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Tuning the Electronic Structure and Photocatalytic Properties in Polar Two-Dimensional Gallium Oxide Through Interlayer Stacking and Sulfur Doping 通过层间堆叠和硫掺杂调整极性二维氧化镓的电子结构和光催化性能

IF 15.2

Electron Pub Date : 2026-08-04 Epub Date: 2026-05-16 DOI: 10.1002/elt2.70055

Qi Li, Na Lin, Junlei Zhao, Hao Zhao, Bowen Yu, Yufang Xing, Na Zhang, Jian Zhang, Xiufeng Cheng, Zhitai Jia, Xian Zhao

{"title":"Tuning the Electronic Structure and Photocatalytic Properties in Polar Two-Dimensional Gallium Oxide Through Interlayer Stacking and Sulfur Doping","authors":"Qi Li, Na Lin, Junlei Zhao, Hao Zhao, Bowen Yu, Yufang Xing, Na Zhang, Jian Zhang, Xiufeng Cheng, Zhitai Jia, Xian Zhao","doi":"10.1002/elt2.70055","DOIUrl":"https://doi.org/10.1002/elt2.70055","url":null,"abstract":"Two-dimensional (2D) gallium oxide (Ga2O3) holds great promise for photocatalysis due to its intrinsic out-of-plane polarization and built-in electric field, which facilitate charge separation. However, its wide bandgap severely limits visible-light absorption. Herein, first-principles calculations are employed to explore two complementary strategies for bandgap engineering in polar 2D Ga2O3. In bilayers, reversing the polarization direction of one monolayer switches the interlayer band alignment from staggered to broken-gap, enabling giant tunneling electroresistance for ferroelectric/antiferroelectric tunnel junctions. Nevertheless, this approach is insufficient for photocatalysis, as parallel polarization causes bandgap closure while antiparallel polarization yields only marginal bandgap reduction. To address the visible-light limitation while preserving the built-in field, site-selective sulfur doping is introduced in the lowest-energy FE-ZB′ monolayer. Substitution at O1 or O2 sites significantly narrows the bandgap, through synergistic upward valence band maximum shifting and built-in field modulation, whereas O3 substitution widens it. The doped systems maintain strong surface potential differences, enabling spatial separation of photogenerated carriers and satisfying water redox potentials. Enhanced visible-light absorption and favorable OER/HER overpotentials confirm their viability for overall water splitting. Strain engineering further demonstrates robust tunability. This work establishes a synergistic framework combining polarization control with atomic-scale doping for high-performance 2D Ga2O3-based photocatalysts and optoelectronic devices.","PeriodicalId":100403,"journal":{"name":"Electron","volume":"4 3","pages":""},"PeriodicalIF":15.2,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/elt2.70055","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148667303","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Defective CeO2/Copper Phthalocyanine S-Scheme Heterojunctions With Molecular Copper Centers for Selective CO2-To-CO Photoconversion 具有分子铜中心的缺陷CeO2/铜酞菁S-Scheme异质结用于选择性CO2-To-CO光转化

IF 15.2

Electron Pub Date : 2026-08-04 Epub Date: 2026-05-10 DOI: 10.1002/elt2.70050

Sharafat Ali, Sher Ali, Ahmed Ismail, Ahmad Iqbal, Yong Wang, Syedul Hasnain Bakhtiar, Shah Rahim, Amir Zada, Asad Ali, Fazal Raziq, Huabin Zhang, Jiabao Yi, Liang Qiao

{"title":"Defective CeO2/Copper Phthalocyanine S-Scheme Heterojunctions With Molecular Copper Centers for Selective CO2-To-CO Photoconversion","authors":"Sharafat Ali, Sher Ali, Ahmed Ismail, Ahmad Iqbal, Yong Wang, Syedul Hasnain Bakhtiar, Shah Rahim, Amir Zada, Asad Ali, Fazal Raziq, Huabin Zhang, Jiabao Yi, Liang Qiao","doi":"10.1002/elt2.70050","DOIUrl":"https://doi.org/10.1002/elt2.70050","url":null,"abstract":"Simultaneously regulating charge carrier dynamics and catalytic selectivity remains a critical challenge in photocatalytic CO2 reduction. Here, we report a copper (II) phthalocyanine/oxygen-vacancy-rich (CuPc/CeO2) S-scheme heterojunction featuring atomically dispersed Cu–N4 sites. Ultraviolet photoelectron spectroscopy establishes a 0.24 eV work function difference between CeO2 and CuPc, generating a built-in electric field that drives S-scheme charge transfer. X-ray photoelectron spectroscopy confirms oxygen vacancies in CeO2 (evidenced by Ce3+ states), enabling the energetic alignment that spatially separates reductive electrons (−1.05 V vs. NHE) at molecular Cu sites from oxidative holes (+2.44 V) in CeO2. Time-resolved photoluminescence spectroscopy confirmed that the reduction in carrier lifetime (from 7.42 to 6.57 ns) corroborates an efficient charge separation process. In situ diffuse reflectance infrared Fourier-transform spectroscopy demonstrates that the Cu–N4 centers preferentially stabilize the *COOH intermediate while facilitating rapid CO desorption from Cu(I) sites, thereby directing selective two-electron reduction and suppressing over-reduction to CH4. The optimized 20CuPc/CeO2 catalyst achieves a CO generation rate of 90.23 μmol g−1 h−1—representing a 16.96-fold enhancement over pristine CeO2—with 92.2% selectivity for CO versus CH4, and maintains robust stability over five consecutive photocatalytic cycles. This work establishes a unified design strategy integrating defect-engineered S-scheme charge separation with single-atom molecular catalysis to achieve selective solar-driven CO2-to-CO conversion.","PeriodicalId":100403,"journal":{"name":"Electron","volume":"4 3","pages":""},"PeriodicalIF":15.2,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/elt2.70050","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148667312","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tuning the Electronic Structure and Photocatalytic Properties in Polar Two-Dimensional Gallium Oxide Through Interlayer Stacking and Sulfur Doping 通过层间堆叠和硫掺杂调整极性二维氧化镓的电子结构和光催化性能

IF 15.2

Electron Pub Date : 2026-08-04 Epub Date: 2026-05-16 DOI: 10.1002/elt2.70055

Qi Li, Na Lin, Junlei Zhao, Hao Zhao, Bowen Yu, Yufang Xing, Na Zhang, Jian Zhang, Xiufeng Cheng, Zhitai Jia, Xian Zhao

{"title":"Tuning the Electronic Structure and Photocatalytic Properties in Polar Two-Dimensional Gallium Oxide Through Interlayer Stacking and Sulfur Doping","authors":"Qi Li, Na Lin, Junlei Zhao, Hao Zhao, Bowen Yu, Yufang Xing, Na Zhang, Jian Zhang, Xiufeng Cheng, Zhitai Jia, Xian Zhao","doi":"10.1002/elt2.70055","DOIUrl":"https://doi.org/10.1002/elt2.70055","url":null,"abstract":"Two-dimensional (2D) gallium oxide (Ga2O3) holds great promise for photocatalysis due to its intrinsic out-of-plane polarization and built-in electric field, which facilitate charge separation. However, its wide bandgap severely limits visible-light absorption. Herein, first-principles calculations are employed to explore two complementary strategies for bandgap engineering in polar 2D Ga2O3. In bilayers, reversing the polarization direction of one monolayer switches the interlayer band alignment from staggered to broken-gap, enabling giant tunneling electroresistance for ferroelectric/antiferroelectric tunnel junctions. Nevertheless, this approach is insufficient for photocatalysis, as parallel polarization causes bandgap closure while antiparallel polarization yields only marginal bandgap reduction. To address the visible-light limitation while preserving the built-in field, site-selective sulfur doping is introduced in the lowest-energy FE-ZB′ monolayer. Substitution at O1 or O2 sites significantly narrows the bandgap, through synergistic upward valence band maximum shifting and built-in field modulation, whereas O3 substitution widens it. The doped systems maintain strong surface potential differences, enabling spatial separation of photogenerated carriers and satisfying water redox potentials. Enhanced visible-light absorption and favorable OER/HER overpotentials confirm their viability for overall water splitting. Strain engineering further demonstrates robust tunability. This work establishes a synergistic framework combining polarization control with atomic-scale doping for high-performance 2D Ga2O3-based photocatalysts and optoelectronic devices.","PeriodicalId":100403,"journal":{"name":"Electron","volume":"4 3","pages":""},"PeriodicalIF":15.2,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/elt2.70055","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148667306","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enabling Ultrastable Microbubbles With Graphene Aerogel Enrichment and Machine Learning for Highly Efficient Carbon Storage 利用石墨烯气凝胶富集和机器学习实现超稳定微泡，实现高效碳储存

IF 15.2

Electron Pub Date : 2026-08-04 Epub Date: 2026-05-21 DOI: 10.1002/elt2.70048

Mohammad Hossein Akhlaghi, Malek Naderi, Ali Pilehvar Meibody, Shurui Yang, Mojtaba Abdi-Jalebi

{"title":"Enabling Ultrastable Microbubbles With Graphene Aerogel Enrichment and Machine Learning for Highly Efficient Carbon Storage","authors":"Mohammad Hossein Akhlaghi, Malek Naderi, Ali Pilehvar Meibody, Shurui Yang, Mojtaba Abdi-Jalebi","doi":"10.1002/elt2.70048","DOIUrl":"https://doi.org/10.1002/elt2.70048","url":null,"abstract":"Microbubbles (MBs) have garnered significant attention across various scientific disciplines, including medical imaging, drug delivery, materials science, and environmental engineering due to their unique properties and versatile utility. However, their inherent limitations regarding stability and pressure resilience have impeded their potential application in demanding conditions. Here, an innovative paradigm is presented for next-generation CO2-filled ultrastable microbubbles (UMBs) by incorporating hydrophobic graphene aerogel microparticles (HAG-MPs) into the aphron MB shells, resulting in MBs with exceptional resilience and longevity. The findings demonstrate that the reinforced UMBs, enhanced with 0.16 wt% HAG-MPs, display a significantly improved elastic response and mechanical stiffness so that these UMBs exhibit remarkable bubble survival rates of approximately 71% and exhibit an amazing 490% increase in cyclic pressure stability (about 6 times) under a high-pressurizing cycle up to 400 bar. This research serves as a catalyst for the creation of advanced UMB systems capable of revolutionizing diverse applications in carbon capture, storage, and utilization. Furthermore, a multi-output machine learning (ML) framework based on multi-target regressor stacking (MTRS) is developed to predict key UMB performance parameters, achieving prediction errors as low as 3% for half-life time, approximately 4% for shell thickness-to-diameter ratio, and 3% for cyclic pressure stability, representing up to an 82% reduction in prediction error compared to classical single-output ML methods.","PeriodicalId":100403,"journal":{"name":"Electron","volume":"4 3","pages":""},"PeriodicalIF":15.2,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/elt2.70048","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148667467","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electron Pub Date : 2026-05-12