;Runxin Tian ,&nbsp;Jiajun Wei","doi":"10.1016/j.jpcs.2025.112616","DOIUrl":"10.1016/j.jpcs.2025.112616","url":null,"abstract":"<div><div>The urgent demand for sustainable energy solutions has accelerated research into perovskite solar cells (PSCs), which are emerging as a promising alternative to conventional photovoltaics due to their high efficiency and cost-effectiveness. However, the widespread use of lead in most efficient PSCs presents serious environmental and health concerns, severely limiting their potential for large-scale industrial application. To address these challenges, this study proposes a lead-free tin-based PSC incorporating a bifunctional carbazole-based derivative, CBz-PAI, as an interfacial layer. The multifunctional properties of CBz-PAI enable it to effectively optimize interfacial energy level alignment, passivate defects, and improve charge transport. These effects were systematically analyzed using SCAPS-1D simulations, with additional evaluation of the device's thermal stability and performance under varying temperatures. The results demonstrate that the introduction of CBz-PAI significantly enhances device efficiency by reducing interfacial charge recombination and improving solar energy harvesting, achieving an impressive power conversion efficiency (PCE) of 29.33 %. Furthermore, the structure demonstrates excellent thermal stability, thus underscoring the viability of tin-based PSC as a lead-free alternative. This work underscores the potential of carbazole derivatives in advancing environmentally friendly PSC technologies and provides a foundation for future experimental and theoretical research into high-performance lead-free photovoltaics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112616"},"PeriodicalIF":4.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387016","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tunnel structured Na0.54MnO2 nanorods synthesized at high-temperature: Cathode material for aqueous Na-ion batteries","authors":"Lazar Rakočević ,&nbsp;Dragana Jugović ,&nbsp;Miloš Milović ,&nbsp;Mirjana Novaković ,&nbsp;Aleksandra Popović ,&nbsp;Svetlana Štrbac ,&nbsp;Ivana Stojković Simatović","doi":"10.1016/j.jpcs.2025.112623","DOIUrl":"10.1016/j.jpcs.2025.112623","url":null,"abstract":"<div><div>The Na_0.54MnO₂ powder is synthesized by the glycine nitrate method followed by annealing at 950 °C. Its crystal structure resembles a 3d tunnel with rod-like shapes, with an average crystallite width of 130 nm and a length in the micron range. The electrochemical performance of the Na_0.54MnO₂ - based electrode is tested in a NaNO₃ solution. During potential cycling, the Na⁺ ions intercalation/deintercalation processes remain reversible, indicating good stability. For the current densities of 1000, 2000, and 5000 mA g⁻¹, the calculated specific capacities are 72.6, 66.8, and 57.5 mAh g⁻¹, respectively. Due to its suitable morphology for easy Na⁺ ions intercalation/deintercalation and good electrochemical performance, Na_0.54MnO₂ is a promising cathode material for aqueous Na-ion batteries.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112623"},"PeriodicalIF":4.3,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143351175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tailoring electronic structure and charge transport in carbazole-based small donors: Bi-functional acceptor strategy for efficient bulk heterojunction organic solar cells","authors":"Javed Iqbal","doi":"10.1016/j.jpcs.2025.112612","DOIUrl":"10.1016/j.jpcs.2025.112612","url":null,"abstract":"<div><div>Organic solar cells (OSCs) featuring a bulk heterojunction active layer have received substantial attention in the academic and industrial communities due to their lightweight nature, high versatility, low cost, mechanical flexibility, compatibility, and transparency with solution-based fabrication. In this study, five small molecule-based donors (SMDs) with A–D–A structure, namely <strong>CTPT</strong>, <strong>CTPS</strong>, <strong>CTQTD</strong>, <strong>CTQT</strong>, and <strong>CTQDT</strong>, have been designed for OSCs. Using density functional theory (DFT) and time-dependent DFT (TD-DFT) simulations, the electronic and charge-transporting properties, absorption profile, stability, electronic excitation analyses, solubility, open-circuit voltage, and energy loss ability of engineered SMDs and a reference SMD (<strong>PCz(DPP)</strong>_{<strong>2</strong>}) are investigated. The results showed that the engineered SMDs have low bandgaps (1.73 to 2.25 eV), low energy losses (0.24 to 0.81 eV), high light-harvesting efficiency (0.0450 to 0.8095), high absorption (extending to the near-infrared (NIR) region), superior solubility (except <strong>CTQT</strong> SMD), and low exciton binding energy (except <strong>CTQT</strong> and <strong>CTQDT</strong> SMDs) with comparable stability than <strong>PCz(DPP)</strong>_{<strong>2</strong>} SMD. Analyses of the transition density matrix, hole electron distribution, and inter-fragment charge transfer demonstrated that engineered SMDs (except <strong>CTQT</strong> SMD) indicated effective transfer of excited electrons from the donor to the acceptor portions, stronger exciton dissociation, minimal recombination losses, and high charge transfer compared to the <strong>PCz(DPP)</strong>_{<strong>2</strong>} SMD. Moreover, the results of hole hopping rate (3.023 × 10¹³ to 7.172 × 10¹⁴ s⁻¹), total amount of charge transfer (2.15 to 2.71 e), hole transfer integral (0.0709 to 0.2883 eV), and hole reorganization energy (0.1443 to 0.1906 eV) indicated that the engineered SMDs exhibited high-charge transport properties for high-efficiency OSCs. Therefore, these newly tailored SMDs are expected to significantly enhance the performance of OSCs in the future.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112612"},"PeriodicalIF":4.3,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377592","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A comprehensive review: Photodegradation of dyes with rare earth doped metal oxide nanoparticles for wastewater treatment","authors":"Himani Shukla ,&nbsp;Rajni Gautam ,&nbsp;Sushma ,&nbsp;Neeraj Kumari","doi":"10.1016/j.jpcs.2025.112593","DOIUrl":"10.1016/j.jpcs.2025.112593","url":null,"abstract":"<div><div>Photocatalytic degradation of organic dyes is one of the most important techniques to eliminate dyes from wastewater from industrial effluent. Since organic dyes are poisonous, carcinogenic, and resistant to standard treatment techniques, they pose a serious threat to human health and the environment. Their continued presence in aquatic environments endangers human health by lowering water quality and upsetting aquatic life. The technique of photodegradation of dyes has the potential to significantly improve wastewater treatment's sustainability, economy, and efficiency, which would be extremely beneficial to the environment and public health. This comprehensive review focuses on the applications of rare earth-doped metal oxide nanoparticles as highly effective photocatalysts for dye degradation under UV–visible light irradiation. Rare earth dopants enhance visible light absorption, improve charge separation, and facilitate the generation of reactive oxygen species that drive the oxidative degradation of dye molecules. Synthesis methods including sol-gel, hydrothermal, and plant-mediated approaches for producing rare earth-doped nanoparticles are outlined. Key factors affecting the efficiency of photodegradation, including pH levels, catalyst concentration, temperature, duration, and initial dye concentration, are analyzed. The review elucidates the mechanisms underlying the pathways of photocatalytic dye degradation facilitated by rare earth dopants. A comparative assessment underscores the superior performance of rare earth-doped nanoparticles over their non-doped counterparts across a diverse array of dyes. These nanoparticles present a promising and sustainable avenue for efficient wastewater treatment by enhancing the photocatalytic breakdown of organic dye pollutants. In the broader context of sustainable chemical production, rare earth-doped nanoparticles not only contribute to environmental protection but also align with green chemistry principles by reducing the need for harsh chemicals and minimizing energy consumption during catalytic processes. Furthermore, their potential for integration into larger-scale chemical production systems paves the way for innovative materials that can drive eco-friendly industrial processes. Lastly, prospects encompassing further refinement of nanoparticle structures, upscaling of production, and deeper insights into mechanisms are explored to advance rare earth-doped nanoparticles as sustainable and economically viable solutions for wastewater dye remediation and beyond, contributing to the circular economy and sustainable chemical production.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112593"},"PeriodicalIF":4.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143372949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electronic structure modulation and enhanced optical-thermoelectric performance through relativistic band engineering in Eu-doped La2O3 (1.25 %, 2.25 %): Advancing PC-LED technology via GGA+U+SOC analysis","authors":"Salman Ahmad,&nbsp;Amin Ur Rahman,&nbsp;Sikander Azam","doi":"10.1016/j.jpcs.2025.112621","DOIUrl":"10.1016/j.jpcs.2025.112621","url":null,"abstract":"<div><div>The study presents a comprehensive computational investigation of europium (Eu)-doped lanthanum oxide (La₂O₃), focusing on the intricate modifications of electronic, optical, and thermoelectric properties at dopant concentrations of 1.25 % and 2.25 %. Utilizing advanced first-principles calculations through Density Functional Theory (DFT) with generalized gradient approximation, Hubbard-U correction, and spin-orbit coupling (GGA + U + SOC), we systematically explored the quantum mechanical responses and structural transformations induced by precise Eu doping. We discovered that adding europium creates minor change at 1.25 %, however a significant change was observed at 2.25 % doping with respect to optoelectronic and thermoelectric properties. Our measured band gap for pristine La₂O₃ was 3.743 eV, for Eu–La₂O₃ was 2.522 eV and for 2Eu–La₂O₃ was 3.252 eV, where Eu–La₂O₃ shows one atom of Eu doped in La₂O₃ and 2Eu shows 02 atoms of Eu doped in La₂O₃. We also calculated the formation energies which shows that the materials are thermodynamically stable. The results provide critical insights into the fundamental mechanisms of dopant-induced property engineering, offering promising perspectives for advanced phosphor-converted light-emitting diode (PC-LED) technologies and highlighting the intricate relationship between dopant concentration and material performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112621"},"PeriodicalIF":4.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel and facile process for preparing green composite poly(ethylene oxide) electrolytes with highly enhanced ionic conductivity and electrochemical stability","authors":"Wei-Chi Lai,&nbsp;Yong-Hao Mo,&nbsp;Shen-Jhen Tseng","doi":"10.1016/j.jpcs.2025.112615","DOIUrl":"10.1016/j.jpcs.2025.112615","url":null,"abstract":"<div><div>In this study, we propose a novel and simple method to produce green composite polymer electrolytes (CPEs) with significantly enhanced electrochemical performance through electrospinning. Unlike the commonly used method of immersing electrospun polymers in a liquid electrolyte solution, our approach employs a direct blending method by mixing polymer, salt, and solvent to create nanofibrous solid polymer electrolytes. Our method employs water as a solvent and eco-friendly poly (ethylene oxide) (PEO) as the polymer matrix, incorporating varying amounts of environmentally benign inorganic nanofiller silica (SiO₂). The electrospinning process, combined with the addition of SiO₂, induces a noticeable reduction in the crystallinity of PEO, leading to a significant enhancement in ionic conductivity. The electrospun nanofiber CPEs exhibit an impressive maximum ionic conductivity of 4.67 × 10⁻⁴ S cm⁻¹. The addition of SiO₂ to PEO increases conductivity by reducing crystallinity and creating pathways for easier ion movement. Furthermore, linear sweep voltammetry validates that the addition of SiO₂ significantly improves the electrochemical stability of CPEs. Capacitors utilizing our fabricated CPEs with SiO₂ demonstrate superior ideal double-layer capacitor behaviors and high charge-discharge efficiency. This innovative and non-toxic manufacturing process holds promise for developing high-conductivity green CPEs with potential applications in optoelectronic and electrochemical devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112615"},"PeriodicalIF":4.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143333594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical design of 2D hybrid lead-free halide perovskites for photovoltaic applications","authors":"Huanhuan Li,&nbsp;Biao Ding,&nbsp;Shuai Zhao,&nbsp;Lin Chen","doi":"10.1016/j.jpcs.2025.112619","DOIUrl":"10.1016/j.jpcs.2025.112619","url":null,"abstract":"<div><div>Two-dimensional hybrid halide perovskites are emerging as promising candidates for optoelectronic applications due to their enhanced environmental stability, tunable structure and bandgap, and high quantum efficiency. However, the risk of toxic lead leakage and inherent instability remain significant challenges for the large-scale commercialization of organic-inorganic halide perovskites. In this study, we conducted first-principles investigations into the optoelectronic properties of a series of two-dimensional hybrid lead-free halide perovskite materials, BAMX₂Y₂ (BA = C₄H₉NH₃⁺; M = Sb and Bi; X, Y<img>Cl, Br, and I) and assessed their photovoltaic performances based on drift-diffusion simulations. The antimony-based compounds BASbI₄, BASbCl₂I₂, and BASbBr₂I₂ are predicted to have desired direct bandgaps within the optimal range and exhibit strong absorption capacity for visible light. Based on these favorable properties, we simulated the photovoltaic performance of thin-film solar cells based on these materials using the SCAPS-1D code, achieving high power conversion efficiencies of 26.15 %, 22.91 %, and 22.31 %, respectively. These results suggest that BASbI₄, BASbBr₂I₂, and BASbCl₂I₂ could serve as potential alternatives to lead-based halide perovskites in photovoltaic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112619"},"PeriodicalIF":4.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143333590","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}