The Journal of Chemical Physics最新文献_第9页

Promoting effect of lanthanum doping on photovoltaic performance of CZTSSe solar cells. 掺杂镧对 CZTSSe 太阳能电池光电性能的促进作用。

The Journal of Chemical Physics Pub Date : 2024-04-24 DOI: 10.1063/5.0204906

Zhengjun Luo, Lei Yu, Tingting Zheng, Xiaofei Dong, Fengxia Yang, Jiangtao Chen, Xuqiang Zhang, Yunteng Zhao, Yan Li

{"title":"Promoting effect of lanthanum doping on photovoltaic performance of CZTSSe solar cells.","authors":"Zhengjun Luo, Lei Yu, Tingting Zheng, Xiaofei Dong, Fengxia Yang, Jiangtao Chen, Xuqiang Zhang, Yunteng Zhao, Yan Li","doi":"10.1063/5.0204906","DOIUrl":"https://doi.org/10.1063/5.0204906","url":null,"abstract":"A large open-circuit voltage (VOC) deficit is the major challenge hindering the efficiency improvement of Cu2ZnSn(S,Se)4 (CZTSSe) solar cells. Cation substitution, or doping, is usually an effective strategy to achieve carrier regulation and improve efficiency. In this work, we developed a rare-earth element lanthanum (La) doped CZTSSe thin-film solar cell by directly introducing La3+ ions into the CZTS precursor solution. Such a proposed La doping approach could effectively enhance light harvesting, adjust the bandgap, and increase the electron diffusion length. Furthermore, appropriate concentrations of La doping can reduce harmful defect cluster. Benefiting from the La doping, the VOC significantly increases from 431 to 497 mV. Consequently, the power conversion efficiency is enhanced significantly from 6.54% (VOC = 431 mV, JSC = 25.50 mA/cm2, FF = 58.28%) for the reference cell to 10.21% (VOC = 497 mV, JSC = 35.20 mA/cm2, FF = 58.41%) for the optimized La-doped cell. This research provides a new direction for enhancing the performance of CZTSSe cells, offering promising prospects for the future of CZTSSe thin-film solar cells.","PeriodicalId":501648,"journal":{"name":"The Journal of Chemical Physics","volume":"37 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140662592","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dynamical properties of solid and hydrated collagen: Insight from nuclear magnetic resonance relaxometry. 固态和水合胶原蛋白的动态特性：核磁共振弛豫测定法的启示。

The Journal of Chemical Physics Pub Date : 2024-04-24 DOI: 10.1063/5.0191409

E. Masiewicz, Farman Ullah, Adrianna Mieloch, J. Godlewski, Danuta Kruk

{"title":"Dynamical properties of solid and hydrated collagen: Insight from nuclear magnetic resonance relaxometry.","authors":"E. Masiewicz, Farman Ullah, Adrianna Mieloch, J. Godlewski, Danuta Kruk","doi":"10.1063/5.0191409","DOIUrl":"https://doi.org/10.1063/5.0191409","url":null,"abstract":"1H spin-lattice Nuclear Magnetic Resonance relaxometry experiments have been performed for collagen and collagen-based artificial tissues in the frequency range of 10 kHz-20 MHz. The studies were performed for non-hydrated and hydrated materials. The relaxation data have been interpreted as including relaxation contributions originating from 1H-1H and 1H-14N dipole-dipole interactions, the latter leading to Quadrupole Relaxation Enhancement effects. The 1H-1H relaxation contributions have been decomposed into terms associated with dynamical processes on different time scales. A comparison of the parameters for the non-hydrated and hydrated systems has shown that hydration leads to a decrease in the dipolar relaxation constants without significantly affecting the dynamical processes. In the next step, the relaxation data for the hydrated systems were interpreted in terms of a model assuming two-dimensional translational diffusion of water molecules in the vicinity of the macromolecular surfaces and a sub-diffusive motion leading to a power law of the frequency dependencies of the relaxation rates. It was found that the water diffusion process is slowed down by at least two orders of magnitude compared to bulk water diffusion. The frequency dependencies of the relaxation rates in hydrated tissues and hydrated collagen are characterized by different power laws (ωH-β, where ωH denotes the 1H resonance frequency): the first of about 0.4 and the second close to unity.","PeriodicalId":501648,"journal":{"name":"The Journal of Chemical Physics","volume":"65 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140663844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Observation of liquid glass in molecular dynamics simulations 分子动力学模拟中的液态玻璃观测

The Journal of Chemical Physics Pub Date : 2024-04-24 DOI: 10.1063/5.0196599

Mohammed Alhissi, Andreas Zumbusch, Matthias Fuchs

引用次数: 0

Collapse and expansion kinetics of a single polyelectrolyte chain with hydrodynamic interactions 具有流体动力学相互作用的单个聚电解质链的崩溃和膨胀动力学

The Journal of Chemical Physics Pub Date : 2024-04-24 DOI: 10.1063/5.0201740

Jiaxing Yuan, Tine Curk

引用次数: 0

A variance-based optimization for determining ground and excited N-electron wave functions within the doubly occupied configuration interaction scheme. 在双占位构型相互作用方案中确定基态和激发态 N 电子波函数的基于方差的优化方法。

The Journal of Chemical Physics Pub Date : 2024-04-24 DOI: 10.1063/5.0191857

D. R. Alcoba, O. Oña, A. Torre, L. Lain, Guadalupe Sierra, G. Massaccesi

引用次数: 0

Suppression of cracking in drying colloidal suspensions with chain-like particles. 抑制带有链状颗粒的胶体悬浮液在干燥过程中产生裂纹。

The Journal of Chemical Physics Pub Date : 2024-04-24 DOI: 10.1063/5.0203112

Zhaoxia Niu, Yiping Zhao, Qiuting Zhang, Zhiyuan Zhao, Dengteng Ge, Jiajia Zhou, Ye Xu

{"title":"Suppression of cracking in drying colloidal suspensions with chain-like particles.","authors":"Zhaoxia Niu, Yiping Zhao, Qiuting Zhang, Zhiyuan Zhao, Dengteng Ge, Jiajia Zhou, Ye Xu","doi":"10.1063/5.0203112","DOIUrl":"https://doi.org/10.1063/5.0203112","url":null,"abstract":"The prevention of drying-induced cracking is crucial in maintaining the mechanical integrity and functionality of colloidal deposits and coatings. Despite exploring various approaches, controlling drying-induced cracking remains a subject of great scientific interest and practical importance. By introducing chain-like particles composed of the same material and with comparable size into commonly used colloidal suspensions of spherical silica nanoparticles, we can significantly reduce the cracks formed in dried particle deposits and achieve a fivefold increase in the critical cracking thickness of colloidal silica coatings. The mechanism underlying the crack suppression is attributed to the increased porosity and pore sizes in dried particle deposits containing chain-like particle, which essentially leads to reduction in internal stresses developed during the drying process. Meanwhile, the nanoindentation measurements reveal that colloidal deposits with chain-like particles exhibit a smaller reduction in hardness compared to those reported using other cracking suppression approaches. This work demonstrates a promising technique for preparing colloidal coatings with enhanced crack resistance while maintaining desirable mechanical properties.","PeriodicalId":501648,"journal":{"name":"The Journal of Chemical Physics","volume":"7 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140660782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Finite temperature dynamics in a polarized sub-Ohmic heat bath: A hierarchical equations of motion-tensor train study 极化亚欧姆热浴中的有限温度动力学：分层运动方程-张量列车研究

The Journal of Chemical Physics Pub Date : 2024-04-24 DOI: 10.1063/5.0202312

Hideaki Takahashi, Raffaele Borrelli, Maxim F. Gelin, Lipeng Chen

引用次数: 0

Laboratory study of rotationally inelastic collisions of CO2 at low temperatures. 低温下二氧化碳旋转非弹性碰撞的实验室研究。

The Journal of Chemical Physics Pub Date : 2024-04-23 DOI: 10.1063/5.0202588

C. Álvarez, G. Tejeda, J. M. Fernández

引用次数: 0

Cation effects in hydrogen evolution and CO2-to-CO conversion: A critical perspective. 氢气进化和 CO2-CO 转化过程中的阳离子效应：重要视角。

The Journal of Chemical Physics Pub Date : 2024-04-23 DOI: 10.1063/5.0201751

Yu-Shen Hsu, Sachinthya T Rathnayake, M. Waegele

{"title":"Cation effects in hydrogen evolution and CO2-to-CO conversion: A critical perspective.","authors":"Yu-Shen Hsu, Sachinthya T Rathnayake, M. Waegele","doi":"10.1063/5.0201751","DOIUrl":"https://doi.org/10.1063/5.0201751","url":null,"abstract":"The rates of many electrocatalytic reactions can be strongly affected by the structure and dynamics of the electrochemical double layer, which in turn can be tuned by the concentration and identity of the supporting electrolyte's cation. The effect of cations on an electrocatalytic process depends on a complex interplay between electrolyte components, electrode material and surface structure, applied electrode potential, and reaction intermediates. Although cation effects remain insufficiently understood, the principal mechanisms underlying cation-dependent reactivity and selectivity are beginning to emerge. In this Perspective, we summarize and critically examine recent advances in this area in the context of the hydrogen evolution reaction (HER) and CO2-to-CO conversion, which are among the most intensively studied and promising electrocatalytic reactions for the sustainable production of commodity chemicals and fuels. Improving the kinetics of the HER in base and enabling energetically efficient and selective CO2 reduction at low pH are key challenges in electrocatalysis. The physical insights from the recent literature illustrate how cation effects can be utilized to help achieve these goals and to steer other electrocatalytic processes of technological relevance.","PeriodicalId":501648,"journal":{"name":"The Journal of Chemical Physics","volume":"27 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140671239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The tale of HORTON: Lessons learned in a decade of scientific software development. HORTON 的故事：十年科学软件开发的经验教训。

The Journal of Chemical Physics Pub Date : 2024-04-23 DOI: 10.1063/5.0196638

Matthew Chan, T. Verstraelen, Alireza Tehrani, Michelle Richer, X. Yang, T. D. Kim, E. Vöhringer-Martinez, Farnaz Heidar-Zadeh, Paul W Ayers

引用次数: 0