Energy technology最新文献

Joint SOC-Temperature Active Equalization for Lithium-Ion Battery Packs via a Dynamic Grouping Topology 基于动态分组拓扑的锂离子电池组soc -温度联合主动均衡

IF 3.6 4区工程技术

Energy technology Pub Date : 2026-10-14 DOI: 10.1002/ente.70687

Zehao Xiao, Siguang An, Guoping Zou

{"title":"Joint SOC-Temperature Active Equalization for Lithium-Ion Battery Packs via a Dynamic Grouping Topology","authors":"Zehao Xiao, Siguang An, Guoping Zou","doi":"10.1002/ente.70687","DOIUrl":"https://doi.org/10.1002/ente.70687","url":null,"abstract":"Battery equalization technology can enhance the consistency of battery packs and extend their service life. However, most existing equalization strategies tend to focus on increasing the equalization speed while neglecting temperature variations among individual cells, which poses significant safety risks. To address these issues, this paper proposes a joint state of charge (SOC)-temperature active equalization strategy based on a dynamic grouping topology. First, a dynamic grouping topology integrating a reconfigurable circuit and a flying-inductor is proposed, enabling energy transfer between any cells. Second, discrete dynamic models for SOC and temperature are respectively constructed, and the deviations of each variable from its mean are combined to form the optimization objective through an adaptive weighting method. Then, a Tent-enhanced fireworks algorithm (Tent-EFWA) is applied to optimize the charge/discharge decisions for each cell and generate the corresponding PWM control signals. Finally, simulation studies are conducted in MATLAB/Simulink. Compared with the traditional mean-difference strategy, the temperature difference is reduced by 38.71% under static conditions, while under charging and discharging conditions, it is reduced by 48.35% and 58.62%, respectively. These results verify the effectiveness of the proposed strategy in improving both the consistency and safety of battery packs.","PeriodicalId":11573,"journal":{"name":"Energy technology","volume":"14 10","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149205772","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synergistic Effects of rGO and Mg–Mn Co-Doping on the Electrochemical Performance of Zinc Ferrite-Based Supercapacitors 氧化石墨烯和镁锰共掺杂对锌铁氧体基超级电容器电化学性能的协同效应

IF 3.6 4区工程技术

Energy technology Pub Date : 2026-10-13 DOI: 10.1002/ente.70666

Abu Fahad, Jitendra K. Yadav, Bharti Rani, Priyanka Saini, Pragya Mishra, Ambesh Dixit, Manoj K. Singh

{"title":"Synergistic Effects of rGO and Mg–Mn Co-Doping on the Electrochemical Performance of Zinc Ferrite-Based Supercapacitors","authors":"Abu Fahad, Jitendra K. Yadav, Bharti Rani, Priyanka Saini, Pragya Mishra, Ambesh Dixit, Manoj K. Singh","doi":"10.1002/ente.70666","DOIUrl":"https://doi.org/10.1002/ente.70666","url":null,"abstract":"Developing high-performance energy storage devices is essential to meet the rising energy demands. The present work demonstrates the improved electrochemical properties of rGO/ZFO by Mg, Mn codoping approach. The incorporation of rGO (reduced graphene oxide) with dual-doped zinc ferrite significantly improves charge storage behavior, thereby enhancing the capacitance. The doping of Mg and Mn is ensured by X-ray diffraction (XRD), while Brunauer–Emmett–Teller (BET) shows the enhanced surface area due to doping. Dielectric permittivity (ε) and tangent loss (tan δ) were analyzed over different frequency ranges. Electrochemical performance was evaluated using both three-electrode and symmetric coin-cell (SCC) configurations. In the 3-electrode system, the specific capacitance (Csp) was found to be 157.39 and 376.68 F g−1 while corresponding SCC devices deliver 68.17 and 90.57 F g−1 at 1 mV s−1. The energy density (ED) and powder density (PD) was 8.22 and 14.26 Wh kg−1 and 28.7 and 28.8 W kg−1 at 0.04 A g−1 for rGO/ZFO and Mg, Mn doped rGO/ZFO SCC, respectively. Moreover, the Mg, Mn doped rGO/ZFO SCC device shows an exceptional capacitance retention of 96% after 10 000 cycles at 0.4 A g−1. These results highlight the effectiveness of dual doping and rGO incorporation in advancing zinc ferrite-based supercapacitors (SCs).","PeriodicalId":11573,"journal":{"name":"Energy technology","volume":"14 10","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149205738","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Staged Combustion Characteristics of Microgas Turbine Fired by Hydrogen–Ammonia Blended Fuel 氢氨混合燃料微燃气轮机分级燃烧特性研究

IF 3.6 4区工程技术

Energy technology Pub Date : 2026-10-13 DOI: 10.1002/ente.70689

Jiale Peng, Cheng Yang, Hua Xiao

{"title":"Staged Combustion Characteristics of Microgas Turbine Fired by Hydrogen–Ammonia Blended Fuel","authors":"Jiale Peng, Cheng Yang, Hua Xiao","doi":"10.1002/ente.70689","DOIUrl":"https://doi.org/10.1002/ente.70689","url":null,"abstract":"Three-dimensional numerical simulations were performed to investigate the effects of the hydrogen blending ratio in the hydrogen–ammonia blended fueland the primary-zone equivalence ratio, on combustion characteristics and gas composition in a 50 kW micro gas turbine combustor. The results indicate that increasing the primary-zone equivalence ratio extends the recirculation zone and reduces the flow velocity in the combustor flow field, which is detrimental to effective mixing and complete combustion of the blended fuel. Meanwhile, increment in both the hydrogen blending ratio and the primary-zone equivalence ratio leads to higher global and peak temperatures, thereby promoting thermal NOx formation. Under the operating condition with a hydrogen blending ratio of Y = 0.5, when the primary-zone equivalence ratio increases from 1.0 to 1.6, NO emissions decrease from 693 to 603 ppm when normalized to an oxygen concentration of 15%. However, the overall NO emissions still far exceed the national limit of 25 ppm, indicating that postcombustion treatment such as selective catalytic reduction (SCR) is required. The distribution of OH radicals closely overlaps with the NO formation region, highlighting their critical role in NO generation.","PeriodicalId":11573,"journal":{"name":"Energy technology","volume":"14 10","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149205897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Study on Corrosion and Thermal Alteration of MgAl2O4 and MgO Ceramics With Lead at 750 °C for Use in High-Temperature Thermal Energy Storage 含铅MgAl2O4和MgO陶瓷在750℃高温下的腐蚀和热蚀变研究

IF 3.6 4区工程技术

Energy technology Pub Date : 2026-10-13 DOI: 10.1002/ente.70662

Margaux Zehnder, Anisa Purwitasari, Annette Heinzel, Klarissa Niedermeier

{"title":"Study on Corrosion and Thermal Alteration of MgAl2O4 and MgO Ceramics With Lead at 750 °C for Use in High-Temperature Thermal Energy Storage","authors":"Margaux Zehnder, Anisa Purwitasari, Annette Heinzel, Klarissa Niedermeier","doi":"10.1002/ente.70662","DOIUrl":"https://doi.org/10.1002/ente.70662","url":null,"abstract":"Thermal-energy-storage (TES) systems are promising for decarbonizing industry by storing waste heat generated by high-temperature processes. Used as heat transfer fluid (HTF), liquid-metal-based TES offer a broad liquid operating range and high thermal conductivity, making them especially attractive. Directly combining a solid storage material with metallic heat-transfer fluid in a packed bed further increases stored energy while reducing the volume of liquid metal. Ceramics can be used as storage materials. However, liquid metals are highly corrosive. This study investigates the corrosion behavior of two grades of magnesium aluminate spinel (alumina-rich spinel, fused spinel) and three grades of magnesium oxide (94%, 97%, and 99% purity) exposed to static liquid lead at 750 °C. The materials were analyzed using scanning electron microscopy and X-ray diffraction. The results show that all samples performed well overall. MgO showed better resistance than the tested spinels, with the highest-grade purity performing best. In all three grades, the magnesium oxide phase was stable; only the various calcium silicate phases observed at the grain boundaries reacted with Pb. Regarding the spinel, the fused one displayed cracks, and the alumina-rich one displayed Pb penetration and thermal alteration, resulting in a transformation of Mg0.38Al0.62(Al1.79)O4, MgO0.388Al2.408O4, and corundum Al2O3, to ((Mg4Al0.6)Al1.8O4).","PeriodicalId":11573,"journal":{"name":"Energy technology","volume":"14 10","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/ente.70662","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149205737","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electrochemical Properties of Self-Supporting Ultra-Flexible HCNT/PANI Aerogel Electrodes With Different Thicknesses for Supercapacitors 超级电容器用不同厚度自支撑超柔性HCNT/PANI气凝胶电极的电化学性能

IF 3.6 4区工程技术

Energy technology Pub Date : 2026-10-13 DOI: 10.1002/ente.70685

Yanzhi Cai, Yunge Jiang, Yuhan Wang, Xiaohang Chen, Laifei Cheng, Xinyu Qian, Hui Ding, Mingshu Bai, Fanfan Wei

{"title":"Electrochemical Properties of Self-Supporting Ultra-Flexible HCNT/PANI Aerogel Electrodes With Different Thicknesses for Supercapacitors","authors":"Yanzhi Cai, Yunge Jiang, Yuhan Wang, Xiaohang Chen, Laifei Cheng, Xinyu Qian, Hui Ding, Mingshu Bai, Fanfan Wei","doi":"10.1002/ente.70685","DOIUrl":"https://doi.org/10.1002/ente.70685","url":null,"abstract":"The development of electrode materials that combine high capacitance with flexibility is crucial for wearable electronics. This work enables in situ growth of polyaniline (PANI) in the form of nanowires, nanosheets, and oriented nanoparticles within an acidified carbon nanotube (HCNT) network, followed by construction of a double-cross-linked three-dimensional porous structure comprising polyvinyl alcohol (PVA) and PANI through repeated freeze–thaw cycles. Notably, contrary to the conventional understanding that area capacitance hardly scales linearly with electrode thickness, both single-electrode capacitance and device capacitance of assembled coin-type supercapacitors (SCs) show a nearly proportional relationship with electrode thickness from 0.2 to 1.05 mm, demonstrating full utilization of internal active materials. The electrode is ultra-flexible and can be bent by 180º. At 8 mA/cm2, the 1.05 mm thick buckypaper electrode achieves an energy density of 2.511 mWh/cm2, a power density of 4 mW/cm2, and a capacitance of 18.08 F/cm2. The assembled SC delivers an energy density of 0.7347 mWh/cm2 at a power density of 4.225 mW/cm2, with a capacitance of 3.52 F/cm2 and a retention of 66.7% after 5000 cycles at 8 mA/cm2. This electrode features a stable structure, excellent performance, and a simple preparation process, showing potential for flexible wearable energy storage devices.","PeriodicalId":11573,"journal":{"name":"Energy technology","volume":"14 10","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149205739","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

PEG-PS Block Copolymer-Stabilized High Internal Phase Emulsion for the Preparation of Shape-Stabilized Phase Change Material 用于制备形状稳定相变材料的PEG-PS嵌段共聚物稳定高内相乳液

IF 3.6 4区工程技术

Energy technology Pub Date : 2026-10-12 DOI: 10.1002/ente.70682

Ganggang Dong, Siyu Chen, Tao Lu, Dezhong Yin

{"title":"PEG-PS Block Copolymer-Stabilized High Internal Phase Emulsion for the Preparation of Shape-Stabilized Phase Change Material","authors":"Ganggang Dong, Siyu Chen, Tao Lu, Dezhong Yin","doi":"10.1002/ente.70682","DOIUrl":"https://doi.org/10.1002/ente.70682","url":null,"abstract":"Two amphiphilic block copolymers (BCPs), designated as the triblock copolymer PSt-b-PEG-b-PSt (TBCP) and the diblock copolymer PEG-b-PSt (DBCP), were synthesized via activators regenerated by electron transfer atom transfer radical polymerization(ARGET ATRP). The copolymers served as surfactants for the preparation of PolyHIPEs, which were subsequently vacuum-impregnated with hexadecanol to yield a shape-stable phase change material (SS-PCM). The BCPs were identified as PS47-b-PEG45-b-PS47 and PS91-b-PEG45 with number-average molecular weights of 12 100 and 11 600 g mol−1, respectively. The phase change properties, thermal stability, and thermal insulation performance of the SS-PCM were evaluated. The prepared SS-PCM exhibited high shape stability, high impregnation efficiency and excellent thermal insulation performance. Furthermore, the SS-PCM derived from TBCP-stabilized HIPE (TBCP-SS-PCM) showed better thermal stability, leakage resistance, and thermal insulation than that from DBCP-stabilized HIPE (DBCP-SS-PCM). The 10% weight loss temperature of TBCP-SS-PCM was 10 °C higher than that of DBCP-SS-PCM. After 500 heating–cooling cycles, TBCP-SS-PCM exhibited a leakage rate 3% –7% lower than that of DBCP-SS-PCM. Compared with DBCP-SS-PCM, TBCP-SS-PCM exhibited lower maximum temperatures (47.5 vs. 50.8 °C), slower heating rates (1.02 vs. 1.21 °C min−1) and a lower cooling ratio (0.46 vs. 0.71 °C min−1). This difference arose from the stronger affinity between TBCP and hexadecanol compared with that between DBCP and hexadecanol.","PeriodicalId":11573,"journal":{"name":"Energy technology","volume":"14 10","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149205220","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural Coherence Length Governs Ultrafast Ion Storage in Carbon-Confined Short-Range-Ordered LiFePO4 Nanodomains 结构相干长度影响碳约束短程有序LiFePO4纳米畴中的超快离子存储

IF 3.6 4区工程技术

Energy technology Pub Date : 2026-10-12 DOI: 10.1002/ente.70683

Keisuke Matsumura, Naoki Maruyama, Etsuro Iwama, Naohisa Okita, Wako Naoi, Patrick Rozier, Pierre-Louis Taberna, Patrice Simon, Katsuhiko Naoi

{"title":"Structural Coherence Length Governs Ultrafast Ion Storage in Carbon-Confined Short-Range-Ordered LiFePO4 Nanodomains","authors":"Keisuke Matsumura, Naoki Maruyama, Etsuro Iwama, Naohisa Okita, Wako Naoi, Patrick Rozier, Pierre-Louis Taberna, Patrice Simon, Katsuhiko Naoi","doi":"10.1002/ente.70683","DOIUrl":"https://doi.org/10.1002/ente.70683","url":null,"abstract":"Highly dispersed LiFePO4 (LFP)/Ketjen Black (KB) nanocomposites are prepared by ultracentrifugation-assisted dispersion followed by rapid spray drying, producing highly miniaturized LFP domains with strongly suppressed long-range olivine order. Despite this strongly truncated structural coherence, the composites exhibit unusually fast electrochemical responses: symmetric Li+ charge–discharge up to 300C-rate that is unaccounted for by particle-size reduction or defect engineering alone. To clarify its origin, we tune the structural coherence length of LFP/KB by varying drying and annealing conditions, and characterize the structures by synchrotron X-ray diffraction, pair distribution function (PDF) analysis, and high-resolution TEM. Even when olivine-like atomic correlations are truncated to only 20–30 Å, corresponding to nanodomains in the KB matrix, reversible Fe2+/Fe3+ redox is fully retained, delivering a broad, sloping voltage profile rather than the classical 3.4 V two-phase plateau. Controlled annealing progressively extends the coherence length and restores the plateau, showing that extended periodicity governs the two-phase behavior but not redox itself. These minimal redox-active units identify structural coherence length as a key parameter linking atomic-scale order to electrochemical functionality and offer a route to shift intercalation cathodes toward a quasicapacitive regime bypassing bulk diffusion.","PeriodicalId":11573,"journal":{"name":"Energy technology","volume":"14 10","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149205310","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","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 Insights Into Thermoelectric Performance of Pb-Free Halide-Based Ba3PX3 (X = Cl, Br) Compounds 无铅卤化物基Ba3PX3 （X = Cl, Br）化合物热电性能的第一性原理研究

IF 3.6 4区工程技术

Energy technology Pub Date : 2026-10-10 DOI: 10.1002/ente.70673

Himanshu Joshi, Mateusz Wlazlo, Laxman Pokhrel, Vikram Mahamiya, K. C. Bhamu

{"title":"First-Principles Insights Into Thermoelectric Performance of Pb-Free Halide-Based Ba3PX3 (X = Cl, Br) Compounds","authors":"Himanshu Joshi, Mateusz Wlazlo, Laxman Pokhrel, Vikram Mahamiya, K. C. Bhamu","doi":"10.1002/ente.70673","DOIUrl":"https://doi.org/10.1002/ente.70673","url":null,"abstract":"We present a density functional theory-based study of the thermoelectric properties of Ba3PX3 (X = Cl, Br) compounds. Both compounds are dynamically stable and exhibit direct band gap semiconducting behaviour evident from electronic structure calculations. The antibonding states resulting from anion–cation hybridization reduce the phonon stiffness and enhances phonon scattering, resulting in low lattice thermal conductivity in these compounds. The lattice thermal conductivity values are reported as low as 0.25 W/mK at 800 K for Ba3PCl3. Electronic structure plots reveal that the high band degeneracy near the band edges enhances carrier conduction channels without degrading the Seebeck coefficient, a desirable feature in high-performance thermoelectric materials. These effects contribute to a ZT value of 1.13 for n-type Ba3PCl3 at 800 K temperature. The results establish Ba3PX3 as a promising class of Pb-free thermoelectric materials with performance driven by intrinsic phonon scattering mechanisms.","PeriodicalId":11573,"journal":{"name":"Energy technology","volume":"14 10","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149146113","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The Degradation of Nitric Oxide (NO) Using Fenton Process: A Review Fenton法降解一氧化氮的研究进展

IF 3.6 4区工程技术

Energy technology Pub Date : 2026-10-08 DOI: 10.1002/ente.70654

Hai-feng Liu, Liu Gang

{"title":"The Degradation of Nitric Oxide (NO) Using Fenton Process: A Review","authors":"Hai-feng Liu, Liu Gang","doi":"10.1002/ente.70654","DOIUrl":"https://doi.org/10.1002/ente.70654","url":null,"abstract":"NO removal using by homogeneous Fenton, heterogeneous Fenton and UV-Fenton processes are discussed in this paper, and the advantages and disadvantages of these methods are analyzed. It is found that Homogeneous Fenton process could achieve 90% NO removal efficiency, but is confined to a narrow pH window (2.5–4.0) and generates substantial iron sludge. Heterogeneous Fenton process extends the optimal pH to 3–7, maintains high efficiency, and minimizes secondary pollution. NO removal efficiency could be up to 80% in the UV-Fenton process by enhancing the regeneration of catalytically active species, yet this improvement is compromised by low photon utilization efficiency. The NO removal mechanisms across various Fenton processes, and critical parameters influencing denitrification efficiency like pH, catalyst dosage, operating temperature, H2O2 concentration, and NO concentration are also discussed. Furthermore, the simultaneous absorption of coexisting flue gas pollutants via Fenton-based systems is critically evaluated. Finally, major bottlenecks—H2O2 consumption, catalyst stability, and photon utilization—are pinpointed, with targeted strategies proposed including AOPs coupling and composite catalyst development. This review provides a mechanistic framework and practical guidance for designing retrofittable, cost-effective Fenton-based systems for simultaneous flue gas purification.","PeriodicalId":11573,"journal":{"name":"Energy technology","volume":"14 10","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149146162","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Density Functional Theory-Driven Design of FrBaX3 (X = Br, I) Perovskites for Stable Optoelectronic and Thermoelectric Applications 密度泛函理论驱动的FrBaX3 （X = Br， I）钙钛矿稳定光电和热电应用设计

IF 3.6 4区工程技术

Energy technology Pub Date : 2026-10-08 DOI: 10.1002/ente.70668

Pooja Sharma, Arpana Dixit, Ramesh Sharma

{"title":"Density Functional Theory-Driven Design of FrBaX3 (X = Br, I) Perovskites for Stable Optoelectronic and Thermoelectric Applications","authors":"Pooja Sharma, Arpana Dixit, Ramesh Sharma","doi":"10.1002/ente.70668","DOIUrl":"https://doi.org/10.1002/ente.70668","url":null,"abstract":"We present a first-principles analysis of the hypothetical FrBaX3 (X = Br, I) perovskites using density functional theory (DFT) with the generalized gradient approximation-Perdew–Burke–Ernzerhof (GGA-PBE) functional and semiclassical Boltzmann transport theory. The GGA-PBE functional underestimates bandgaps, and the constant relaxation time approximation (τ = 10−14 s) neglects energy-dependent scattering mechanisms; both limit quantitative predictions. Our calculations indicate that these compounds exhibit indirect bandgaps of 3.88 (FrBaBr3) and 3.38 eV (FrBaI3) at the GGA-PBE level, with corrected TB-mBJ + SOC values of 6.00 and 4.69 eV, respectively. Optical property calculations reveal high absorption coefficients (~106 cm−1) in the ultraviolet region, with optical onsets corresponding to the calculated bandgaps (3.82 and 3.29 eV at the PBE + SOC level, or 6.00 and 4.69 eV at the TB-mBJ + SOC level). No significant visible-light absorption is observed, consistent with the wide bandgap nature of these compounds. The thermoelectric figure of merit (ZT) reaches 0.70 for FrBaBr3 and 0.66 for FrBaI3 at 1200 K, assuming ideal crystal structures and within the limitations of the constant relaxation time approximation. All conclusions regarding application potential are theoretical and require experimental validation. Francium's radioactivity and extreme scarcity constrain the practical feasibility of these materials.","PeriodicalId":11573,"journal":{"name":"Energy technology","volume":"14 10","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149146408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0