Oxford open materials science最新文献_第5页

Alkali Metal Cation Incorporated Ag3BiI6 Absorbers for Efficient and Stable Rudorffite Solar Cells 用于高效稳定Rudorfite太阳能电池的碱金属阳离子结合Ag3BiI6吸收剂

Oxford open materials science Pub Date : 2021-12-20 DOI: 10.1093/oxfmat/itab017

Ming‐Chung Wu, Ruei-Yu Kuo, Yin‐Hsuan Chang, Shih-Hsuan Chen, Ching-Mei Ho, W. Su

{"title":"Alkali Metal Cation Incorporated Ag3BiI6 Absorbers for Efficient and Stable Rudorffite Solar Cells","authors":"Ming‐Chung Wu, Ruei-Yu Kuo, Yin‐Hsuan Chang, Shih-Hsuan Chen, Ching-Mei Ho, W. Su","doi":"10.1093/oxfmat/itab017","DOIUrl":"https://doi.org/10.1093/oxfmat/itab017","url":null,"abstract":"\u0000 \u0000 \u0000 Toxic lead and poor stability are the main obstacles of perovskite solar cells. Lead-free silver bismuth iodide (SBI) was first attempted as solar cells photovoltaic materials in 2016. However, the short-circuit current of the SBI rudorffite materials is commonly below 10 mA/cm2, limiting the overall photovoltaic performance. Here, we present a chemical composition engineering to enhance the photovoltaic performance.\u0000 \u0000 \u0000 \u0000 In this study, we incorporated a series of alkali metal cations (Li+, Na+, K+, Rb+, and Cs+) into Ag3BiI6 absorbers to investigate the effects on the photovoltaic performance of rudorffite solar cells.\u0000 \u0000 \u0000 \u0000 Cs+ doping improved VOC and Na+ doping showed an obvious enhancement in JSC. Therefore, we co-doped Na+ and Cs+ into SBI (Na/Cs-SBI) as the absorber and investigated the crystal structure, surface morphology, and optical properties. The photo-assisted Kelvin probe force microscopy (photo-KPFM) was used to measure surface potential and verified that Na/Cs doping could reduce the electron trapping at the grain boundary and facilitate electron transportation.\u0000 \u0000 \u0000 \u0000 Na/Cs-SBI reduced the electron-holes pairs recombination and promoted the carrier transport of rudorffite solar cells. Finally, the Na/Cs-SBI rudorffite solar cell exhibited a PCE of 2.50%, a 46.0% increase to the SBI device (PCE = 1.71%), and was stable in ambient conditions for over 6 months.\u0000","PeriodicalId":74385,"journal":{"name":"Oxford open materials science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42702301","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: 2

Density Functional Theory of Material Design: Fundamentals and Applications - I 材料设计的密度泛函理论：基础与应用——Ⅰ

Oxford open materials science Pub Date : 2021-12-20 DOI: 10.1093/oxfmat/itab018

Prashant Singh, M. Harbola

{"title":"Density Functional Theory of Material Design: Fundamentals and Applications - I","authors":"Prashant Singh, M. Harbola","doi":"10.1093/oxfmat/itab018","DOIUrl":"https://doi.org/10.1093/oxfmat/itab018","url":null,"abstract":"\u0000 This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in its extensive use for materials design and discovery and has thus ushered in the new field of computational material science. In this article we start with an introduction to Schrödinger equation and methods of its solutions. After presenting exact results for some well-known systems, difficulties encountered in solving the equation for interacting electrons are described. How these difficulties are handled using the variational principle for the energy to obtain approximate solutions of the Schrödinger equation is discussed. The resulting Hartree and Hartree-Fock theories are presented along with results they give for atomic and solid-state systems. We then describe Thomas-Fermi theory and its extensions which were the initial attempts to formulate many-electron problem in terms of electronic density of a system. Having described these theories, we introduce modern density functional theory by discussing Hohenberg-Kohn theorems that form its foundations. We then go on to discuss Kohn-Sham formulation of density-functional theory in its exact form. Next, local density approximation is introduced and solutions of Kohn-Sham equation for some representative systems, obtained using the local density approximation, are presented. We end part-I of the review describing the contents of part-II.","PeriodicalId":74385,"journal":{"name":"Oxford open materials science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44014682","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: 2

A comprehensive review of the pyrolysis process: from carbon nanomaterial synthesis to waste treatment 热解过程综述:从碳纳米材料合成到废弃物处理

Oxford open materials science Pub Date : 2021-11-30 DOI: 10.1093/oxfmat/itab014

M. Devi, S. Rawat, Swati Sharma

{"title":"A comprehensive review of the pyrolysis process: from carbon nanomaterial synthesis to waste treatment","authors":"M. Devi, S. Rawat, Swati Sharma","doi":"10.1093/oxfmat/itab014","DOIUrl":"https://doi.org/10.1093/oxfmat/itab014","url":null,"abstract":"\u0000 Thermally induced chemical decomposition of organic materials in the absence of oxygen is defined as pyrolysis. This process has four major application areas: (i) production of carbon materials, (ii) fabrication of pre-patterned micro and nano carbon-based structures, (iii) fragmentation of complex organic molecules for analytical purposes and (iv) waste treatment. While the underlying process principles remain the same in all cases, the target products differ owing to the phase and composition of the organic precursor, heat-treatment temperature, influence of catalysts and the presence of post-pyrolysis steps during heat-treatment. Due to its fundamental nature, pyrolysis is often studied in the context of one particular application rather than as an independent operation. In this review article an effort is made to understand each aspect of pyrolysis in a comprehensive fashion, ensuring that all state-of-the-art applications are approached from the core process parameters that influence the ensuing product. Representative publications from recent years for each application are reviewed and analyzed. Some classical scientific findings that laid the foundation of the modern-day carbon material production methods are also revisited. In addition, classification of pyrolysis, its history and nomenclature and the plausible integration of different application areas are discussed.","PeriodicalId":74385,"journal":{"name":"Oxford open materials science","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42533898","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: 15

Laser additive manufacturing of metallic glasses: issues in vitrification and mechanical properties 金属玻璃的激光增材制造：玻璃化和机械性能问题

Oxford open materials science Pub Date : 2021-11-30 DOI: 10.1093/oxfmat/itab015

S. Madge, A. Greer

{"title":"Laser additive manufacturing of metallic glasses: issues in vitrification and mechanical properties","authors":"S. Madge, A. Greer","doi":"10.1093/oxfmat/itab015","DOIUrl":"https://doi.org/10.1093/oxfmat/itab015","url":null,"abstract":"\u0000 Bulk metallic glasses (BMGs), on account of their attractive properties, have now begun to witness a few commercial applications, e.g. in coatings and micro-gears. Additive manufacturing (AM) or 3D printing, although established for crystalline alloys, has only recently been used for synthesising BMG components. The issues arising in 3D printing of BMGs are of current relevance, and this review focuses on the key scientific aspects, namely vitrification (or crystallisation) during printing, mechanical properties of printed glassy alloys and the use of AM in identifying newer BMGs. Available data on crystallisation during printing of a variety of BMGs are analysed in terms of schematic TTT diagrams and the complex interplay between thermal cycles, the presence of quenched-in nuclei in the glass and oxygen contamination in a way that is hoped to be broadly applicable to most alloy systems. Also reviewed are three key factors influencing mechanical properties of printed BMGs, i.e. porosity, crystallinity and oxygen contamination and thereby potential strategies for improvement are suggested. The review concludes with a discussion on the use of AM for combinatorial alloy development aimed at identifying better glass-forming compositions, which may in turn facilitate greater use of AM in manufacturing glassy components with desired properties.","PeriodicalId":74385,"journal":{"name":"Oxford open materials science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49372569","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: 4

Dendrite-Free Lithium Electrodeposition Enabled by 3D Porous Lithiophilic Host toward Stable Lithium Metal Anodes 三维多孔亲锂基质实现无枝晶锂电沉积，制备稳定的锂金属阳极

Oxford open materials science Pub Date : 2021-11-11 DOI: 10.1093/oxfmat/itab013

Linghong Xu, Zhihao Yu, Junrong Zheng

{"title":"Dendrite-Free Lithium Electrodeposition Enabled by 3D Porous Lithiophilic Host toward Stable Lithium Metal Anodes","authors":"Linghong Xu, Zhihao Yu, Junrong Zheng","doi":"10.1093/oxfmat/itab013","DOIUrl":"https://doi.org/10.1093/oxfmat/itab013","url":null,"abstract":"\u0000 Lithium metal is a promising anode utilized in cutting-edge high-energy batteries owing to the low density, low electrochemical potential, and super high theoretical capacity. Unfortunately, continuous uncontrollable lithium dendrite growth and ‘dead’ lithium result in capacity decay, low coulombic efficiency, and short circuit, severely hindering the practical utilization of lithium anode. Herein, we propose a three-dimensional porous lithiophilic current collector for lithium storage. The conductive 3D structure constructed by carbon fiber (CF) can well accommodate the deposited lithium, eliminating volume change between the lithium depositing/stripping process. Moreover, the polydopamine (PDA) coating on the CF surface possesses a large number of polar groups, which can homogenize Li+ ions distribution and apply as the sites for lithium deposition, decreasing nucleation overpotential. As a result, under the 1 mA cm−2 current density, the PDA coated CF (PDA@CF) electrode exhibits high CE (∼98%) for 1000 cycles. Galvanostatic measurements demonstrate that the Li anode using PDA@CF achieves 1000 h cycling life under 1 mA cm−2 with a low overpotential (<15 mV). The LiFePO4 full cell shows enhanced rate performance and stable long-term cycling.","PeriodicalId":74385,"journal":{"name":"Oxford open materials science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42972795","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: 1

Engineering of Layered Metal Dichalcogenides: Introducing Imperfections to Make it Perfect 层状金属二硫化物工程:引入缺陷使其完美

Oxford open materials science Pub Date : 2021-10-30 DOI: 10.1093/oxfmat/itab012

Parbati Basu, K. Chatterjee

引用次数: 2

Sensitivity and Spatial Resolution for Thermal Conductivity Measurements using Non-contact Scanning Thermal Microscopy with Thermoresistive Probes under Ambient Conditions 环境条件下使用热阻探针的非接触式扫描热显微镜测量热导率的灵敏度和空间分辨率

Oxford open materials science Pub Date : 2021-08-12 DOI: 10.1093/oxfmat/itab011

Yun Zhang, Wenkai Zhu, T. Borca-Tasciuc

{"title":"Sensitivity and Spatial Resolution for Thermal Conductivity Measurements using Non-contact Scanning Thermal Microscopy with Thermoresistive Probes under Ambient Conditions","authors":"Yun Zhang, Wenkai Zhu, T. Borca-Tasciuc","doi":"10.1093/oxfmat/itab011","DOIUrl":"https://doi.org/10.1093/oxfmat/itab011","url":null,"abstract":"\u0000 Thermoresistive probes are increasingly popular in thermal conductivity characterization using Scanning Thermal Microscopy (SThM). A systematic analysis of the thermal conductivity measurement performance (sensitivity and spatial resolution) of thermoresistive SThM probe configurations that are available commercially is of interest to practitioners. In this work, the authors developed and validated 3-Dimensional Finite Element Models (3DFEM) of non-contact SThM with self-heated thermoresistive probes under ambient conditions with the probe-sample heat transfer in transition heat conduction regime for the four types of SThM probe configurations resembling commercially available products: Wollaston wire (WW) type probe, Kelvin Nanotechnology (KNT) type probe, Doped Silicon (DS) type probe, and Nanowire (NW) type probe. These models were then used to investigate the sensitivity and spatial resolution of the WW, KNT, DS and NW type probes for thermal conductivity measurements in non-contact mode in ambient conditions. The comparison of the SThM probes performance for measuring sample thermal conductivity and for the specific operating conditions investigated here show that the NW type probe has the best spatial resolution while the DS type probe has the best thermal conductivity measurement sensitivity in the range between 2-10 W·m−1·K−1. The spatial resolution is negatively affected by large probe diameters or by the presence of the cantilever in close proximity to the sample surface which strongly affects the probe-sample heat transfer in ambient conditions. An example of probe geometry configuration optimization was illustrated for the WW probe by investigating the effect of probe wire diameter on the thermal conductivity measurement sensitivity, showing ∼20% improvement in spatial resolution at the diameter with maximum thermal conductivity measurement sensitivity.","PeriodicalId":74385,"journal":{"name":"Oxford open materials science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48515583","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: 3

Perovskite solar cells from lab to fab: the main challenges to access the market 钙钛矿太阳能电池从实验室到晶圆厂：进入市场的主要挑战

Oxford open materials science Pub Date : 2020-11-23 DOI: 10.1093/oxfmat/itaa007

Y. Galagan

引用次数: 6

Promotion effect of nitrogen-doped functional carbon nanodots on the early growth stage of plants 氮掺杂功能碳纳米点对植物早期生长的促进作用

Oxford open materials science Pub Date : 2020-11-23 DOI: 10.1093/OXFMAT/ITAB002

Qiong Chen, Xiaohua Ren, Yuqian Li, Beibei Liu, Xiuli Wang, J. Tu, Zhijiang Guo, G. Jin, G. Min, L. Ci

{"title":"Promotion effect of nitrogen-doped functional carbon nanodots on the early growth stage of plants","authors":"Qiong Chen, Xiaohua Ren, Yuqian Li, Beibei Liu, Xiuli Wang, J. Tu, Zhijiang Guo, G. Jin, G. Min, L. Ci","doi":"10.1093/OXFMAT/ITAB002","DOIUrl":"https://doi.org/10.1093/OXFMAT/ITAB002","url":null,"abstract":"\u0000 The objective of this paper is to study the effects of nitrogen-doped functional carbon nanodots (N-FCNs) on the early growth stage of plants. Hydrosoluble and biocompatible N-FCNs with high content of available N (ammonium and amino groups) and carboxyl groups are synthesized by a super green electrochemical method. N-FCNs universally express good eurytopic influence on different species of plants by inducing seeds germination, promoting root development, biomass accumulation, root cell length, chlorophyll level and transpiration of young seedlings. When functional carbon nanodots without N doping (FCNs) promote tomato and corn seeds germination rate by 92.4% and 76.2% maximally, N-FCNs could further improve the germination rate by about 17.0% and 25.5%. N-FCNs can even significantly raise the green vegetable (pakchoi) yield to 2.1 and 1.4 times on the 18th and 30th day. Leaf chlorophyll content is also increased to 1.36 and 1.55 times compared with FCNs treated group and the control group, respectively. The promotion effect of the nanodots is apparently depended on their composition, nanostructure, as well as plant species and age. Nanoscale structure and abundant hydrophilic functional groups can enable N-FCNs regulating the seed germination and plant growth by promoting the uptake and transportation of water and nutrients. The accumulation and transport of N-FCNs are investigated, which reveals N-FCNs are friendly to cells because they are absorbed and transported through nonprotoplast pathway in plant. As a result, N-FCNs have great potential for horticulture application as a biocompatible nano-medium to regulate both metabolism and early development of plants.","PeriodicalId":74385,"journal":{"name":"Oxford open materials science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1093/OXFMAT/ITAB002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43890402","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: 4

Additive manufacturing of polymer-based structures by extrusion technologies 挤出技术增材制造聚合物基结构

Oxford open materials science Pub Date : 2020-10-23 DOI: 10.1093/oxfmat/itaa004

Alianna Maguire, N. Pottackal, M. Saadi, Muhammad M. Rahman, P. Ajayan

{"title":"Additive manufacturing of polymer-based structures by extrusion technologies","authors":"Alianna Maguire, N. Pottackal, M. Saadi, Muhammad M. Rahman, P. Ajayan","doi":"10.1093/oxfmat/itaa004","DOIUrl":"https://doi.org/10.1093/oxfmat/itaa004","url":null,"abstract":"\u0000 Extrusion-based additive manufacturing (AM) enables the fabrication of three-dimensional structures with intricate cellular architectures where the material is selectively dispensed through a nozzle or orifice in a layer-by-layer fashion at the macro-, meso-, and micro-scale. Polymers and their composites are one of the most widely used materials and are of great interest in the field of AM due to their vast potential for various applications, especially for the medical, military, aerospace, and automotive industries. Because architected polymer-based structures impart remarkably improved material properties such as low density and high mechanical performance compared to their bulk counterparts, this review focuses particularly on the development of such objects by extrusion-based AM intended for structural applications. This review introduces the extrusion-based AM techniques followed by a discussion on the wide variety of materials used for extrusion printing, various architected structures, and their mechanical properties. Notable advances in newly developed polymer and composite materials and their potential applications are summarized. Finally, perspectives and insights into future research of extrusion-based AM on developing high-performance ultra-light materials using polymers and their composite materials are discussed.","PeriodicalId":74385,"journal":{"name":"Oxford open materials science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1093/oxfmat/itaa004","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43490751","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: 23