Pub Date : 2026-02-16Epub Date: 2025-12-19DOI: 10.1016/j.cplett.2025.142610
Tong Kang , Zengming Qin , Zejun Xu , Xiaofeng Li , Jingxiang Zhao
The use of C4F7N and C6F12O as SF6 alternatives in gas-insulated switchgear generates toxic fluorocarbons (C2F4, CF4, and C2F6). To detect them, we investigated transition metal (Co, Cu, Pd, Pt)-doped CdCl2 monolayers using DFT. Our results show that Co, Pd, and Pt dopants enable strong chemical adsorption of C2F4. The Co-CdCl2 system shows high sensitivity to all three gases, while Pd-CdCl2 and Pt-CdCl2 are highly sensitive to C2F4. At room temperature, Co-CdCl2 and Pd-CdCl2 exhibit excellent detection capability for C2F4 with suitable desorption times. These findings support the design of advanced sensors for selective gas monitoring.
{"title":"TM-doped CdCl2 monolayer as a sensor for decomposition products of fluorocarbon gases in gas-insulated switchgear: A first-principles study","authors":"Tong Kang , Zengming Qin , Zejun Xu , Xiaofeng Li , Jingxiang Zhao","doi":"10.1016/j.cplett.2025.142610","DOIUrl":"10.1016/j.cplett.2025.142610","url":null,"abstract":"<div><div>The use of C<sub>4</sub>F<sub>7</sub>N and C<sub>6</sub>F<sub>12</sub>O as SF<sub>6</sub> alternatives in gas-insulated switchgear generates toxic fluorocarbons (C<sub>2</sub>F<sub>4</sub>, CF<sub>4</sub>, and C<sub>2</sub>F<sub>6</sub>). To detect them, we investigated transition metal (Co, Cu, Pd, Pt)-doped CdCl<sub>2</sub> monolayers using DFT. Our results show that Co, Pd, and Pt dopants enable strong chemical adsorption of C<sub>2</sub>F<sub>4</sub>. The Co-CdCl<sub>2</sub> system shows high sensitivity to all three gases, while Pd-CdCl<sub>2</sub> and Pt-CdCl<sub>2</sub> are highly sensitive to C<sub>2</sub>F<sub>4</sub>. At room temperature, Co-CdCl<sub>2</sub> and Pd-CdCl<sub>2</sub> exhibit excellent detection capability for C<sub>2</sub>F<sub>4</sub> with suitable desorption times. These findings support the design of advanced sensors for selective gas monitoring.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142610"},"PeriodicalIF":3.1,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837987","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-16Epub Date: 2025-12-19DOI: 10.1016/j.cplett.2025.142612
Yue Gou , Sen Zheng , Ye Ming Qing , Zheng Xing Wang , Liang Wei Wu , Lei Lei Liu , Hui Feng Ma
Spin-decoupled metasurfaces can flexibly manipulate circularly polarized electromagnetic waves. Here, a low-absorption dual-chirality metasurface (LADCM) is proposed, which enables polarization-frequency multiplexed wavefront manipulation for circularly polarized waves. The proposed meta-atom realizes polarization-frequency independent phase control with full 360° coverage and high co-polarized reflection efficiency by individually shifting the chiral resonant frequencies of orthogonal circular polarizations. For validation, LADCM is engineered to realize frequency-modulated polarization continuous rotation and polarization-frequency multiplexed holographic encryption and camouflage. Both simulation and measurement results validate the versatile wavefront manipulation capabilities of the LADCM, showing promising prospects in imaging technique, holographic encryption and information security.
{"title":"Low-absorption dual-chirality metasurfaces for polarization-frequency multiplexed wavefront manipulation","authors":"Yue Gou , Sen Zheng , Ye Ming Qing , Zheng Xing Wang , Liang Wei Wu , Lei Lei Liu , Hui Feng Ma","doi":"10.1016/j.cplett.2025.142612","DOIUrl":"10.1016/j.cplett.2025.142612","url":null,"abstract":"<div><div>Spin-decoupled metasurfaces can flexibly manipulate circularly polarized electromagnetic waves. Here, a low-absorption dual-chirality metasurface (LADCM) is proposed, which enables polarization-frequency multiplexed wavefront manipulation for circularly polarized waves. The proposed meta-atom realizes polarization-frequency independent phase control with full 360° coverage and high co-polarized reflection efficiency by individually shifting the chiral resonant frequencies of orthogonal circular polarizations. For validation, LADCM is engineered to realize frequency-modulated polarization continuous rotation and polarization-frequency multiplexed holographic encryption and camouflage. Both simulation and measurement results validate the versatile wavefront manipulation capabilities of the LADCM, showing promising prospects in imaging technique, holographic encryption and information security.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142612"},"PeriodicalIF":3.1,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838040","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
18-6-Graphdiyne (18-6-GDY) and C18N6 are low-density carbon-based nanomaterials with notable mechanical adaptability. Using molecular dynamics simulations, this study examines how random hydrogen functionalization affects their anisotropic mechanical behavior under uniaxial tension. Increasing hydrogen coverage from 2.5 % to 10 % degrades mechanical performance in both materials. The X-direction tensile strength of 18-6-GDY decreases from 28.8 to 19.0 GPa, while C18N6 shows a more pronounced reduction. Direction-dependent declines in Young's modulus and toughness highlight the combined influence of nitrogen substitution, hydrogen coverage, and lattice orientation.
{"title":"Mechanical properties characterization of hydrogen-induced graphdiyne and N-graphdiyne: A molecular dynamics simulation","authors":"Amirhossein Nikparsa , Mohsen Eghbalian , Reza Ansari , Saeid Sahmani , Eligiusz Postek","doi":"10.1016/j.cplett.2025.142616","DOIUrl":"10.1016/j.cplett.2025.142616","url":null,"abstract":"<div><div>18-6-Graphdiyne (18-6-GDY) and C18N6 are low-density carbon-based nanomaterials with notable mechanical adaptability. Using molecular dynamics simulations, this study examines how random hydrogen functionalization affects their anisotropic mechanical behavior under uniaxial tension. Increasing hydrogen coverage from 2.5 % to 10 % degrades mechanical performance in both materials. The X-direction tensile strength of 18-6-GDY decreases from 28.8 to 19.0 GPa, while C18N6 shows a more pronounced reduction. Direction-dependent declines in Young's modulus and toughness highlight the combined influence of nitrogen substitution, hydrogen coverage, and lattice orientation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142616"},"PeriodicalIF":3.1,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838006","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-16Epub Date: 2025-12-15DOI: 10.1016/j.cplett.2025.142604
Mingju Wang , Liying Hao , Xuqing Guo , Penghao Zhao , Yong Li , Yun Zhao
A novel Ti-doped Na3V2(PO4)3 single-crystal material (F-NVTP/C-0.7) is fabricated through an ultrafast flash Joule heating sintering at 1000 °C for 90 s. Compared to the counterpart that is fabricated via conventional furnace sintering, F-NVTP/C-0.7 exhibits much diminished particle size, thinner carbon coating and elevated electrical conductivity. The F-NVTP/C-0.7 electrode demonstrates prominently enhanced sodium storage performance, especially the superior long-term cycling stability upon 5000 cycles and low-temperature performance at −20 °C. The kinetics analyses and in-situ XRD characterization reveal that the accelerated charge/ion transportation rate, more pseudocapacitive behaviors and alleviated volume effect are responsible to the elevation of electrochemical performance.
{"title":"Flash fabrication of Ti-doped Na3V2(PO4)3 single-crystals with boosted sodium storage and low-temperature performance","authors":"Mingju Wang , Liying Hao , Xuqing Guo , Penghao Zhao , Yong Li , Yun Zhao","doi":"10.1016/j.cplett.2025.142604","DOIUrl":"10.1016/j.cplett.2025.142604","url":null,"abstract":"<div><div>A novel Ti-doped Na<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub> single-crystal material (F-NVTP/C-0.7) is fabricated through an ultrafast flash Joule heating sintering at 1000 °C for 90 s. Compared to the counterpart that is fabricated via conventional furnace sintering, F-NVTP/C-0.7 exhibits much diminished particle size, thinner carbon coating and elevated electrical conductivity. The F-NVTP/C-0.7 electrode demonstrates prominently enhanced sodium storage performance, especially the superior long-term cycling stability upon 5000 cycles and low-temperature performance at −20 °C. The kinetics analyses and in-situ XRD characterization reveal that the accelerated charge/ion transportation rate, more pseudocapacitive behaviors and alleviated volume effect are responsible to the elevation of electrochemical performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142604"},"PeriodicalIF":3.1,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145789212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-16Epub Date: 2025-12-17DOI: 10.1016/j.cplett.2025.142609
Jaesub Lee , Sunkyung You , Taegyun Kwon , Seongki Ahn , Hong-Il Kim
Polymer-based solid electrolytes (PSEs) are promising candidates for all-solid-state lithium batteries owing to their stability and flexibility. A PSE was prepared via photopolymerization using the crosslinking monomer ethoxylated trimethylolpropane triacrylate (ETPTA) and expanded illite (EI) filler. EI was selected owing to its eco-friendly, low cost, and excellent thermal and mechanical stability. The PSE containing 4 wt% EI exhibited the highest ionic conductivity and superior interfacial compatibility. The Li/LFP cell delivered a discharge capacity of 173.9 mA h g−1 at 0.1C and a Coulombic efficiency of 99%, demonstrating the potential of EI for enhancing PSE performance.
聚合物基固体电解质（pse）由于其稳定性和灵活性而成为全固态锂电池的有希望的候选者。以交联单体乙氧基化三甲基丙烷三丙烯酸酯（ETPTA）和膨胀伊利石（EI）为填料，通过光聚合法制备了PSE。EI因其环保、低成本、优异的热稳定性和机械稳定性而被选中。含有4 wt% EI的PSE表现出最高的离子电导率和良好的界面相容性。Li/LFP电池在0.1C下的放电容量为173.9 mA h g−1，库仑效率为99%，证明了EI在提高PSE性能方面的潜力。
{"title":"Photopolymerized solid electrolytes reinforced with Illite clay for high-performance all-solid-state Lithium metal batteries","authors":"Jaesub Lee , Sunkyung You , Taegyun Kwon , Seongki Ahn , Hong-Il Kim","doi":"10.1016/j.cplett.2025.142609","DOIUrl":"10.1016/j.cplett.2025.142609","url":null,"abstract":"<div><div>Polymer-based solid electrolytes (PSEs) are promising candidates for all-solid-state lithium batteries owing to their stability and flexibility. A PSE was prepared via photopolymerization using the crosslinking monomer ethoxylated trimethylolpropane triacrylate (ETPTA) and expanded illite (EI) filler. EI was selected owing to its eco-friendly, low cost, and excellent thermal and mechanical stability. The PSE containing 4 wt% EI exhibited the highest ionic conductivity and superior interfacial compatibility. The Li/LFP cell delivered a discharge capacity of 173.9 mA h g<sup>−1</sup> at 0.1C and a Coulombic efficiency of 99%, demonstrating the potential of EI for enhancing PSE performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142609"},"PeriodicalIF":3.1,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838003","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-16Epub Date: 2025-12-19DOI: 10.1016/j.cplett.2025.142611
Xiao Mi, Yao Wei, Zhang Weixi, Duan Haotian, Yang Songyi, Song Zhuoyuan, Gao Xiaofan, Du Xinyue, Hui xinyu
Herein, a novel polyaniline (PANI)-doped polyvinyl alcohol (PVA) /carboxymethyl cellulose (CMC) gel polymer electrolyte (GPE) is successfully fabricated through a facile freeze-thaw method. The abundant polar groups and high surface area of PANI enhance ion adsorption and transport, significantly improving the ionic conductivity. The optimal PANI content (0.10 g) yields a conductivity of 223.6 mS cm−1, greatly exceeding the undoped GPE (133.3 mS cm−1). A flexible supercapacitor built with this GPE demonstrates a high energy density of 23.11 Wh kg−1 at 800 W kg−1, showing great promise for high-performance flexible devices.
本研究成功制备了一种新型聚苯胺（PANI）掺杂聚乙烯醇(PVA) /羧甲基纤维素（CMC）凝胶聚合物电解质（GPE）。聚苯胺丰富的极性基团和高的比表面积增强了离子的吸附和运输，显著提高了离子的电导率。最佳PANI含量（0.10 g）的电导率为223.6 mS cm - 1，大大超过未掺杂的GPE （133.3 mS cm - 1）。用这种GPE制成的柔性超级电容器在800 W kg - 1时具有23.11 Wh kg - 1的高能量密度，显示出高性能柔性器件的巨大前景。
{"title":"A novel strategy using polyaniline-modified hydrogel electrolytes to enhance the performance of flexible supercapacitors","authors":"Xiao Mi, Yao Wei, Zhang Weixi, Duan Haotian, Yang Songyi, Song Zhuoyuan, Gao Xiaofan, Du Xinyue, Hui xinyu","doi":"10.1016/j.cplett.2025.142611","DOIUrl":"10.1016/j.cplett.2025.142611","url":null,"abstract":"<div><div>Herein, a novel polyaniline (PANI)-doped polyvinyl alcohol (PVA) /carboxymethyl cellulose (CMC) gel polymer electrolyte (GPE) is successfully fabricated through a facile freeze-thaw method. The abundant polar groups and high surface area of PANI enhance ion adsorption and transport, significantly improving the ionic conductivity. The optimal PANI content (0.10 g) yields a conductivity of 223.6 mS cm<sup>−1</sup>, greatly exceeding the undoped GPE (133.3 mS cm<sup>−1</sup>). A flexible supercapacitor built with this GPE demonstrates a high energy density of 23.11 Wh kg<sup>−1</sup> at 800 W kg<sup>−1</sup>, showing great promise for high-performance flexible devices.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142611"},"PeriodicalIF":3.1,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837988","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-16Epub Date: 2025-12-16DOI: 10.1016/j.cplett.2025.142608
Megumi Takahashi , Erik Lötstedt , Kaoru Yamanouchi
We perform electronic structure calculations of an iodine atom, I3−, and I5− by including the spin-orbit interaction. After confirming the accuracy of the calculations by critical comparison with the available spectroscopic data of I and I3−, we predict the absorption spectrum of I5− in the visible-UV region by the SA-CASSCF (state-averaged complete active space self-consistent field) method with the aug-cc-pwCVDZ-pp basis set and estimate that the spectrum in aqueous solution can exhibit double peaks separated by ∼7000 cm−1.
{"title":"Electronic structure calculations and theoretical absorption spectra of I3− and I5−","authors":"Megumi Takahashi , Erik Lötstedt , Kaoru Yamanouchi","doi":"10.1016/j.cplett.2025.142608","DOIUrl":"10.1016/j.cplett.2025.142608","url":null,"abstract":"<div><div>We perform electronic structure calculations of an iodine atom, I<sub>3</sub><sup>−</sup>, and I<sub>5</sub><sup>−</sup> by including the spin-orbit interaction. After confirming the accuracy of the calculations by critical comparison with the available spectroscopic data of I and I<sub>3</sub><sup>−</sup>, we predict the absorption spectrum of I<sub>5</sub><sup>−</sup> in the visible-UV region by the SA-CASSCF (state-averaged complete active space self-consistent field) method with the aug-cc-pwCVDZ-pp basis set and estimate that the spectrum in aqueous solution can exhibit double peaks separated by ∼7000 cm<sup>−1</sup>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142608"},"PeriodicalIF":3.1,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837989","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We achieved 61 % 1H polarization at room temperature and in 0.64 T via Dynamic Nuclear Polarization using photoexcited triplet electrons (Triplet-DNP). Dibenz[a, h]anthracene was introduced as a new host for pentacene-d14, providing a long spin-lattice relaxation time (T1) exceeding 2 h. Single crystals doped with 0.05 mol% pentacene-d14 were grown by the Bridgman method and cut to ∼1 mg for experiments. The 1H polarization buildup and relaxation measurements indicated that paramagnetic relaxation dominates over spin-lattice relaxation. Finally, potential applications of room-temperature hyperpolarization, i.e., nuclear ordering and radiation-tolerant polarized targets, were discussed.
{"title":"1H polarization above 60 % at room temperature by triplet dynamic nuclear polarization","authors":"Kenichiro Tateishi , Shuji Otsuka , Akihiro Yamaji , Shunsuke Kurosawa , Tomohiro Uesaka","doi":"10.1016/j.cplett.2025.142606","DOIUrl":"10.1016/j.cplett.2025.142606","url":null,"abstract":"<div><div>We achieved 61 % <sup>1</sup>H polarization at room temperature and in 0.64 T via Dynamic Nuclear Polarization using photoexcited triplet electrons (Triplet-DNP). Dibenz[<em>a, h</em>]anthracene was introduced as a new host for pentacene-<em>d</em><sub>14</sub>, providing a long spin-lattice relaxation time (<em>T</em><sub>1</sub>) exceeding 2 h. Single crystals doped with 0.05 mol% pentacene-<em>d</em><sub>14</sub> were grown by the Bridgman method and cut to ∼1 mg for experiments. The <sup>1</sup>H polarization buildup and relaxation measurements indicated that paramagnetic relaxation dominates over spin-lattice relaxation. Finally, potential applications of room-temperature hyperpolarization, i.e.<em>,</em> nuclear ordering and radiation-tolerant polarized targets, were discussed.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142606"},"PeriodicalIF":3.1,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838085","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-16Epub Date: 2025-12-21DOI: 10.1016/j.cplett.2025.142615
Ruifeng Wang, Jiabao Bai, Zhengtao Qiu, Yelin Ding, Chun Sun
Hydrogen peroxide (H2O2) is a versatile green oxidant with wide-ranging applications. In this study, a bismuth ion (Bi3+)-gradient-doped indium sulfide (In2S3) photocatalyst with abundant sulfur vacancies (Vs) was successfully prepared via a polyvinylpyrrolidone (PVP)-assisted hydrothermal method combined with solid-state grinding. The synergy of Bi3+ doping and Vs narrows the bandgap and constructs a built-in electric field for directional carrier transport, enabling the catalyst to achieve a H2O2 production rate of 784.35 μmol g−1 h−1 under visible light (λ ≥ 420 nm). This work establishes a novel paradigm for designing high-performance sulfide photocatalysts.
{"title":"Directional Electron transport in In2S3 enabled by Bi3+ gradient doping and sulfur vacancies for efficient photocatalytic H2O2 production","authors":"Ruifeng Wang, Jiabao Bai, Zhengtao Qiu, Yelin Ding, Chun Sun","doi":"10.1016/j.cplett.2025.142615","DOIUrl":"10.1016/j.cplett.2025.142615","url":null,"abstract":"<div><div>Hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) is a versatile green oxidant with wide-ranging applications. In this study, a bismuth ion (Bi<sup>3+</sup>)-gradient-doped indium sulfide (In<sub>2</sub>S<sub>3</sub>) photocatalyst with abundant sulfur vacancies (V<sub>s</sub>) was successfully prepared via a polyvinylpyrrolidone (PVP)-assisted hydrothermal method combined with solid-state grinding. The synergy of Bi<sup>3+</sup> doping and V<sub>s</sub> narrows the bandgap and constructs a built-in electric field for directional carrier transport, enabling the catalyst to achieve a H<sub>2</sub>O<sub>2</sub> production rate of 784.35 μmol g<sup>−1</sup> h<sup>−1</sup> under visible light (λ ≥ 420 nm). This work establishes a novel paradigm for designing high-performance sulfide photocatalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"885 ","pages":"Article 142615"},"PeriodicalIF":3.1,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838004","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2025-11-26DOI: 10.1016/j.cplett.2025.142566
Meng Guo, Taifei Zhao, Zhen Cui
Density functional theory (DFT) calculations reveal that vertical Sc2CF2/XC (X = GeC, SiC) heterojunctions exhibit type-II band alignment with HSE06 bandgaps of 1.75 eV and 1.42 eV, facilitating charge separation. XC acts as an electron donor, transferring 0.02 |e| to Sc2CF2. The SiC/Sc2CF2 HJ exhibits a significant interfacial potential drop of 11.28 eV, indicating strong charge redistribution. The two HJs indicate that the photocurrent varies periodically with the angle.
{"title":"Probing the optoelectronic properties of Sc2CF2/XC (X = Ge, Si) vertical heterojunctions via first-principles calculations","authors":"Meng Guo, Taifei Zhao, Zhen Cui","doi":"10.1016/j.cplett.2025.142566","DOIUrl":"10.1016/j.cplett.2025.142566","url":null,"abstract":"<div><div>Density functional theory (DFT) calculations reveal that vertical Sc<sub>2</sub>CF<sub>2</sub>/XC (X = GeC, SiC) heterojunctions exhibit type-II band alignment with HSE06 bandgaps of 1.75 eV and 1.42 eV, facilitating charge separation. XC acts as an electron donor, transferring 0.02 |e| to Sc<sub>2</sub>CF<sub>2</sub>. The SiC/Sc<sub>2</sub>CF<sub>2</sub> HJ exhibits a significant interfacial potential drop of 11.28 eV, indicating strong charge redistribution. The two HJs indicate that the photocurrent varies periodically with the angle.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142566"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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