Journal of Physics and Chemistry of Solids最新文献

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Synergistic performance of barium organic framework-based composite as positive electrode for sustainable hybrid supercapacitors 钡有机框架基复合材料作为可持续混合超级电容器正极的协同性能
IF 4.9 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2026-06-01 Epub Date: 2026-01-26 DOI: 10.1016/j.jpcs.2026.113562
Asmaa Fathy Abd Elaziz Kassem , Ebraheem Abdu Musad Saleh , M. Shoaib , K. Mahmud , S. Siddique , Ismail Hassan , Marwa Mostafa Moharam Haqqi Mohammed , Kakul Husain , Nusiba Mohammed Modawe Alshik , Walaa Ibrahim Ahmed Ibrahim
{"title":"Synergistic performance of barium organic framework-based composite as positive electrode for sustainable hybrid supercapacitors","authors":"Asmaa Fathy Abd Elaziz Kassem ,&nbsp;Ebraheem Abdu Musad Saleh ,&nbsp;M. Shoaib ,&nbsp;K. Mahmud ,&nbsp;S. Siddique ,&nbsp;Ismail Hassan ,&nbsp;Marwa Mostafa Moharam Haqqi Mohammed ,&nbsp;Kakul Husain ,&nbsp;Nusiba Mohammed Modawe Alshik ,&nbsp;Walaa Ibrahim Ahmed Ibrahim","doi":"10.1016/j.jpcs.2026.113562","DOIUrl":"10.1016/j.jpcs.2026.113562","url":null,"abstract":"<div><div>The rising demand for high-performance and long-lasting energy storage materials has led to the development of hybrid supercapacitor electrodes which combine both improved electrochemical kinetics and enhanced structural stability. A barium-based organic framework (Ba-OF) and its composite with praseodymium oxide (Ba-OF/Pr<sub>6</sub>O<sub>11</sub>) were prepared and thoroughly characterized for their charge storage mechanism. Afterward, the materials' electrochemical properties were analyzed in a three-electrode system. The result of Ba-OF/Pr<sub>6</sub>O<sub>11</sub> composite had greater redox activity as well as faster charge transport. A hybrid supercapacitor cell was fabricated using Ba-OF/Pr<sub>6</sub>O<sub>11</sub> and activated carbon as the positive and negative electrodes, respectively. The device provides a specific capacity of 444 C/g at a current density of 0.6 A/g and their energy and power densities are 98.66 Wh/kg and 3200 W/kg, respectively. The device has reasonable cyclic stability and coulombic efficiency of 98.5 % and 97.8 % respectively after 5000 charge discharge cycles. Moreover, the semi-empirical method also helped to quantify the capacitive and diffusion-controlled contributions, which substantiated that the synergy of the electrochemistry and the structural stability of the Ba-OF/Pr<sub>6</sub>O<sub>11</sub> composite enhanced the supercapacitor performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113562"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191442","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}
引用次数: 0
Mn, Co and Ti doped Nanocages (Mn2–C48, Co2–Si52 and Ti2–B30P30) and Mn, Co and Ti doped C-, Si- and BP-Nanotubes (5, 0), (6, 0) and (7, 0) as effective catalysts for CO2 reduction reaction Mn、Co和Ti掺杂的纳米笼(Mn2-C48、CO2 - si52和Ti2-B30P30)和Mn、Co和Ti掺杂的C-、Si-和bp -纳米管(5,0)、(6,0)和(7,0)作为CO2还原反应的有效催化剂
IF 4.9 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2026-06-01 Epub Date: 2026-01-29 DOI: 10.1016/j.jpcs.2026.113544
Cuiyu Sun , Fadhil Sead , Saodat Mirsalimova , Varagunapandiyan Natarajan , Aseel Smerat , Jinke Zhang , Mohammad Mahtab Alam , Tiang Hengo
{"title":"Mn, Co and Ti doped Nanocages (Mn2–C48, Co2–Si52 and Ti2–B30P30) and Mn, Co and Ti doped C-, Si- and BP-Nanotubes (5, 0), (6, 0) and (7, 0) as effective catalysts for CO2 reduction reaction","authors":"Cuiyu Sun ,&nbsp;Fadhil Sead ,&nbsp;Saodat Mirsalimova ,&nbsp;Varagunapandiyan Natarajan ,&nbsp;Aseel Smerat ,&nbsp;Jinke Zhang ,&nbsp;Mohammad Mahtab Alam ,&nbsp;Tiang Hengo","doi":"10.1016/j.jpcs.2026.113544","DOIUrl":"10.1016/j.jpcs.2026.113544","url":null,"abstract":"<div><div>In this work, the possible mechanisms for CO<sub>2</sub>-RR on Mn, Co and Ti doped Nanocages (Mn<sub>2</sub>–C<sub>48</sub>, Co<sub>2</sub>–Si<sub>52</sub> and Ti<sub>2</sub>–B<sub>30</sub>P<sub>30</sub>) and Mn, Co and Ti doped C-, Si- and BP-Nanotubes (5, 0), (6, 0) and (7, 0) are investigated. The capacities and potential of Mn, Co and Ti doped Nanocages and Nanotubes as catalysts for CO<sub>2</sub>-RR are compared with other metal based catalysts. The C–C coupling and hydrogen evolution reaction on surfaces of Mn, Co and Ti doped Nanocages and Nanotubes are investigated for CO<sub>2</sub> reduction reaction are investigated. The thermodynamics parameters of reaction step of CO<sub>2</sub>-RR on Mn, Co and Ti doped Nanocages and Nanotubes are calculated and compared to propose the new metal doped nanocages and nanotubes with high efficiency. The CH<sub>4</sub> formation is the favorable pathway of CO<sub>2</sub> reduction reaction on Mn, Co and Ti doped Nanocages and Nanotubes. The over-potential (η<sup>CH4</sup>) for CO<sub>2</sub>-RR on Mn, Co and Ti doped Nanocages and Nanotubes are lower than Pb, Pt, Au, Ag, Cu and Fe based nano-structures. Finally, the Mn, Co and Ti doped nanotubes (7, 0) are proposed as catalysts for CO<sub>2</sub>-RR to product the CH<sub>4</sub> at normal temperature.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113544"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191867","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}
引用次数: 0
Rice husk ash–supported CdS composites for efficient photocatalytic degradation of metronidazole with minimized phytotoxicity 稻壳灰分负载CdS复合材料光催化降解甲硝唑的研究
IF 4.9 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2026-06-01 Epub Date: 2026-01-21 DOI: 10.1016/j.jpcs.2026.113550
Aimée Giovanna Jerônimo , Kallyandra Amorim , Willams Albuquerque , Pollyana Trigueiro , Y. Romaguera-Barcelay , Rodrigo Prado Feitosa , Maria del Mar Orta , Josy A. Osajima , Ramón Raudel Peña-Garcia
{"title":"Rice husk ash–supported CdS composites for efficient photocatalytic degradation of metronidazole with minimized phytotoxicity","authors":"Aimée Giovanna Jerônimo ,&nbsp;Kallyandra Amorim ,&nbsp;Willams Albuquerque ,&nbsp;Pollyana Trigueiro ,&nbsp;Y. Romaguera-Barcelay ,&nbsp;Rodrigo Prado Feitosa ,&nbsp;Maria del Mar Orta ,&nbsp;Josy A. Osajima ,&nbsp;Ramón Raudel Peña-Garcia","doi":"10.1016/j.jpcs.2026.113550","DOIUrl":"10.1016/j.jpcs.2026.113550","url":null,"abstract":"<div><div>In this work, cadmium sulfide–rice husk ash (CdS/RHA) composites were synthesized by co-precipitation of cadmium nitrate and ammonium sulfide, followed by dispersion and assembly of the resulting cadmium sulfide nanoparticles with rice husk ash at mass ratios of 1:1, 1:2, and 1:3. Structural analysis using X-ray diffraction (XRD) confirmed the presence of hexagonal and cubic cadmium sulfide, as well as α-quartz (SiO<sub>2</sub>). Additionally, Raman spectroscopy, Fourier transform infrared spectroscopy (FTIR), and scanning electron microscopy coupled with energy-dispersive analysis (EDS) demonstrated strong interfacial contact and a uniform dispersion of nanoparticles. Nitrogen adsorption–desorption measurements revealed mesoporous surfaces, with specific surface areas of 15.9, 9.3, and 6.1 m<sup>2</sup> g<sup>−1</sup> for the 1:1, 1:2, and 1:3 composites, respectively. Diffuse reflectance spectroscopy (DRS) showed negligible changes in the optical band gap (2.413–2.434 eV) but a 20–35 % decrease in visible reflectance upon incorporation of ash. Photoluminescence measurements showed a quenching of near-band-edge emission for the CdS/RHA composites, indicating enhanced separation of photogenerated charges. Lettuce seed bioassays revealed that the control exhibited a germination rate of 76.5 % under the test conditions, whereas pure cadmium sulfide and the CdS/RHA(1:1) composite completely inhibited germination, while the 1:2 and 1:3 composites restored germination rates to 31.5(2)% and 50.0(1)% at 1000 μg mL<sup>−1</sup>, respectively. Under UV irradiation, the CdS/RHA(1:1) composite achieved 83.5(2)% degradation of metronidazole (MNZ) in 150 min (apparent rate constant, k = 0.01239 min<sup>−1</sup>), outperforming the 1:2 (74.0(1) %, k = 0.01000 min<sup>−1</sup>) and 1:3 (74.8(1) %, k = 0.009713 min<sup>−1</sup>) materials. Complementary dark experiments revealed that adsorption alone was responsible for only 11.1 %, 18.0 %, and 15.2 % removal in the 1:1, 1:2, and 1:3 composites, respectively, confirming that metronidazole removal was primarily photocatalytic. Scavenger tests identified photogenerated holes and electrons as the primary reactive species, with superoxide radicals playing a secondary role. The CdS/RHA(1:1) composite retained 40.3(1)% of its initial activity after three consecutive reuse cycles, with degradation efficiencies decreasing from 83.5 % in the first cycle to 58.4 % and 40.3 % in the second and third cycles, respectively. These results demonstrate that integrating CdS with rice husk ash yields a recyclable, high-performance photocatalyst with reduced phytotoxicity at higher RHA loadings, suitable for sustainable pharmaceutical removal from water.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113550"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191868","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}
引用次数: 0
Mechanism of temperature-induced in-situ phase transition of BiOCOOH for regulating built-in electric field intensity in heterojunctions 温度诱导BiOCOOH原位相变调控异质结内建电场强度的机理
IF 4.9 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2026-06-01 Epub Date: 2026-02-10 DOI: 10.1016/j.jpcs.2026.113595
Xinyang He , Ying Lv , Dapeng Qin , Meixia Xiao , Lei Wang , Weiwei Han
{"title":"Mechanism of temperature-induced in-situ phase transition of BiOCOOH for regulating built-in electric field intensity in heterojunctions","authors":"Xinyang He ,&nbsp;Ying Lv ,&nbsp;Dapeng Qin ,&nbsp;Meixia Xiao ,&nbsp;Lei Wang ,&nbsp;Weiwei Han","doi":"10.1016/j.jpcs.2026.113595","DOIUrl":"10.1016/j.jpcs.2026.113595","url":null,"abstract":"<div><div>The simultaneous removal of organic dyes and heavy metal ions from complex wastewater remains a formidable challenge due to the competitive redox requirements of different pollutants. In this work, we report a robust in-situ phase transformation strategy to construct a temperature-mediated S-scheme Bi<sub>2</sub>WO<sub>6</sub>/Bi<sub>2</sub>O<sub>2</sub>CO<sub>3</sub> heterojunction. By precisely modulating the hydrothermal temperature, the BiOCOOH phase was strategically transformed into Bi<sub>2</sub>O<sub>2</sub>CO<sub>3</sub> on the Bi<sub>2</sub>WO<sub>6</sub> surface, establishing an intimate interfacial contact. The resulting heterojunction induces a potent internal electric field (IEF), which dictates a high-efficiency S-scheme charge transfer pathway. This mechanism not only maximizes the spatial separation of photogenerated carriers but also preserves the powerful redox potentials of the individual components. Under visible light irradiation, the optimized BCW-2 catalyst exhibited exceptional performance, achieving near-complete removal of Rhodamine B (RhB) and Cr(VI) within 90 min, with reaction rate constants of 0.08911 min<sup>−1</sup> and 0.06157 min<sup>−1</sup>, respectively. Detailed experimental characterizations and density functional theory (DFT) calculations provided deep mechanistic insights into the band alignment and interfacial electronic behavior, confirming the S-scheme pathway. This study offers a transformative paradigm for the rational design of S-scheme heterojunctions with tailored redox capabilities for advanced environmental remediation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113595"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191866","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}
引用次数: 0
Re-defining electro capacitance and electro catalysis: Using novel Sb2S3:CoS2:Ni3S2, trio metallic chalcogenide as electrode material in supercapacitors and as catalyst in electrolysis of water for eco-friendly energy sector 重新定义电容和电催化:利用新型Sb2S3:CoS2:Ni3S2,三金属硫族化物作为超级电容器的电极材料和环保能源领域电解水的催化剂
IF 4.9 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2026-06-01 Epub Date: 2026-02-06 DOI: 10.1016/j.jpcs.2026.113587
Muhammad Ijaz , Khuram Shahzad Ahmad , Jehad S. Al-Hawadi , Manal Alruwaili , Mansour Alhabradi , Amal Baqais , Khalid Aljohani , Bassam S. Aljohani , Bhumikaben Makawana , Ram K. Gupta
{"title":"Re-defining electro capacitance and electro catalysis: Using novel Sb2S3:CoS2:Ni3S2, trio metallic chalcogenide as electrode material in supercapacitors and as catalyst in electrolysis of water for eco-friendly energy sector","authors":"Muhammad Ijaz ,&nbsp;Khuram Shahzad Ahmad ,&nbsp;Jehad S. Al-Hawadi ,&nbsp;Manal Alruwaili ,&nbsp;Mansour Alhabradi ,&nbsp;Amal Baqais ,&nbsp;Khalid Aljohani ,&nbsp;Bassam S. Aljohani ,&nbsp;Bhumikaben Makawana ,&nbsp;Ram K. Gupta","doi":"10.1016/j.jpcs.2026.113587","DOIUrl":"10.1016/j.jpcs.2026.113587","url":null,"abstract":"<div><div>Due to its adaptability in a range of technologies, electrochemical energy storage has drawn the interest of researchers and energy investors. Therefore the current study has created a novel Sb<sub>2</sub>S<sub>3</sub>:CoS<sub>2</sub>:Ni<sub>3</sub>S<sub>2</sub> trio metallic chalcogenide by combining a mixture of three metallic salts with a diethyl dithiocarbamate ligand. When used as an electrode material, this trio metallic chalcogenide exhibits improved performance in energy capacitive devices and electro-catalyzed water splitting which produces environmentally beneficial hydrogen energy. According to Tauc plot in UV-Vis, this photovoltaic electrode material has outstanding optical properties with a band gap energy of 2.58eV and an effective crystalline nature with an average crystallite size of 50.2 nm in X-Ray diffractrogram. In metal chalcogenide, metal sulphide bond has been depicted between 607 cm<sup>−1</sup> to 890 cm<sup>−1</sup> utilizing Infrared spectra. SEM images at different resolutions show the rod-shaped arrangement with a high volume to mass ratio which gives its highly active electrochemical properties like good energy storing as well as electro-active catalytic nature. Using a 1 M KOH as an electrolyte, the novel Sb<sub>2</sub>S<sub>3</sub>:CoS<sub>2</sub>:Ni<sub>3</sub>S<sub>2</sub> trio metallic chalcogenide material has been electro-analyzed in a three-electrodes setup. In CV &amp; GCD, it exhibits good specific capacitance of 273.5 F/g and a power density of 1519 W/kg, making it an effective electrode material. According to the EIS result, its small series resistance (Rs) is 0.44 Ω. When it comes to electrolyze the water for the evolution of H<sub>2</sub> and O<sub>2</sub>, this Sb<sub>2</sub>S<sub>3</sub>:CoS<sub>2</sub>:Ni<sub>3</sub>S<sub>2</sub> electrode material has an efficient electro-catalytic nature. The Sb<sub>2</sub>S<sub>3</sub>:CoS<sub>2</sub>:Ni<sub>3</sub>S<sub>2</sub> trio metallic chalcogenide exhibits an OER over-potential of 121 mV with a Tafel slop of 56.5 mV/dec in the oxygen evolution reaction(OER) and a HER over-potential of 142 mV with a Tafel slop of 146mV/dec in the hydrogen evolution reaction (HER). By using Chronoamperometry (CA), effective stability of trio metallic chalcogenides Sb<sub>2</sub>S<sub>3</sub>:CoS<sub>2</sub>:Ni<sub>3</sub>S<sub>2</sub> has been investigated effectively by using time interval of 24 h. This shows electroactive nature of trio metallic chalcogenide Sb<sub>2</sub>S<sub>3</sub>:CoS<sub>2</sub>:Ni<sub>3</sub>S<sub>2</sub> material.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113587"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191446","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}
引用次数: 0
Critical role of the depolarization temperature on the electrocaloric response and energy storage performance in the (Bi0.5Na0.5)0.92Ba0.08TiO3 ceramic system 退极化温度对(Bi0.5Na0.5)0.92Ba0.08TiO3陶瓷体系的电热响应和储能性能的影响
IF 4.9 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2026-05-01 Epub Date: 2026-01-23 DOI: 10.1016/j.jpcs.2026.113557
Sobhan M. Fathabad , Vladimir V. Shvartsman , Andrei N. Salak , Tongqing Yang , Doru C. Lupascu , J.D.S. Guerra , A. Peláiz-Barranco
{"title":"Critical role of the depolarization temperature on the electrocaloric response and energy storage performance in the (Bi0.5Na0.5)0.92Ba0.08TiO3 ceramic system","authors":"Sobhan M. Fathabad ,&nbsp;Vladimir V. Shvartsman ,&nbsp;Andrei N. Salak ,&nbsp;Tongqing Yang ,&nbsp;Doru C. Lupascu ,&nbsp;J.D.S. Guerra ,&nbsp;A. Peláiz-Barranco","doi":"10.1016/j.jpcs.2026.113557","DOIUrl":"10.1016/j.jpcs.2026.113557","url":null,"abstract":"<div><div>The electrocaloric effect and energy-storage performance of the (Bi<sub>0.5</sub>Na<sub>0.5</sub>)<sub>0.92</sub>Ba<sub>0.08</sub>TiO<sub>3</sub> (BNT–8BT) ceramic composition were explored from 250 to 450 K. Anomalous behavior was observed in both the recovered energy density (<em>J</em><sub>R</sub>) as well as the adiabatic temperature change (Δ<em>T</em><sub>IEC</sub>), obtained from the <em>P</em>–<em>E</em> dependence, which extend in a broad temperature range around the previously reported depolarization temperature (<em>T</em><sub>d</sub> = 416 K) for this composition. Maximum values of 360 mJ/cm<sup>3</sup> and 37 %, were obtained at 410 K for <em>J</em><sub>R</sub> and <em>η</em>, respectively. A strong discrepancy between the values obtained from direct measurements (Δ<em>T</em><sub>DEC</sub>) and indirect estimation (Δ<em>T</em><sub>IEC</sub>) of the electrocaloric effect was observed, which originates from the irreversibility feature of the field-induced phase transition. Δ<em>T</em><sub>DEC</sub> is positive in the entire studied temperature range and monotonously increases with the increasing electric field. However, Δ<em>T</em><sub>IEC</sub> yields negative values for several temperatures, and changes non-monotonously with the applied field. Furthermore, a significant anomaly in the pyroelectric coefficient is observed around the depolarization temperature, showing a high pyroelectric coefficient value (<em>p</em> ≈ 0.01 μC/cm<sup>2</sup>⋅K) at room temperature. The obtained results confirm the multifunctional characteristic of the studied ceramic composition and reveal this material as an environmentally friendly lead-free candidate for using in strategic applications based on energy-storage and electrocaloric devices, where the physical properties can be tailored for the operating temperature range close to the depolarization temperature.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"212 ","pages":"Article 113557"},"PeriodicalIF":4.9,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023987","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}
引用次数: 0
Unveiling the photovoltaic potential of lead-free Cs2TeI6 perovskite: A combined DFT and SCAPS-1D analysis for achieving efficiency beyond 28.8 % 揭示无铅Cs2TeI6钙钛矿的光伏潜力:结合DFT和SCAPS-1D分析,实现超过28.8%的效率
IF 4.9 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2026-05-01 Epub Date: 2026-01-22 DOI: 10.1016/j.jpcs.2026.113546
Youze Sun , Mengxue Hu , Sheng Ye , Yitao Yin , Junfeng Qu , Min Lai , Jingkun Xu
{"title":"Unveiling the photovoltaic potential of lead-free Cs2TeI6 perovskite: A combined DFT and SCAPS-1D analysis for achieving efficiency beyond 28.8 %","authors":"Youze Sun ,&nbsp;Mengxue Hu ,&nbsp;Sheng Ye ,&nbsp;Yitao Yin ,&nbsp;Junfeng Qu ,&nbsp;Min Lai ,&nbsp;Jingkun Xu","doi":"10.1016/j.jpcs.2026.113546","DOIUrl":"10.1016/j.jpcs.2026.113546","url":null,"abstract":"<div><div>Of growing interest in the field of photovoltaics is the development of environmentally benign, high-performance absorber materials to replace toxic lead-based perovskites. Cs<sub>2</sub>TeI<sub>6</sub>, a lead-free vacancy-ordered double perovskite, has emerged as a highly promising candidate due to its ideal bandgap and excellent optoelectronic properties. This study comprehensively investigates the photovoltaic potential of lead-free perovskite Cs<sub>2</sub>TeI<sub>6</sub> through a combined approach of density functional theory calculations and SCAPS-1D numerical simulations. The results reveal that Cs<sub>2</sub>TeI<sub>6</sub> exhibits a indirect bandgap of 1.242 eV, excellent optical absorption characteristics (&gt;10<sup>5</sup> cm<sup>−1</sup>), and suitable band alignment, making it a promising absorber material for environmentally friendly solar cells. Through the systematic optimization of key device parameters, such as the electron transport layer material (TiO<sub>2</sub>, WS<sub>2</sub>, Cd<sub>0.5</sub>Zn<sub>0.5</sub>S, ZnO), absorber thickness (0.5–1.5 μm), and defect density (10<sup>12</sup>-10<sup>16</sup> cm<sup>−3</sup>), the device with Cd<sub>0.5</sub>Zn<sub>0.5</sub>S as the electron transport layers (ETL) achieved a remarkable power conversion efficiency (PCE) of up to 28.85 % at a low defect density of 10<sup>12</sup> cm<sup>−3</sup>. Furthermore, the effects of operating temperature (300–420 K), series resistance, and shunt resistance on performance were analyzed, demonstrating good thermal stability and practical feasibility. This work provides valuable insights into the design and optimization of high-efficiency, lead-free perovskite solar cells based on Cs<sub>2</sub>TeI<sub>6</sub>.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"212 ","pages":"Article 113546"},"PeriodicalIF":4.9,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146078259","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}
引用次数: 0
First-principles exploration of lead-free halide double perovskites Cs2BBr6 (B = Si, Ti, Sn) as candidates for hydrogen production and CO2 reduction 无铅卤化物双钙钛矿Cs2BBr6 (B = Si, Ti, Sn)作为制氢和二氧化碳还原候选者的第一性原理探索
IF 4.9 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2026-05-01 Epub Date: 2026-01-22 DOI: 10.1016/j.jpcs.2026.113554
Meryem Sabri, Houda Siah, Aya Chelh, Hamid Ez-Zahraouy
{"title":"First-principles exploration of lead-free halide double perovskites Cs2BBr6 (B = Si, Ti, Sn) as candidates for hydrogen production and CO2 reduction","authors":"Meryem Sabri,&nbsp;Houda Siah,&nbsp;Aya Chelh,&nbsp;Hamid Ez-Zahraouy","doi":"10.1016/j.jpcs.2026.113554","DOIUrl":"10.1016/j.jpcs.2026.113554","url":null,"abstract":"<div><div>The present study describes the detailed first-principles investigation of the mechanical, electronic, optical, photocatalytic, and thermodynamic behaviors of the Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>BBr<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> (B = Si, Ti, Sn) double perovskite family. The calculated formation energies confirm their thermodynamic favorability, while elastic parameters indicate robust mechanical stability with distinct variations in stiffness, ductility, and anisotropy across the series. In addition, the indirect band gaps from electronic band-structure and density-of-states results show magnitudes that are strongly dependent on the B-site cation, underlining the role of chemical substitution in modulating electronic behavior. Strong absorption features, notable dielectric responses, and high optical conductivity in the optical analyses suggest their feasibility in optoelectronic applications. Evaluation of the band edges also revealed that all the compounds have energetically appropriate positions for both water-splitting reactions and CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> reduction pathways, with Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>SnBr<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> being the most favorable compound for photocatalytic activity. Thermodynamic properties derived using the quasi-harmonic Debye model revealed predictable heat-capacity evolution, decreasing Gibbs free energy with temperature, and pressure-induced lattice stiffening. Overall, the Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>BBr<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> perovskites emerge as promising candidates for various renewable-energy technologies like hydrogen production, photocatalysis, and CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> conversion.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"212 ","pages":"Article 113554"},"PeriodicalIF":4.9,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023861","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}
引用次数: 0
Tunable CTF/CdZnTe@ReSe2 interface for efficient electron transfer toward high-performance electrochemical sensors and energy storage devices 可调谐CTF/CdZnTe@ReSe2接口,用于高效电子转移到高性能电化学传感器和能量存储设备
IF 4.9 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2026-05-01 Epub Date: 2026-01-14 DOI: 10.1016/j.jpcs.2026.113541
Summaira Khan , Mohammed T. Alotaibi , M.W. Iqbal , Fatemah Farraj Ayed Al-harbi , Manoj Kumar , Muhammad Arslan Sunny , Abhinav Kumar , Muhammad Ashraf , Nermin A , Ankit Dilipkumar Oza , Rashid Javed
{"title":"Tunable CTF/CdZnTe@ReSe2 interface for efficient electron transfer toward high-performance electrochemical sensors and energy storage devices","authors":"Summaira Khan ,&nbsp;Mohammed T. Alotaibi ,&nbsp;M.W. Iqbal ,&nbsp;Fatemah Farraj Ayed Al-harbi ,&nbsp;Manoj Kumar ,&nbsp;Muhammad Arslan Sunny ,&nbsp;Abhinav Kumar ,&nbsp;Muhammad Ashraf ,&nbsp;Nermin A ,&nbsp;Ankit Dilipkumar Oza ,&nbsp;Rashid Javed","doi":"10.1016/j.jpcs.2026.113541","DOIUrl":"10.1016/j.jpcs.2026.113541","url":null,"abstract":"<div><div>Supercapacitors (SCs) have attracted significant interest as promising energy storage devices due to their ability to deliver both high power and high energy densities. Even though considerable efforts have been made, there is still a significant energy density gap between the batteries and SCs. Developing high-performance electrode materials is an essential challenge toward efficient and sustainable energy storage systems. This work addresses such a gap through the development of a CTF/CdZnTe@ReSe<sub>2</sub> heterostructure that exhibits enhanced SCs performance. The fabricated composite exhibited a superior specific capacity (Qs) of 230 C/g at 2 A/g and energy density (E<sub>d</sub>) of 85.43 Wh/kg relative to its single phases. Electrochemical impedance spectroscopy (EIS) revealed a lower charge transfer resistance (Rct), indicating faster ion transport and improved conductivity in the composite. Here we present a tunable CTF/CdZnTe@ReSe<sub>2</sub> interface specifically designed to achieve efficient electron transfer. This represents a substantial improvement compared to the hybrid materials currently used for electrochemical sensing and energy storage applications. The strong electrochemical performance, along with structural integrity and stability, makes CTF/CdZnTe@ReSe<sub>2</sub> a promising candidate for future industrial energy storage devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"212 ","pages":"Article 113541"},"PeriodicalIF":4.9,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023986","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}
引用次数: 0
Optimization of flower-like cobalt phosphate hydrate-double transition metal MXene composite electrodes for supercapattery 花状磷酸氢钴-双过渡金属MXene复合超级电池电极的优化
IF 4.9 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2026-05-01 Epub Date: 2026-01-17 DOI: 10.1016/j.jpcs.2026.113540
Faiza Bibi , Abdul Hanan , Ong Gerard , Fayaz Khan , Arshid Numan , Mohammad Khalid
{"title":"Optimization of flower-like cobalt phosphate hydrate-double transition metal MXene composite electrodes for supercapattery","authors":"Faiza Bibi ,&nbsp;Abdul Hanan ,&nbsp;Ong Gerard ,&nbsp;Fayaz Khan ,&nbsp;Arshid Numan ,&nbsp;Mohammad Khalid","doi":"10.1016/j.jpcs.2026.113540","DOIUrl":"10.1016/j.jpcs.2026.113540","url":null,"abstract":"<div><div>Efficient electrodes are critical in the development of advanced electrochemical energy storage systems (EESs), such as supercapattery. Although various materials have been reported in the literature, the keen focus remained on high-figured performance metrics such as specific capacities. In this scenario, the exploration of potential electrode materials in terms of high stability and promising energy/power densities remains undermined. Metal phosphates, despite their excellent electrochemical stability, are intrinsically limited by poor electrical conductivity, which restricts their broader applicability. To address this challenge, we report the fabrication of a cobalt phosphate hydrate composited with an emerging double transition metal (DTM) MXene (Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub>T<sub>x</sub>), synthesized via a facile hydrothermal approach within just 2 h, using multiple elemental weights (1, 2, and 4 wt% Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub>T<sub>x</sub>). The self-assembled flowery morphologies, essential compositional bonding, and reference crystallographic phases confirmed the successful formation of pure Co<sub>3</sub>(PO<sub>4</sub>)<sub>2</sub>·8H<sub>2</sub>O, and Co<sub>3</sub>(PO<sub>4</sub>)<sub>2</sub>·8H<sub>2</sub>O-Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub>T<sub>x</sub> composites. In a three-electrode configuration, the optimized composite electrode (CD1) delivered a specific capacity of 105.83 C/g from cyclic voltammetry (CV) and 78.8 C/g from galvanostatic charge-discharge (GCD). Additionally, the CD1//AC device (AC denotes activated carbon) demonstrated promising energy and power densities of 10.81 Wh/kg and 224.94 W/kg, respectively, with remarkable capacity retention of 97 % after 5000 cycles. The electrochemical performance of Co<sub>3</sub>(PO<sub>4</sub>)<sub>2</sub>·8H<sub>2</sub>O-Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub>T<sub>x</sub> highlighted the potential of metal phosphates-based DTM MXene composites for highly stable supercapattery applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"212 ","pages":"Article 113540"},"PeriodicalIF":4.9,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023988","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}
引用次数: 0
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