Pub Date : 2022-07-14DOI: 10.1088/2515-7639/ac8e34
M. R. Kasem, H. Arima, Y. Ikeda, A. Yamashita, Y. Mizuguchi
We synthesized a new high-entropy-alloy-type (HEA-type) superconductor (Fe,Co,Ni,Cu,Ga)Zr2 with a T c of 2.9 K. The EDX analyses revealed that the actual composition of the transition-metal site (Tr-site) is Tr = Fe0.17(1)Co0.18(2)Ni0.21(2)Cu0.25(1)Ga0.19(1), which gives the configurational entropy of mixing ΔS mix = 1.60 R for the Tr site. Neutron powder diffraction revealed that the sample has a tetragonal CuAl2-type (space group: #140). The lattice constant of a monotonically decreases with decreasing temperature, but the lattice constant of c does not exhibit a clear shrinkage. Isotropic displacement parameter for both the Tr and Zr sites are large, which is probably caused by the HEA-type Tr site. The small temperature dependences of U iso for both sites also indicate the presence of the local structural disorder in (Fe,Co,Ni,Cu,Ga)Zr2. From electrical resistivity, magnetic susceptibility, and specific heat measurements, bulk superconductivity was confirmed.
{"title":"Superconductivity of high-entropy-alloy-type transition-metal zirconide (Fe,Co,Ni,Cu,Ga)Zr2","authors":"M. R. Kasem, H. Arima, Y. Ikeda, A. Yamashita, Y. Mizuguchi","doi":"10.1088/2515-7639/ac8e34","DOIUrl":"https://doi.org/10.1088/2515-7639/ac8e34","url":null,"abstract":"We synthesized a new high-entropy-alloy-type (HEA-type) superconductor (Fe,Co,Ni,Cu,Ga)Zr2 with a T c of 2.9 K. The EDX analyses revealed that the actual composition of the transition-metal site (Tr-site) is Tr = Fe0.17(1)Co0.18(2)Ni0.21(2)Cu0.25(1)Ga0.19(1), which gives the configurational entropy of mixing ΔS mix = 1.60 R for the Tr site. Neutron powder diffraction revealed that the sample has a tetragonal CuAl2-type (space group: #140). The lattice constant of a monotonically decreases with decreasing temperature, but the lattice constant of c does not exhibit a clear shrinkage. Isotropic displacement parameter for both the Tr and Zr sites are large, which is probably caused by the HEA-type Tr site. The small temperature dependences of U iso for both sites also indicate the presence of the local structural disorder in (Fe,Co,Ni,Cu,Ga)Zr2. From electrical resistivity, magnetic susceptibility, and specific heat measurements, bulk superconductivity was confirmed.","PeriodicalId":16520,"journal":{"name":"Journal of Nonlinear Optical Physics & Materials","volume":"18 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2022-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79808749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-06-23DOI: 10.1088/2515-7639/ac7ba9
Jiahong Shen, Sean D Griesemer, Abhijith M. Gopakumar, B. Baldassarri, J. Saal, Muratahan Aykol, Vinayakaprasanna N. Hegde, C. Wolverton
Density functional theory (DFT) has been widely applied in modern materials discovery and many materials databases, including the open quantum materials database (OQMD), contain large collections of calculated DFT properties of experimentally known crystal structures and hypothetical predicted compounds. Since the beginning of the OQMD in late 2010, over one million compounds have now been calculated and stored in the database, which is constantly used by worldwide researchers in advancing materials studies. The growth of the OQMD depends on project-based high-throughput DFT calculations, including structure-based projects, property-based projects, and most recently, machine-learning-based projects. Another major goal of the OQMD is to ensure the openness of its materials data to the public and the OQMD developers are constantly working with other materials databases to reach a universal querying protocol in support of the FAIR data principles.
{"title":"Reflections on one million compounds in the open quantum materials database (OQMD)","authors":"Jiahong Shen, Sean D Griesemer, Abhijith M. Gopakumar, B. Baldassarri, J. Saal, Muratahan Aykol, Vinayakaprasanna N. Hegde, C. Wolverton","doi":"10.1088/2515-7639/ac7ba9","DOIUrl":"https://doi.org/10.1088/2515-7639/ac7ba9","url":null,"abstract":"Density functional theory (DFT) has been widely applied in modern materials discovery and many materials databases, including the open quantum materials database (OQMD), contain large collections of calculated DFT properties of experimentally known crystal structures and hypothetical predicted compounds. Since the beginning of the OQMD in late 2010, over one million compounds have now been calculated and stored in the database, which is constantly used by worldwide researchers in advancing materials studies. The growth of the OQMD depends on project-based high-throughput DFT calculations, including structure-based projects, property-based projects, and most recently, machine-learning-based projects. Another major goal of the OQMD is to ensure the openness of its materials data to the public and the OQMD developers are constantly working with other materials databases to reach a universal querying protocol in support of the FAIR data principles.","PeriodicalId":16520,"journal":{"name":"Journal of Nonlinear Optical Physics & Materials","volume":"9 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2022-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76346191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-06-16DOI: 10.1088/2515-7639/ac7977
Davide Spirito, Yaiza Asensio, L. Hueso, B. Martín‐García
The continuous progress in the synthesis and characterization of materials in the vast family of hybrid organic-inorganic metal halide perovskites (HOIPs) has been pushed by their exceptional properties mainly in optoelectronic applications. These works highlight the peculiar role of lattice vibrations, which strongly interact with electrons, resulting in coupled states affecting the optical properties. Among these materials, layered (2D) HOIPs have emerged as a promising material platform to address some issues of their three-dimensional counterparts, such as ambient stability and ion migration. Layered HOIPs consist of inorganic layers made of metal halide octahedra separated by layers composed of organic cations. They have attracted much interest not only for applications, but also for their rich phenomenology due to their crystal structure tunability. Here, we give an overview of the main experimental findings achieved via Raman spectroscopy in several configurations and set-ups, and how they contribute to shedding light on the complex structural nature of these fascinating materials. We focus on how the phonon spectrum comes from the interplay of several factors. First, the inorganic and organic parts, whose motions are coupled, contribute with their typical modes which are very different in energy. Nonetheless, the interaction between them is relevant, as it results in low-symmetry crystal structures. Then, the role of external stimuli, such as temperature and pressure, which induce phase transitions affecting the spectrum through change in symmetry of the lattice, octahedral tilting and arrangement of the molecules. Finally, the relevant role of the coupling between the charge carriers and optical phonons is highlighted.
{"title":"Raman spectroscopy in layered hybrid organic-inorganic metal halide perovskites","authors":"Davide Spirito, Yaiza Asensio, L. Hueso, B. Martín‐García","doi":"10.1088/2515-7639/ac7977","DOIUrl":"https://doi.org/10.1088/2515-7639/ac7977","url":null,"abstract":"The continuous progress in the synthesis and characterization of materials in the vast family of hybrid organic-inorganic metal halide perovskites (HOIPs) has been pushed by their exceptional properties mainly in optoelectronic applications. These works highlight the peculiar role of lattice vibrations, which strongly interact with electrons, resulting in coupled states affecting the optical properties. Among these materials, layered (2D) HOIPs have emerged as a promising material platform to address some issues of their three-dimensional counterparts, such as ambient stability and ion migration. Layered HOIPs consist of inorganic layers made of metal halide octahedra separated by layers composed of organic cations. They have attracted much interest not only for applications, but also for their rich phenomenology due to their crystal structure tunability. Here, we give an overview of the main experimental findings achieved via Raman spectroscopy in several configurations and set-ups, and how they contribute to shedding light on the complex structural nature of these fascinating materials. We focus on how the phonon spectrum comes from the interplay of several factors. First, the inorganic and organic parts, whose motions are coupled, contribute with their typical modes which are very different in energy. Nonetheless, the interaction between them is relevant, as it results in low-symmetry crystal structures. Then, the role of external stimuli, such as temperature and pressure, which induce phase transitions affecting the spectrum through change in symmetry of the lattice, octahedral tilting and arrangement of the molecules. Finally, the relevant role of the coupling between the charge carriers and optical phonons is highlighted.","PeriodicalId":16520,"journal":{"name":"Journal of Nonlinear Optical Physics & Materials","volume":"2012 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2022-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83372452","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-05-06DOI: 10.1088/2515-7639/ac6d80
D. Le, P. Rodriguez-Lopez, L. M. Woods
The van der Waals (vdW) interaction plays a prominent role between neutral objects at separations where short ranged chemical forces are negligible. This type of dispersive coupling is determined by the interplay between geometry and response properties of the materials making up the objects. Here, we investigate the vdW interaction between 1D, 2D, and 3D standard and Dirac materials within the Random Phase Approximation, which takes into account collective excitations originating from the electronic Coulomb potential. A comprehensive understanding of characteristic functionalities and scaling laws are obtained for systems with parabolic energy dispersion (standard materials) and crossing linear bands (Dirac materials). By comparing the quantum mechanical and thermal limits the onset of thermal fluctuations in the vdW interaction is discussed showing that thermal effects are significantly pronounced at smaller scales in reduced dimensions.
{"title":"Dispersive interactions between standard and Dirac materials and the role of dimensionality","authors":"D. Le, P. Rodriguez-Lopez, L. M. Woods","doi":"10.1088/2515-7639/ac6d80","DOIUrl":"https://doi.org/10.1088/2515-7639/ac6d80","url":null,"abstract":"The van der Waals (vdW) interaction plays a prominent role between neutral objects at separations where short ranged chemical forces are negligible. This type of dispersive coupling is determined by the interplay between geometry and response properties of the materials making up the objects. Here, we investigate the vdW interaction between 1D, 2D, and 3D standard and Dirac materials within the Random Phase Approximation, which takes into account collective excitations originating from the electronic Coulomb potential. A comprehensive understanding of characteristic functionalities and scaling laws are obtained for systems with parabolic energy dispersion (standard materials) and crossing linear bands (Dirac materials). By comparing the quantum mechanical and thermal limits the onset of thermal fluctuations in the vdW interaction is discussed showing that thermal effects are significantly pronounced at smaller scales in reduced dimensions.","PeriodicalId":16520,"journal":{"name":"Journal of Nonlinear Optical Physics & Materials","volume":"22 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2022-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89455622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-04-21DOI: 10.1088/2515-7639/ac94f8
S. Winter
High-spin d 7 Co(II) compounds have recently been identified as possible platforms for realizing highly anisotropic and bond-dependent couplings featured in quantum-compass models such as the celebrated Kitaev model. In order to evaluate this potential, we consider all symmetry-allowed contributions to the magnetic exchange for ideal edge-sharing bonds. Though a combination of ab-initio and cluster many-body calculations we conclude that bond-dependent couplings are generally suppressed in favor of Heisenberg exchange for real materials. Consequences for several prominent materials including Na2Co2TeO6 and BaCo2(AsO4)2 are discussed.
{"title":"Magnetic couplings in edge-sharing high-spin d 7 compounds","authors":"S. Winter","doi":"10.1088/2515-7639/ac94f8","DOIUrl":"https://doi.org/10.1088/2515-7639/ac94f8","url":null,"abstract":"High-spin d 7 Co(II) compounds have recently been identified as possible platforms for realizing highly anisotropic and bond-dependent couplings featured in quantum-compass models such as the celebrated Kitaev model. In order to evaluate this potential, we consider all symmetry-allowed contributions to the magnetic exchange for ideal edge-sharing bonds. Though a combination of ab-initio and cluster many-body calculations we conclude that bond-dependent couplings are generally suppressed in favor of Heisenberg exchange for real materials. Consequences for several prominent materials including Na2Co2TeO6 and BaCo2(AsO4)2 are discussed.","PeriodicalId":16520,"journal":{"name":"Journal of Nonlinear Optical Physics & Materials","volume":"7 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2022-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74952356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-28DOI: 10.1088/2515-7639/ac618f
A. Goyal, E. Andrioti, Y. Tang, Qianchuan Zhao, K. Zheng, K. Newell, P. Schall
Cesium lead halides are a family of bright, visible-light emitting materials with near-unity photoluminescence quantum yield (PLQY) in nanocrystals (NCs). The usual way to achieve visible light-emission tunability is by mixing halides, which often leads to phase separation and poor stability. While the NCs should also show size-dependent PL emission, reports on strong quantum confinement in these materials are scarce. Here, we report the synthesis of quantum-confined cesium lead bromide (CsPbBr3) NCs via a facile, environment-friendly, and scalable high-energy mechanochemical synthesis route. The PLQY measured is ∼85%, even after 90 days of synthesis, and the emission wavelength is shifted from green, 520 nm, to blue, 460 nm by quantum confinement in NCs of size 3–5 nm. Micro-PL optical spectroscopy and atomic force microscopy confirm the size tunability of PL on a single-dot scale. Our work demonstrates the potential of mechanochemical synthesis in the medium-scale production of bright luminescent quantum-confined NCs that could be extended to other materials as well.
{"title":"Mechanochemical synthesis of stable, quantum-confined CsPbBr3 perovskite nanocrystals with blue-green emission and high PLQY","authors":"A. Goyal, E. Andrioti, Y. Tang, Qianchuan Zhao, K. Zheng, K. Newell, P. Schall","doi":"10.1088/2515-7639/ac618f","DOIUrl":"https://doi.org/10.1088/2515-7639/ac618f","url":null,"abstract":"Cesium lead halides are a family of bright, visible-light emitting materials with near-unity photoluminescence quantum yield (PLQY) in nanocrystals (NCs). The usual way to achieve visible light-emission tunability is by mixing halides, which often leads to phase separation and poor stability. While the NCs should also show size-dependent PL emission, reports on strong quantum confinement in these materials are scarce. Here, we report the synthesis of quantum-confined cesium lead bromide (CsPbBr3) NCs via a facile, environment-friendly, and scalable high-energy mechanochemical synthesis route. The PLQY measured is ∼85%, even after 90 days of synthesis, and the emission wavelength is shifted from green, 520 nm, to blue, 460 nm by quantum confinement in NCs of size 3–5 nm. Micro-PL optical spectroscopy and atomic force microscopy confirm the size tunability of PL on a single-dot scale. Our work demonstrates the potential of mechanochemical synthesis in the medium-scale production of bright luminescent quantum-confined NCs that could be extended to other materials as well.","PeriodicalId":16520,"journal":{"name":"Journal of Nonlinear Optical Physics & Materials","volume":"44 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2022-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85174186","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-24DOI: 10.1088/2515-7639/ac7e6d
Motoharu Kitatani, R. Arita, T. Schäfer, K. Held
We review recent studies for superconductivity using diagrammatic extensions of dynamical mean field theory. These approaches take into account simultaneously both, the local correlation effect and spatial long-range fluctuations, which are essential to describe unconventional superconductivity in a quasi-two-dimensional plane. The results reproduce and predict the experimental phase diagrams of strongly correlated system such as cuprates and nickelates. Further studies reveal that the dynamical screening effect of the pairing interaction vertex has dramatic consequences for the transition temperature and may even support exotic mechanisms like odd-frequency pairing. We also discuss the dimensionality of layered materials and how to interpret the numerical results in two dimensions.
{"title":"Strongly correlated superconductivity with long-range spatial fluctuations","authors":"Motoharu Kitatani, R. Arita, T. Schäfer, K. Held","doi":"10.1088/2515-7639/ac7e6d","DOIUrl":"https://doi.org/10.1088/2515-7639/ac7e6d","url":null,"abstract":"We review recent studies for superconductivity using diagrammatic extensions of dynamical mean field theory. These approaches take into account simultaneously both, the local correlation effect and spatial long-range fluctuations, which are essential to describe unconventional superconductivity in a quasi-two-dimensional plane. The results reproduce and predict the experimental phase diagrams of strongly correlated system such as cuprates and nickelates. Further studies reveal that the dynamical screening effect of the pairing interaction vertex has dramatic consequences for the transition temperature and may even support exotic mechanisms like odd-frequency pairing. We also discuss the dimensionality of layered materials and how to interpret the numerical results in two dimensions.","PeriodicalId":16520,"journal":{"name":"Journal of Nonlinear Optical Physics & Materials","volume":"12 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2022-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87245064","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-23DOI: 10.1088/2515-7639/ac6041
C. Pellegrini, R. Heid, A. Sanna
We present a minimal approach to include static Coulomb interactions in Eliashberg theory of superconductivity from first principles. The method can be easily implemented in any existing Eliashberg code (isotropic or anisotropic) to avoid the standard use of the semiempirical parameter μ∗ , which adds unnecessary uncertainty to T c predictions. We evaluate the prediction accuracy of the method by simulating the superconducting properties of a set of layered superconductors, which feature unconventional Coulomb effects: CaC6, MgB2, Li-doped β-ZrNCl and YNi2B2C. We find that the estimated critical temperatures are consistent with those from ab-initio density functional theory for superconductors, and in close agreement with the experimental values.
{"title":"Eliashberg theory with ab-initio Coulomb interactions: a minimal numerical scheme applied to layered superconductors","authors":"C. Pellegrini, R. Heid, A. Sanna","doi":"10.1088/2515-7639/ac6041","DOIUrl":"https://doi.org/10.1088/2515-7639/ac6041","url":null,"abstract":"We present a minimal approach to include static Coulomb interactions in Eliashberg theory of superconductivity from first principles. The method can be easily implemented in any existing Eliashberg code (isotropic or anisotropic) to avoid the standard use of the semiempirical parameter μ∗ , which adds unnecessary uncertainty to T c predictions. We evaluate the prediction accuracy of the method by simulating the superconducting properties of a set of layered superconductors, which feature unconventional Coulomb effects: CaC6, MgB2, Li-doped β-ZrNCl and YNi2B2C. We find that the estimated critical temperatures are consistent with those from ab-initio density functional theory for superconductors, and in close agreement with the experimental values.","PeriodicalId":16520,"journal":{"name":"Journal of Nonlinear Optical Physics & Materials","volume":"373 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2022-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76434071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-17DOI: 10.1088/2515-7639/ac6c4a
V. Nguyen, X. Trinh, J. Charlier
Twisted bilayer graphene displays many fascinating properties that can be tuned by varying the relative angle (also called twist angle) between its layers. As a notable feature, both the electronic flat bands and the corresponding strong electron localization have been obtained at a specific ‘magic’ angle ( ∼1.1∘ ), leading to the observation of several strongly correlated electronic phenomena. Such a discovery has hence inspired the creation of a novel research field called twistronics, i.e. aiming to explore novel physical properties in vertically stacked 2D structures when tuning the twist angle between the related layers. In this paper, a comprehensive and systematic study related to the electronic properties of twisted multilayer graphene (TMG) is presented based on atomistic calculations. The dependence of both the global and the local electronic quantities on the twist angle and on the stacking configuration are analyzed, fully taking into account atomic reconstruction effects. Consequently, the correlation between structural and electronic properties are clarified, thereby highlighting the shared characteristics and differences between various TMG systems as well as providing a comprehensive and essential overview. On the basis of these investigations, possibilities to tune the electronic properties are discussed, allowing for further developments in the field of twistronics.
{"title":"Electronic properties of twisted multilayer graphene","authors":"V. Nguyen, X. Trinh, J. Charlier","doi":"10.1088/2515-7639/ac6c4a","DOIUrl":"https://doi.org/10.1088/2515-7639/ac6c4a","url":null,"abstract":"Twisted bilayer graphene displays many fascinating properties that can be tuned by varying the relative angle (also called twist angle) between its layers. As a notable feature, both the electronic flat bands and the corresponding strong electron localization have been obtained at a specific ‘magic’ angle ( ∼1.1∘ ), leading to the observation of several strongly correlated electronic phenomena. Such a discovery has hence inspired the creation of a novel research field called twistronics, i.e. aiming to explore novel physical properties in vertically stacked 2D structures when tuning the twist angle between the related layers. In this paper, a comprehensive and systematic study related to the electronic properties of twisted multilayer graphene (TMG) is presented based on atomistic calculations. The dependence of both the global and the local electronic quantities on the twist angle and on the stacking configuration are analyzed, fully taking into account atomic reconstruction effects. Consequently, the correlation between structural and electronic properties are clarified, thereby highlighting the shared characteristics and differences between various TMG systems as well as providing a comprehensive and essential overview. On the basis of these investigations, possibilities to tune the electronic properties are discussed, allowing for further developments in the field of twistronics.","PeriodicalId":16520,"journal":{"name":"Journal of Nonlinear Optical Physics & Materials","volume":"342 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2022-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77675631","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-15DOI: 10.1088/2515-7639/ac5dce
Yupei Han, Ajay Piriya Vijaya Kumar Saroja, H. Tinker, Yang Xu
Rechargeable potassium-ion batteries (PIBs) are of great interest as a sustainable, environmentally friendly, and cost-effective energy storage technology. The electrochemical performance of a PIB is closely related to the reaction kinetics of active materials, ionic/electronic transport, and the structural/electrochemical stability of cell components. Alongside the great effort devoted in discovering and optimising electrode materials, recent research unambiguously demonstrates the decisive role of the interphases that interconnect adjacent components in a PIB. Knowledge of interphases is currently less comprehensive and satisfactory compared to that of electrode materials, and therefore, understanding the interphases is crucial to facilitate electrode materials design and advance battery performance. The present review aims to summarise the critical interphases that dominate the overall battery performance of PIBs, which includes solid-electrolyte interphase (SEI), cathode-electrolyte interphase (CEI), and solid-solid interphases in composite electrodes, via exploring their formation principles, chemical compositions, and determination of reaction kinetics. State-of-the-art design strategies of robust interphases are discussed and analysed. Finally, perspectives are given to stimulate new ideas and open questions to further the understanding of interphases and the development of PIBs.
{"title":"Interphases in the electrodes of potassium ion batteries","authors":"Yupei Han, Ajay Piriya Vijaya Kumar Saroja, H. Tinker, Yang Xu","doi":"10.1088/2515-7639/ac5dce","DOIUrl":"https://doi.org/10.1088/2515-7639/ac5dce","url":null,"abstract":"\u0000 Rechargeable potassium-ion batteries (PIBs) are of great interest as a sustainable, environmentally friendly, and cost-effective energy storage technology. The electrochemical performance of a PIB is closely related to the reaction kinetics of active materials, ionic/electronic transport, and the structural/electrochemical stability of cell components. Alongside the great effort devoted in discovering and optimising electrode materials, recent research unambiguously demonstrates the decisive role of the interphases that interconnect adjacent components in a PIB. Knowledge of interphases is currently less comprehensive and satisfactory compared to that of electrode materials, and therefore, understanding the interphases is crucial to facilitate electrode materials design and advance battery performance. The present review aims to summarise the critical interphases that dominate the overall battery performance of PIBs, which includes solid-electrolyte interphase (SEI), cathode-electrolyte interphase (CEI), and solid-solid interphases in composite electrodes, via exploring their formation principles, chemical compositions, and determination of reaction kinetics. State-of-the-art design strategies of robust interphases are discussed and analysed. Finally, perspectives are given to stimulate new ideas and open questions to further the understanding of interphases and the development of PIBs.","PeriodicalId":16520,"journal":{"name":"Journal of Nonlinear Optical Physics & Materials","volume":"238 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2022-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72433020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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