Pub Date : 2026-04-01Epub Date: 2025-12-05DOI: 10.1016/j.jpcs.2025.113403
Rohin Sharma, Diem Thi-Xuan Dang, Lilia M. Woods
Magnetism in doped transition metal dichalcogenide monolayers and van der Waals interfaced materials have motivated the search for sustainable magnetic states at the nanoscale with the prospect of building devices for spintronics applications. In this study, we report the existence of magnetism in a heterostructure made up of an MoSe2 transition metal dichalcogenide monolayer and a V2O5 substrate. Using density functional theory simulations, we find that ferromagnetic ordering can be found in the heterostructure even though the individual components are nonmagnetic. By examining the electronic structure and magnetic properties of this system we find how the occurring ferromagnetism evolves if the transition metal dichalcogenide or the V2O5 substrate can host point defects. Our study suggests that the balance between charge transfer and spin reorganization can lead to interface magnetism in novel hybrid materials.
{"title":"Magnetism at the interface of MoSe2/V2O5 heterostructures","authors":"Rohin Sharma, Diem Thi-Xuan Dang, Lilia M. Woods","doi":"10.1016/j.jpcs.2025.113403","DOIUrl":"10.1016/j.jpcs.2025.113403","url":null,"abstract":"<div><div>Magnetism in doped transition metal dichalcogenide monolayers and van der Waals interfaced materials have motivated the search for sustainable magnetic states at the nanoscale with the prospect of building devices for spintronics applications. In this study, we report the existence of magnetism in a heterostructure made up of an MoSe<sub>2</sub> transition metal dichalcogenide monolayer and a V<sub>2</sub>O<sub>5</sub> substrate. Using density functional theory simulations, we find that ferromagnetic ordering can be found in the <figure><img></figure> heterostructure even though the individual components are nonmagnetic. By examining the electronic structure and magnetic properties of this system we find how the occurring ferromagnetism evolves if the transition metal dichalcogenide or the V<sub>2</sub>O<sub>5</sub> substrate can host point defects. Our study suggests that the balance between charge transfer and spin reorganization can lead to interface magnetism in novel hybrid materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113403"},"PeriodicalIF":4.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734178","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}
Pub Date : 2026-04-01Epub Date: 2025-12-05DOI: 10.1016/j.jpcs.2025.113444
R. Kaviya , T. Arun , A. Murugesan , M. Loganathan
Growing environmental concerns regarding polyethylene terephthalate (PET) waste have necessitated the development of sustainable recycling technologies. The conversion of plastic waste into high-value metal-organic framework (MOF) materials has emerged as a promising approach to address both environmental and economic challenges. Due to their large surface area and high porosity of MOFs are excellent electrode materials for supercapacitors. This work investigates the efficient recovery of terephthalic acid (TPA) from PET via hydrolysis. Subsequently, Cu-MOF and Zn-MOF were synthesized hydrothermally using TPA obtained from recycled PET bottles. The electrochemical performance of these MOFs was evaluated in a 6 M KOH aqueous electrolyte using a three-electrode setup. Cu-MOF exhibited a higher specific capacitance (256.2 F/g at 1 A/g) compared to Zn-MOF (193.1 F/g). The asymmetric supercapacitor (ASC) device demonstrated excellent cycling stability, retaining 92.5 % of its initial capacitance and maintaining a coulombic efficiency of 98.7 % after 10,000 consecutive galvanostatic charge-discharge cycles at 2 A/g. These findings highlight a novel approach for converting waste PET bottles into high-performance MOFs for next-generation supercapacitor applications.
对聚对苯二甲酸乙二醇酯（PET）废物日益增长的环境问题要求发展可持续回收技术。将塑料废物转化为高价值金属有机框架（MOF）材料已成为解决环境和经济挑战的一种有前途的方法。mof具有比表面积大、孔隙率高等特点，是超级电容器极好的电极材料。研究了通过水解从PET中高效回收对苯二甲酸（TPA）。随后，利用回收PET瓶得到的TPA水热合成Cu-MOF和Zn-MOF。利用三电极装置在6 M KOH水溶液中评价了这些MOFs的电化学性能。Cu-MOF在1 a /g时比电容为256.2 F/g，高于Zn-MOF （193.1 F/g）。非对称超级电容器（ASC）器件表现出优异的循环稳定性，在2 a /g的恒流充放电循环后，保持了92.5%的初始电容，并保持了98.7%的库仑效率。这些发现强调了将废弃PET瓶转化为下一代超级电容器应用的高性能mof的新方法。
{"title":"Synthesis of efficient copper- and zinc-based MOFs using terephthalic acid linker derived from hydrothermal depolymerization of PET for advanced asymmetric supercapacitor applications","authors":"R. Kaviya , T. Arun , A. Murugesan , M. Loganathan","doi":"10.1016/j.jpcs.2025.113444","DOIUrl":"10.1016/j.jpcs.2025.113444","url":null,"abstract":"<div><div>Growing environmental concerns regarding polyethylene terephthalate (PET) waste have necessitated the development of sustainable recycling technologies. The conversion of plastic waste into high-value metal-organic framework (MOF) materials has emerged as a promising approach to address both environmental and economic challenges. Due to their large surface area and high porosity of MOFs are excellent electrode materials for supercapacitors. This work investigates the efficient recovery of terephthalic acid (TPA) from PET via hydrolysis. Subsequently, Cu-MOF and Zn-MOF were synthesized hydrothermally using TPA obtained from recycled PET bottles. The electrochemical performance of these MOFs was evaluated in a 6 M KOH aqueous electrolyte using a three-electrode setup. Cu-MOF exhibited a higher specific capacitance (256.2 F/g at 1 A/g) compared to Zn-MOF (193.1 F/g). The asymmetric supercapacitor (ASC) device demonstrated excellent cycling stability, retaining 92.5 % of its initial capacitance and maintaining a coulombic efficiency of 98.7 % after 10,000 consecutive galvanostatic charge-discharge cycles at 2 A/g. These findings highlight a novel approach for converting waste PET bottles into high-performance MOFs for next-generation supercapacitor applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113444"},"PeriodicalIF":4.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734179","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}
Pub Date : 2026-04-01Epub Date: 2025-12-11DOI: 10.1016/j.jpcs.2025.113455
Huiqing Hu, Jun Tai, Liangcai Wang
This paper proposes a novel vacuum thermionic device with dual-graphene -electrode structure. By integrating the latest graphene thermionic emission theory, Langmuir space charge effect theory and near-field thermal radiation principles, we constructed a theoretical calculation model of thermoelectric performance of this device. Leveraging this model, we conduct a systematic optimization analysis of the device's thermoelectric performance, exploring the effects of key parameters such as electrode temperature, work function and electrode spacing. Our findings provide valuable insights for the design and optimization of high-efficiency vacuum thermionic devices with dual-graphene-electrode.
{"title":"Thermoelectric performance optimization of vacuum thermionic devices with dual-graphene-electrode","authors":"Huiqing Hu, Jun Tai, Liangcai Wang","doi":"10.1016/j.jpcs.2025.113455","DOIUrl":"10.1016/j.jpcs.2025.113455","url":null,"abstract":"<div><div>This paper proposes a novel vacuum thermionic device with dual-graphene -electrode structure. By integrating the latest graphene thermionic emission theory, Langmuir space charge effect theory and near-field thermal radiation principles, we constructed a theoretical calculation model of thermoelectric performance of this device. Leveraging this model, we conduct a systematic optimization analysis of the device's thermoelectric performance, exploring the effects of key parameters such as electrode temperature, work function and electrode spacing. Our findings provide valuable insights for the design and optimization of high-efficiency vacuum thermionic devices with dual-graphene-electrode.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113455"},"PeriodicalIF":4.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734180","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}
Pub Date : 2026-04-01Epub Date: 2025-12-05DOI: 10.1016/j.jpcs.2025.113405
Balvinder Kaur , Pardeep Singh , Sonu , Archana Singh , Quyet Van Le , Van-Huy Nguyen , Aftab Aslam Parwaz Khan , Mohammad Asad , Pankaj Raizada , Khalid A. Alzahrani
Boron Nitride, a typical 2D wide-bandgap material formerly considered chemically inert, has now been transformed into a versatile photocatalytic material due to the tunable function of surface defects. In this critical review, we evaluate the properties, formation, and function of the surface defects in BN, focusing on the influence of surface defects on the photo-degradation and photocatalysis performance for the solar-to-fuel conversion. The major classes of defects have been classified, including native vacancies, n-dopants, structural perturbations, and topological manifold generations. This lends insight into their impact on charge carrier behavior, electronic structure, and interfacial chemistry based on experiment and first-principle theory. The relationship of these defects with photocatalytic performance is addressed over a broad range of signature reactions such as H2 evolution, CO2 reduction, pollutant degradation, and N2 fixation. Finally, emerging strategies such as atomic-scale defect modulation, machine learning design, and defect-mediated heterojunctions have been explored for the BN-based photocatalysts. The present contribution thus brings together the established knowledge and paves the way for the future of defect-based boron nitride systems for sustainable photochemical applications.
{"title":"Efficient surface defect engineering in boron nitride for advanced photocatalytic applications: DFT analysis, strategies, and catalytic performance","authors":"Balvinder Kaur , Pardeep Singh , Sonu , Archana Singh , Quyet Van Le , Van-Huy Nguyen , Aftab Aslam Parwaz Khan , Mohammad Asad , Pankaj Raizada , Khalid A. Alzahrani","doi":"10.1016/j.jpcs.2025.113405","DOIUrl":"10.1016/j.jpcs.2025.113405","url":null,"abstract":"<div><div>Boron Nitride, a typical 2D wide-bandgap material formerly considered chemically inert, has now been transformed into a versatile photocatalytic material due to the tunable function of surface defects. In this critical review, we evaluate the properties, formation, and function of the surface defects in BN, focusing on the influence of surface defects on the photo-degradation and photocatalysis performance for the solar-to-fuel conversion. The major classes of defects have been classified, including native vacancies, n-dopants, structural perturbations, and topological manifold generations. This lends insight into their impact on charge carrier behavior, electronic structure, and interfacial chemistry based on experiment and first-principle theory. The relationship of these defects with photocatalytic performance is addressed over a broad range of signature reactions such as H<sub>2</sub> evolution, CO<sub>2</sub> reduction, pollutant degradation, and N<sub>2</sub> fixation. Finally, emerging strategies such as atomic-scale defect modulation, machine learning design, and defect-mediated heterojunctions have been explored for the BN-based photocatalysts. The present contribution thus brings together the established knowledge and paves the way for the future of defect-based boron nitride systems for sustainable photochemical applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113405"},"PeriodicalIF":4.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734183","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}
Pub Date : 2026-04-01Epub Date: 2025-12-02DOI: 10.1016/j.jpcs.2025.113436
Wenhua Li , Yuqing Liu , Xinyang Xu , Yixin Sun , Qi Qi , Jiawen Liu , Zhonghua Li
Designing high-efficiency photocatalysts for H2 production is a very important and challenging task. In this work, by anchoring In doped CuCrO2 (CCIO) nanoparticles on B doped g-C3N4 porous nanotubes (BCNT), a novel CCIO/BCNT p-n junction photocatalysts were constructed. The results show that compared with g-C3N4 nanosheets (CNS), BCNT exhibits greatly enhanced photocatalytic activity, indicating that morphology of catalyst and B doping have significant impact on photocatalytic activity of CN. Through constructing a p-n junction using BCNT and CCIO, the obtained CCIO/BCNT p-n junction could obviously enhance photocatalytic activity of BCNT. The optimal doping amount of In is 5 %, and the optimal heterostructure 7 % CCIO/BCNT exhibits superior photocatalytic activity (11250.42 μmol g−1 h−1), which is approximately 5.5 times of pristine BCNT under visible light. It is mainly due to the morphology of nanotubes, indium doping and CCIO/BCNT p-n junction, greatly promoting the separation of carriers. Moreover, the possible charges transfer mechanism of CCIO/BCNT p-n junction photocatalysts was proposed.
{"title":"P-n heterostructured design of CuCr1-xInxO2/B doped g-C3N4 porous nanotubes for boosted photocatalytic hydrogen production activity","authors":"Wenhua Li , Yuqing Liu , Xinyang Xu , Yixin Sun , Qi Qi , Jiawen Liu , Zhonghua Li","doi":"10.1016/j.jpcs.2025.113436","DOIUrl":"10.1016/j.jpcs.2025.113436","url":null,"abstract":"<div><div>Designing high-efficiency photocatalysts for H<sub>2</sub> production is a very important and challenging task. In this work, by anchoring In doped CuCrO<sub>2</sub> (CCIO) nanoparticles on B doped g-C<sub>3</sub>N<sub>4</sub> porous nanotubes (BCNT), a novel CCIO/BCNT p-n junction photocatalysts were constructed. The results show that compared with g-C<sub>3</sub>N<sub>4</sub> nanosheets (CNS), BCNT exhibits greatly enhanced photocatalytic activity, indicating that morphology of catalyst and B doping have significant impact on photocatalytic activity of CN. Through constructing a p-n junction using BCNT and CCIO, the obtained CCIO/BCNT p-n junction could obviously enhance photocatalytic activity of BCNT. The optimal doping amount of In is 5 %, and the optimal heterostructure 7 % CCIO/BCNT exhibits superior photocatalytic activity (11250.42 μmol g<sup>−1</sup> h<sup>−1</sup>), which is approximately 5.5 times of pristine BCNT under visible light. It is mainly due to the morphology of nanotubes, indium doping and CCIO/BCNT p-n junction, greatly promoting the separation of carriers. Moreover, the possible charges transfer mechanism of CCIO/BCNT p-n junction photocatalysts was proposed.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113436"},"PeriodicalIF":4.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683269","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}
Pub Date : 2026-04-01Epub Date: 2025-12-03DOI: 10.1016/j.jpcs.2025.113439
J. P. C. do Nascimento , F. F. do Carmo , F. E. A. Nogueira , M. A. S. da Silva , C. Singh , R. S. da Silva , A. R. de Alexandria , A. S. B. Sombra
Er3+-doped LaNbO4 single-crystal fibers (SCFs) were obtained through the method laser-heated pedestal growth (LHPG) technique and their applications in thermometry were evaluated employing different approaches. X-ray diffraction demonstrated that all the analyzed fibers maintained the LaNbO4 host structure. Upconversion luminescence properties of the SCFs were investigated using excitation at 808 nm, revealing green and red emissions originating from Er3+ ions. To evaluate the optical thermometry performance, five temperature-sensing strategies were employed based on: thermal coupling level (TCL); non-thermally coupled level (NTCL); spectral position of the 2H11/2 emission band; linewidth broadening of emission band; and valley-to-peak ratio ratio (VPR) method. The obtained sensitivity values demonstrated that Er3+-doped LaNbO4 SCFs would be interesting candidates for applications in thermometry. Among the methods employed in this work, the greatest sensitivity was observed for the linewidth-broadening of emission band method, which presented a relative sensitivity of 4.95 % K−1 at 303 K.
{"title":"Approaches to contactless optical thermometer employing LaNbO4:Er3+ single-crystal fibers","authors":"J. P. C. do Nascimento , F. F. do Carmo , F. E. A. Nogueira , M. A. S. da Silva , C. Singh , R. S. da Silva , A. R. de Alexandria , A. S. B. Sombra","doi":"10.1016/j.jpcs.2025.113439","DOIUrl":"10.1016/j.jpcs.2025.113439","url":null,"abstract":"<div><div>Er<sup>3+</sup>-doped LaNbO<sub>4</sub> single-crystal fibers (SCFs) were obtained through the method laser-heated pedestal growth (LHPG) technique and their applications in thermometry were evaluated employing different approaches. X-ray diffraction demonstrated that all the analyzed fibers maintained the LaNbO<sub>4</sub> host structure. Upconversion luminescence properties of the SCFs were investigated using excitation at 808 nm, revealing green and red emissions originating from Er<sup>3+</sup> ions. To evaluate the optical thermometry performance, five temperature-sensing strategies were employed based on: thermal coupling level (TCL); non-thermally coupled level (NTCL); spectral position of the <sup>2</sup>H<sub>11/2</sub> emission band; linewidth broadening of emission band; and valley-to-peak ratio ratio (VPR) method. The obtained sensitivity values demonstrated that Er<sup>3+</sup>-doped LaNbO<sub>4</sub> SCFs would be interesting candidates for applications in thermometry. Among the methods employed in this work, the greatest sensitivity was observed for the linewidth-broadening of emission band method, which presented a relative sensitivity of 4.95 % K<sup>−1</sup> at 303 K.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113439"},"PeriodicalIF":4.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683264","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}
Pub Date : 2026-04-01Epub Date: 2025-12-06DOI: 10.1016/j.jpcs.2025.113450
Weng Pin Wong , George Elsa , Muhammad Norhaffis Mustafa , Ong Gerard , Yee Seng Tan , Rashmi Walvekar , Arshid Numan , Mohammad Khalid
This study presents a systematic optimization of microwave-assisted hydrothermal synthesis and thermal annealing of bismuth sulfide (Bi2S3) for thermoelectric applications. Using a design of experiments (DOE) approach, the optimal synthesis parameters were identified as a sulfur-to-bismuth (S:Bi) precursor ratio of 2.06, microwave temperature of 160 °C, and reaction duration of 16 min. These conditions yielded monoclinic cannonite (Bi2SO7) with a predicted dimensionless figure of merit (ZT) of 1.61 × 10−7. The experimental validation produced a ZT of 1.73 × 10−7, differing by only 7.2 % from the predicted value. A comparison with a Bi2S3 reference sample (BS9; S:Bi = 2, 80 °C, 30 min) revealed that although Bi2SO7 exhibited a higher as-synthesized ZT, thermal annealing increased the ZT of Bi2S3 but decreased that of Bi2SO7. In Bi2S3, annealing enhanced the crystallinity, electrical conductivity, and Seebeck coefficient, yielding a power factor of 23.36 μW/m·K2 and a ZT of 0.0133. However, excessive annealing leads to sulfur volatilization and performance loss. Structural and thermal stability analyses confirmed phase retention up to 600 °C, supporting the feasibility of Bi2S3-based materials for high-temperature thermoelectric applications. These findings establish a framework for optimizing Bi2S3 synthesis and post-treatment toward superior performance through doping and advanced annealing strategies.
{"title":"Tailoring microstructure and transport properties of bismuth sulfide via microwave-assisted synthesis for enhanced thermoelectric performance","authors":"Weng Pin Wong , George Elsa , Muhammad Norhaffis Mustafa , Ong Gerard , Yee Seng Tan , Rashmi Walvekar , Arshid Numan , Mohammad Khalid","doi":"10.1016/j.jpcs.2025.113450","DOIUrl":"10.1016/j.jpcs.2025.113450","url":null,"abstract":"<div><div>This study presents a systematic optimization of microwave-assisted hydrothermal synthesis and thermal annealing of bismuth sulfide (Bi<sub>2</sub>S<sub>3</sub>) for thermoelectric applications. Using a design of experiments (DOE) approach, the optimal synthesis parameters were identified as a sulfur-to-bismuth (S:Bi) precursor ratio of 2.06, microwave temperature of 160 °C, and reaction duration of 16 min. These conditions yielded monoclinic cannonite (Bi<sub>2</sub>SO<sub>7</sub>) with a predicted dimensionless figure of merit (<em>ZT</em>) of 1.61 × 10<sup>−7</sup>. The experimental validation produced a <em>ZT</em> of 1.73 × 10<sup>−7</sup>, differing by only 7.2 % from the predicted value. A comparison with a Bi<sub>2</sub>S<sub>3</sub> reference sample (BS9; S:Bi = 2, 80 °C, 30 min) revealed that although Bi<sub>2</sub>SO<sub>7</sub> exhibited a higher as-synthesized <em>ZT</em>, thermal annealing increased the <em>ZT</em> of Bi<sub>2</sub>S<sub>3</sub> but decreased that of Bi<sub>2</sub>SO<sub>7</sub>. In Bi<sub>2</sub>S<sub>3</sub>, annealing enhanced the crystallinity, electrical conductivity, and Seebeck coefficient, yielding a power factor of 23.36 μW/m·K<sup>2</sup> and a <em>ZT</em> of 0.0133. However, excessive annealing leads to sulfur volatilization and performance loss. Structural and thermal stability analyses confirmed phase retention up to 600 °C, supporting the feasibility of Bi<sub>2</sub>S<sub>3</sub>-based materials for high-temperature thermoelectric applications. These findings establish a framework for optimizing Bi<sub>2</sub>S<sub>3</sub> synthesis and post-treatment toward superior performance through doping and advanced annealing strategies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113450"},"PeriodicalIF":4.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837417","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}
The asymmetry in defect doping behavior has been widely observed across various nitride materials. In this study, we report a significant doping asymmetry in α-Ca3N2: p-type doping is strongly inhibited, whereas n-type doping is comparatively achievable, with lighter elements demonstrating greater effectiveness as dopants than their heavier counterparts. Using hybrid functional calculations in conjunction with self-consistent Fermi level analysis, we conduct a comprehensive first-principles investigation into the defect physics and doping characteristics of the wide-bandgap alkaline-earth nitride α-Ca3N2. Our findings indicate that intrinsic defects inherently favor n-type conductivity in α-Ca3N2, while p-type doping faces substantial challenges. These limitations arise primarily from the prevalence of nitrogen vacancies, the scarcity of dopants that simultaneously possess high solubility and shallow acceptor levels, and the relatively low valence band maximum (VBM) of Ca3N2. For n-type doping, elements including H, Si, Ge, Ga, O, and S are identified as viable candidates, with interstitial Si and Ge exhibiting particularly high doping efficiencies, whereas other dopants show limited efficacy. This observed doping trend not only extends to other group-II nitrides but also offers valuable guidance for the development of wide-bandgap nitride semiconductors more broadly.
{"title":"Nature and trend of defect doping in Ca3N2: A first-principles investigation","authors":"Shouze Qiu, Peng Xu, Liyin Zhang, Shun Guo, Jingya Tang","doi":"10.1016/j.jpcs.2025.113486","DOIUrl":"10.1016/j.jpcs.2025.113486","url":null,"abstract":"<div><div>The asymmetry in defect doping behavior has been widely observed across various nitride materials. In this study, we report a significant doping asymmetry in α-Ca<sub>3</sub>N<sub>2</sub>: p-type doping is strongly inhibited, whereas n-type doping is comparatively achievable, with lighter elements demonstrating greater effectiveness as dopants than their heavier counterparts. Using hybrid functional calculations in conjunction with self-consistent Fermi level analysis, we conduct a comprehensive first-principles investigation into the defect physics and doping characteristics of the wide-bandgap alkaline-earth nitride α-Ca<sub>3</sub>N<sub>2</sub>. Our findings indicate that intrinsic defects inherently favor n-type conductivity in α-Ca<sub>3</sub>N<sub>2</sub>, while p-type doping faces substantial challenges. These limitations arise primarily from the prevalence of nitrogen vacancies, the scarcity of dopants that simultaneously possess high solubility and shallow acceptor levels, and the relatively low valence band maximum (VBM) of Ca<sub>3</sub>N<sub>2</sub>. For n-type doping, elements including H, Si, Ge, Ga, O, and S are identified as viable candidates, with interstitial Si and Ge exhibiting particularly high doping efficiencies, whereas other dopants show limited efficacy. This observed doping trend not only extends to other group-II nitrides but also offers valuable guidance for the development of wide-bandgap nitride semiconductors more broadly.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113486"},"PeriodicalIF":4.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837415","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}
Water pollution caused by the synthetic dye Congo Red (CR) poses a significant environmental problem, necessitating effective remediation strategies. This study aimed to synthesize and characterize a cadmium/copper-based layered hydroxide chloride (Cd/Cu LHc) and evaluate its adsorption efficiency for CR removal using a shaker and ultrasonication. The material was synthesized via coprecipitation and characterized using Scanning Electron Microscopy–Energy Dispersive X-ray (SEM-EDX), Brunauer Emmett Teller surface area and Barrett–Joyner–Halenda pore distribution analyses (BET-BJH), X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), X-ray Photoelectron Spectroscopy (XPS), and Thermogravimetric Analysis (TGA). The results showed that Cd/Cu LHc has a layered structure, with a mesoporous morphology, and a specific surface area of 10.492 m2/g. The CdCu3(OH)6Cl2 phase was confirmed by the appearance of characteristic diffraction peaks in the XRD pattern. The FTIR, XRD, and XPS results before and after adsorption confirmed that the CR removal process took place through a dominant chemisorption mechanism. This finding was also supported by the optimum pH 8 value, which was above pHpzc, indicating a tendency for strong chemical interactions between the adsorbent and CR. The adsorption process followed a pseudo second order kinetic model and a Langmuir isotherm, with maximum capacities of 22.63 mg/g (shaking) and 130.06 mg/g (ultrasonication). Equilibrium was reached within 90 min with shaking and only 30 min with ultrasonication. Thermodynamic analysis revealed that shaking adsorption is endothermic and non-spontaneous, while ultrasonication is exothermic and spontaneous. Acetone was found to be the most effective eluent for desorption, reflecting the dominance of chemical binding with CR, consistent with the third eluent removing only the remaining physical interactions. This findings indicate that Cd/Cu LHc is an efficient adsorbent for the treatment of CR removal.
{"title":"Initial application of Cd/Cu layered hydroxide chloride as adsorbent for Congo Red removal from aqueous solution enhanced by ultrasonication","authors":"Wahyu Setiawan , Siska Nuri Fadilah , Putri Nurhafizah , Fakhili Gulo","doi":"10.1016/j.jpcs.2025.113448","DOIUrl":"10.1016/j.jpcs.2025.113448","url":null,"abstract":"<div><div>Water pollution caused by the synthetic dye Congo Red (CR) poses a significant environmental problem, necessitating effective remediation strategies. This study aimed to synthesize and characterize a cadmium/copper-based layered hydroxide chloride (Cd/Cu LHc) and evaluate its adsorption efficiency for CR removal using a shaker and ultrasonication. The material was synthesized via coprecipitation and characterized using Scanning Electron Microscopy–Energy Dispersive X-ray (SEM-EDX), Brunauer Emmett Teller surface area and Barrett–Joyner–Halenda pore distribution analyses (BET-BJH), X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), X-ray Photoelectron Spectroscopy (XPS), and Thermogravimetric Analysis (TGA). The results showed that Cd/Cu LHc has a layered structure, with a mesoporous morphology, and a specific surface area of 10.492 m<sup>2</sup>/g. The CdCu<sub>3</sub>(OH)<sub>6</sub>Cl<sub>2</sub> phase was confirmed by the appearance of characteristic diffraction peaks in the XRD pattern. The FTIR, XRD, and XPS results before and after adsorption confirmed that the CR removal process took place through a dominant chemisorption mechanism. This finding was also supported by the optimum pH 8 value, which was above pHpzc, indicating a tendency for strong chemical interactions between the adsorbent and CR. The adsorption process followed a pseudo second order kinetic model and a Langmuir isotherm, with maximum capacities of 22.63 mg/g (shaking) and 130.06 mg/g (ultrasonication). Equilibrium was reached within 90 min with shaking and only 30 min with ultrasonication. Thermodynamic analysis revealed that shaking adsorption is endothermic and non-spontaneous, while ultrasonication is exothermic and spontaneous. Acetone was found to be the most effective eluent for desorption, reflecting the dominance of chemical binding with CR, consistent with the third eluent removing only the remaining physical interactions. This findings indicate that Cd/Cu LHc is an efficient adsorbent for the treatment of CR removal.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113448"},"PeriodicalIF":4.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734175","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}
Pub Date : 2026-04-01Epub Date: 2025-12-11DOI: 10.1016/j.jpcs.2025.113447
Laila Almanqur
Progress in developing high-performance sustainable electrode materials is inevitable for advancing next-generation electrochemical energy storage systems. This study reports the synthesis, characterization and application of a novel barium-manganese-tin chalcogenide (BaMnSnS4) obtained by synthesizing chelation-assisted diethyldithiocarbamate ligand. The resulting chalcogenide material exhibited a mixed crystalline phase with an average crystallite size of 20.35 nm, as confirmed by X-ray diffraction and strong metal-sulfur bonding as evident by FTIR. The morphological analysis revealed fused rod-like particles, providing abundant active sites for ion transport. Optical measurements demonstrate semiconducting behavior with a direct band gap of 3.8 eV, suggesting potential photoactivity. Electrochemical testing in 1 M KOH using a three-electrode configuration shows exceptional capacitive performance, achieving a specific capacitance of 575.2 F g−1 and a power density of 4496 W kg−1. The low equivalent series resistance (Rs = 0.99 Ω) confirms excellent charge-transfer efficiency and interface stability. These results highlight BaMnSnS4 as a potential multifunctional electrode material, combining efficient redox activity, structural robustness and favorable electronic properties. This study proposes a sustainable synthesis approach and establishes a new chalcogenide-based platform for high-rate, high-power energy storage applications.
开发高性能可持续电极材料是推进下一代电化学储能系统的必然要求。本文报道了一种新型螯合辅助二乙基二硫代氨基甲酸酯配体的合成、表征和应用。通过x射线衍射和红外光谱（FTIR）分析，得到的硫族化合物为混合晶相，平均晶粒尺寸为20.35 nm。形态分析显示熔融棒状颗粒，为离子运输提供了丰富的活性位点。光学测量显示半导体行为，直接带隙为3.8 eV，表明潜在的光活性。在1 M KOH条件下，采用三电极结构进行电化学测试，显示出优异的电容性能，比电容达到575.2 F g−1，功率密度达到4496 W kg−1。低等效串联电阻（Rs = 0.99 Ω）证实了优异的电荷转移效率和界面稳定性。这些结果突出了BaMnSnS4作为一种潜在的多功能电极材料，具有高效的氧化还原活性，结构坚固性和良好的电子性能。本研究提出了一种可持续的合成方法，并建立了一个新的基于硫族化合物的高速率、高功率储能应用平台。
{"title":"Quaternary alkaline-transition metal sulfide (Ba–Mn–Sn) for advanced energy storage capacitive applications","authors":"Laila Almanqur","doi":"10.1016/j.jpcs.2025.113447","DOIUrl":"10.1016/j.jpcs.2025.113447","url":null,"abstract":"<div><div>Progress in developing high-performance sustainable electrode materials is inevitable for advancing next-generation electrochemical energy storage systems. This study reports the synthesis, characterization and application of a novel barium-manganese-tin chalcogenide (BaMnSnS<sub>4</sub>) obtained by synthesizing chelation-assisted diethyldithiocarbamate ligand. The resulting chalcogenide material exhibited a mixed crystalline phase with an average crystallite size of 20.35 nm, as confirmed by X-ray diffraction and strong metal-sulfur bonding as evident by FTIR. The morphological analysis revealed fused rod-like particles, providing abundant active sites for ion transport. Optical measurements demonstrate semiconducting behavior with a direct band gap of 3.8 eV, suggesting potential photoactivity. Electrochemical testing in 1 M KOH using a three-electrode configuration shows exceptional capacitive performance, achieving a specific capacitance of 575.2 F g<sup>−1</sup> and a power density of 4496 W kg<sup>−1</sup>. The low equivalent series resistance (R<sub>s</sub> = 0.99 Ω) confirms excellent charge-transfer efficiency and interface stability. These results highlight BaMnSnS<sub>4</sub> as a potential multifunctional electrode material, combining efficient redox activity, structural robustness and favorable electronic properties. This study proposes a sustainable synthesis approach and establishes a new chalcogenide-based platform for high-rate, high-power energy storage applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"211 ","pages":"Article 113447"},"PeriodicalIF":4.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734187","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}
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