2024
|
Donato, Katarzyna Z; Koon, Gavin K W; Lee, Sarah J; Carvalho, Alexandra; Tan, Hui Li; Costa, Mariana C F; Tolasz, Jakub; Ecorchard, Petra; Michalowski, Pawel P; Donato, Ricardo K; Neto, Castro A H Disordered metallic carbon materials from graphene edge chemistry MATERIALS TODAY, 79 , pp. 49-59, 2024, DOI: 10.1016/j.mattod.2024.07.011. Abstract | BibTeX | Endnote @article{ISI:001316339100001,
title = {Disordered metallic carbon materials from graphene edge chemistry},
author = {Katarzyna Z Donato and Gavin K W Koon and Sarah J Lee and Alexandra Carvalho and Hui Li Tan and Mariana C F Costa and Jakub Tolasz and Petra Ecorchard and Pawel P Michalowski and Ricardo K Donato and Castro A H Neto},
doi = {10.1016/j.mattod.2024.07.011},
times_cited = {0},
issn = {1369-7021},
year = {2024},
date = {2024-09-12},
journal = {MATERIALS TODAY},
volume = {79},
pages = {49-59},
publisher = {ELSEVIER SCI LTD},
address = {125 London Wall, London, ENGLAND},
abstract = {The creation of three dimensional (3D) structures out of two-dimensional (2D) materials while retaining their extraordinary mechanical and transport properties after processing is one of the current great challenges in materials sciences (Ruoff, 2008; Kong et al., 2019; Lin et al., 2019). Guided by density functional theory (DFT) and molecular dynamics (MD) simulations we found a successful route for a sustainable production of 3D metallic carbon materials that are synthesized from pristine 2D graphene flakes with hydrolyzed edges. The edge hydrolysis lead to strong geometrical anisotropy and self-organization in solution before processing. After processing we obtain a 3D carbon structure where 2D graphene flakes are crosslinked by carbon chains with aromatic groups at very mild annealing temperatures (similar to 150 degrees C), eliminating the constraints for achieving the in-situ preparation of conductive carbon structures. These 3D carbon structures preserve microscopic order but are macroscopically disordered, presenting physical properties of anisotropic metallic carbon with large Young modulus (E approximate to 20 GPa), and room temperature thermal (k approximate to 180 W/mK) and electrical (sigma approximate to 300 kS/m) conductivities comparable to ordinary metals.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The creation of three dimensional (3D) structures out of two-dimensional (2D) materials while retaining their extraordinary mechanical and transport properties after processing is one of the current great challenges in materials sciences (Ruoff, 2008; Kong et al., 2019; Lin et al., 2019). Guided by density functional theory (DFT) and molecular dynamics (MD) simulations we found a successful route for a sustainable production of 3D metallic carbon materials that are synthesized from pristine 2D graphene flakes with hydrolyzed edges. The edge hydrolysis lead to strong geometrical anisotropy and self-organization in solution before processing. After processing we obtain a 3D carbon structure where 2D graphene flakes are crosslinked by carbon chains with aromatic groups at very mild annealing temperatures (similar to 150 degrees C), eliminating the constraints for achieving the in-situ preparation of conductive carbon structures. These 3D carbon structures preserve microscopic order but are macroscopically disordered, presenting physical properties of anisotropic metallic carbon with large Young modulus (E approximate to 20 GPa), and room temperature thermal (k approximate to 180 W/mK) and electrical (sigma approximate to 300 kS/m) conductivities comparable to ordinary metals. - FNClarivate Analytics Web of Science
- VR1.0
- PTJ
- AUDonato, KZ
Koon, GKW
Lee, SJ
Carvalho, A
Li Tan, H
Costa, MCF
Tolasz, J
Ecorchard, P
Michalowski, PP
Donato, RK
Neto, AHC
- AFKatarzyna Z Donato
Gavin K W Koon
Sarah J Lee
Alexandra Carvalho
Hui Li Tan
Mariana C F Costa
Jakub Tolasz
Petra Ecorchard
Pawel P Michalowski
Ricardo K Donato
Castro A H Neto
- TIDisordered metallic carbon materials from graphene edge chemistry
- SOMATERIALS TODAY
- LAEnglish
- DTArticle
- DEGraphene; 2D Materials; Edge Hydrolysis; Graphene Oxide; Processability; Conductivity
- IDOXIDE; FUNCTIONALIZATION; CHALLENGES; WATER; OXIDATION
- ABThe creation of three dimensional (3D) structures out of two-dimensional (2D) materials while retaining their extraordinary mechanical and transport properties after processing is one of the current great challenges in materials sciences (Ruoff, 2008; Kong et al., 2019; Lin et al., 2019). Guided by density functional theory (DFT) and molecular dynamics (MD) simulations we found a successful route for a sustainable production of 3D metallic carbon materials that are synthesized from pristine 2D graphene flakes with hydrolyzed edges. The edge hydrolysis lead to strong geometrical anisotropy and self-organization in solution before processing. After processing we obtain a 3D carbon structure where 2D graphene flakes are crosslinked by carbon chains with aromatic groups at very mild annealing temperatures (similar to 150 degrees C), eliminating the constraints for achieving the in-situ preparation of conductive carbon structures. These 3D carbon structures preserve microscopic order but are macroscopically disordered, presenting physical properties of anisotropic metallic carbon with large Young modulus (E approximate to 20 GPa), and room temperature thermal (k approximate to 180 W/mK) and electrical (sigma approximate to 300 kS/m) conductivities comparable to ordinary metals.
- C3National University of Singapore; National University of Singapore; National University of Singapore; Czech Academy of Sciences; Institute of Inorganic Chemistry of the Czech Academy of Sciences
- RPDonato, RK (corresponding author), Natl Univ Singapore, Ctr Adv 2D Mat, Singapore 117546, Singapore
- FXThis research, including the computational calculations, was carried out at the Centre for Advanced 2D Materials (CA2DM), funded by the National Research Foundation, Prime Minister's Office, Singapore, under its Medium-Sized Centre Programme, and by the Singapore Ministry of Education under its Research Centre of Excellence award to the Institute for Functional Intelligent Materials, National University of Singapore (I-FIM, project No. EDUNC-33-18-279-V12). The National Supercomputing Centre, Singapore (NSCC) is acknowledged for providing computational resources. P.E. and J.T. acknowledge the assistance provided by the Research Infrastructure NanoEnviCz, supported by the Ministry of Education, Youth and Sports of the Czech Republic under Project No. LM2018124.
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- TC0
- Z90
- U14
- U24
- PUELSEVIER SCI LTD
- PILondon
- PA125 London Wall, London, ENGLAND
- SN1369-7021
- J9MATER TODAY
- JIMater. Today
- PDOCT
- PY2024
- VL79
- BP49
- EP59
- DI10.1016/j.mattod.2024.07.011
- PG11
- WCMaterials Science, Multidisciplinary
- SCMaterials Science
- GAG4K2B
- UTWOS:001316339100001
- ER
- EF
|
Carvalho, Alexandra; Nair, Vivek; Echeverrigaray, Sergio G; Neto, Antonio Castro H High Capacity NbS2-Based Anodes for Li-Ion Batteries ACS OMEGA, 9 (31), pp. 33912-33918, 2024, DOI: 10.1021/acsomega.4c04118. Abstract | BibTeX | Endnote @article{ISI:001276227300001,
title = {High Capacity NbS_{2}-Based Anodes for Li-Ion Batteries},
author = {Alexandra Carvalho and Vivek Nair and Sergio G Echeverrigaray and Antonio Castro H Neto},
doi = {10.1021/acsomega.4c04118},
times_cited = {0},
issn = {2470-1343},
year = {2024},
date = {2024-07-24},
journal = {ACS OMEGA},
volume = {9},
number = {31},
pages = {33912-33918},
publisher = {AMER CHEMICAL SOC},
address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
abstract = {We have investigated the lithium capacity of the 2H phase of niobium sulfide (NbS2) using density functional theory calculations and experiments. Theoretically, this material is found to allow the intercalation of a double layer of Li in between each NbS2 layer when in equilibrium with metal Li. The resulting specific capacity (340.8 mAh/g for the pristine material, 681.6 mAh/g for oxidized material) can reach more than double the specific capacity of graphite anodes. The presence of various defects leads to an even higher capacity with a partially reversible conversion of the material, indicating that the performance of the anodes is robust with respect to the presence of defects. Experiments in battery prototypes with NbS2-based anodes find a first specific capacity of about 1,130 mAh/g, exceeding the theoretical predictions.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We have investigated the lithium capacity of the 2H phase of niobium sulfide (NbS2) using density functional theory calculations and experiments. Theoretically, this material is found to allow the intercalation of a double layer of Li in between each NbS2 layer when in equilibrium with metal Li. The resulting specific capacity (340.8 mAh/g for the pristine material, 681.6 mAh/g for oxidized material) can reach more than double the specific capacity of graphite anodes. The presence of various defects leads to an even higher capacity with a partially reversible conversion of the material, indicating that the performance of the anodes is robust with respect to the presence of defects. Experiments in battery prototypes with NbS2-based anodes find a first specific capacity of about 1,130 mAh/g, exceeding the theoretical predictions. - FNClarivate Analytics Web of Science
- VR1.0
- PTJ
- AUCarvalho, A
Nair, V
Echeverrigaray, SG
Neto, AHC
- AFAlexandra Carvalho
Vivek Nair
Sergio G Echeverrigaray
Antonio Castro H Neto
- TIHigh Capacity NbS2-Based Anodes for Li-Ion Batteries
- SOACS OMEGA
- LAEnglish
- DTArticle
- IDLITHIUM; INTERCALATION; SIMULATIONS
- ABWe have investigated the lithium capacity of the 2H phase of niobium sulfide (NbS2) using density functional theory calculations and experiments. Theoretically, this material is found to allow the intercalation of a double layer of Li in between each NbS2 layer when in equilibrium with metal Li. The resulting specific capacity (340.8 mAh/g for the pristine material, 681.6 mAh/g for oxidized material) can reach more than double the specific capacity of graphite anodes. The presence of various defects leads to an even higher capacity with a partially reversible conversion of the material, indicating that the performance of the anodes is robust with respect to the presence of defects. Experiments in battery prototypes with NbS2-based anodes find a first specific capacity of about 1,130 mAh/g, exceeding the theoretical predictions.
- C1[Carvalho, Alexandra] Natl Univ Singapore, Inst Funct Intelligent Mat, Singapore 117544, Singapore.
[Nair, Vivek] Hyundai Motor Innovat Ctr, CRADLE Singapore, Singapore 649674, Singapore. [Echeverrigaray, Sergio G.; Neto, Antonio H. Castro] Natl Univ Singapore, Ctr Adv 2D Mat, Singapore 117546, Singapore. [Neto, Antonio H. Castro] Natl Univ Singapore, Dept Mat Sci & Engn, Singapore 117575, Singapore. [Neto, Antonio H. Castro] Natl Univ Singapore, Inst Funct Intelligent Mat, Singapore 117544, Singapore - C3National University of Singapore; Institute for Functional Intelligent Materials (I-FIM); National University of Singapore; National University of Singapore; National University of Singapore; Institute for Functional Intelligent Materials (I-FIM)
- RPCarvalho, A (corresponding author), Natl Univ Singapore, Inst Funct Intelligent Mat, Singapore 117544, Singapore; Echeverrigaray, SG (corresponding author), Natl Univ Singapore, Ctr Adv 2D Mat, Singapore 117546, Singapore
- FUMinistry of Education, Singapore [EDUNC-33-18-279-V12]; National Research Foundation, Prime Ministers Office, Singapore; Singapore National Supercomputing Centre (NSCC)
- FXThis research project is supported by the Ministry of Education, Singapore, under its Research Centre of Excellence award to the Institute for Functional Intelligent Materials, National University of Singapore (I-FIM, project No. EDUNC-33-18-279-V12). This work used computational resources of the Centre of Advanced 2D Materials (CA2DM), funded by the National Research Foundation, Prime Ministers Office, Singapore; and the Singapore National Supercomputing Centre (NSCC). We thank the financial support and contributions from Companhia Brasileira de Metalurgia e Mineracao (CBMM), which made this study possible. Additionally, we appreciate the collaborative environment provided by CBMM, which significantly enhanced the quality and impact of our research.
- NR40
- TC0
- Z90
- U16
- U26
- PUAMER CHEMICAL SOC
- PIWASHINGTON
- PA1155 16TH ST, NW, WASHINGTON, DC 20036 USA
- SN2470-1343
- J9ACS OMEGA
- JIACS Omega
- PDJUL 24
- PY2024
- VL9
- BP33912
- EP33918
- DI10.1021/acsomega.4c04118
- PG7
- WCChemistry, Multidisciplinary
- SCChemistry
- GAA8K3W
- UTWOS:001276227300001
- ER
- EF
|
Koon, Gavin K W; Donato, Katarzyna Z; Carvalho, Alexandra; de Bugallo, Andres Luna; Strupiechonski, Elodie; Donato, Ricardo K; Neto, Castro A H Colossal conductivity anisotropy in 3D metallic carbon films CARBON, 228 , 2024, DOI: 10.1016/j.carbon.2024.119316. Abstract | BibTeX | Endnote @article{ISI:001253185900001,
title = {Colossal conductivity anisotropy in 3D metallic carbon films},
author = {Gavin K W Koon and Katarzyna Z Donato and Alexandra Carvalho and Andres Luna de Bugallo and Elodie Strupiechonski and Ricardo K Donato and Castro A H Neto},
doi = {10.1016/j.carbon.2024.119316},
times_cited = {1},
issn = {0008-6223},
year = {2024},
date = {2024-06-12},
journal = {CARBON},
volume = {228},
publisher = {PERGAMON-ELSEVIER SCIENCE LTD},
address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND},
abstract = {Harnessing the phenomena of quantum coherence and destructive interference, we have successfully engineered and synthesized a three-dimensional (3D) graphene-based film exhibiting remarkable properties, including metallic thermal conductivity (kappa approximate to 150 Wm-1K-1) and electrical conductivity (sigma approximate to 320 kSm-1) at room temperature. Notably, these films demonstrate colossal transport anisotropies, reaching approximately 103 for thermal and 105 for electrical conductivity. This places them among the conducting materials with the highest anisotropies known to date, surpassing even the performance of one-dimensional (1D) carbon nanotubes and two-dimensional (2D) materials like h-BN and MoS2. These films are synthesized by self-assembly and crosslinking of edge-hydrolyzed graphene flakes. The electron transport between flakes is phonon mediated and at low temperatures the films present quantum critical behavior of a metal to Anderson insulator transition. We measure the electron transport properties in a Hall bar geometry and extract the critical exponents as a function of the sample mobility.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Harnessing the phenomena of quantum coherence and destructive interference, we have successfully engineered and synthesized a three-dimensional (3D) graphene-based film exhibiting remarkable properties, including metallic thermal conductivity (kappa approximate to 150 Wm-1K-1) and electrical conductivity (sigma approximate to 320 kSm-1) at room temperature. Notably, these films demonstrate colossal transport anisotropies, reaching approximately 103 for thermal and 105 for electrical conductivity. This places them among the conducting materials with the highest anisotropies known to date, surpassing even the performance of one-dimensional (1D) carbon nanotubes and two-dimensional (2D) materials like h-BN and MoS2. These films are synthesized by self-assembly and crosslinking of edge-hydrolyzed graphene flakes. The electron transport between flakes is phonon mediated and at low temperatures the films present quantum critical behavior of a metal to Anderson insulator transition. We measure the electron transport properties in a Hall bar geometry and extract the critical exponents as a function of the sample mobility. - FNClarivate Analytics Web of Science
- VR1.0
- PTJ
- AUKoon, GKW
Donato, KZ
Carvalho, A
Bugallo, AD
Strupiechonski, E
Donato, RK
Neto, AHC
- AFGavin K W Koon
Katarzyna Z Donato
Alexandra Carvalho
Andres Luna de Bugallo
Elodie Strupiechonski
Ricardo K Donato
Castro A H Neto
- TIColossal conductivity anisotropy in 3D metallic carbon films
- SOCARBON
- LAEnglish
- DTArticle
- DECarbon; Anisotropy; Edge-chemistry; Processability; Conductivity; Thin Film
- IDGRAPHENE OXIDE; INSULATOR-TRANSITION; TEMPERATURE; LOCALIZATION; GRAPHITE; SYSTEMS; FIELD
- ABHarnessing the phenomena of quantum coherence and destructive interference, we have successfully engineered and synthesized a three-dimensional (3D) graphene-based film exhibiting remarkable properties, including metallic thermal conductivity (kappa approximate to 150 Wm-1K-1) and electrical conductivity (sigma approximate to 320 kSm-1) at room temperature. Notably, these films demonstrate colossal transport anisotropies, reaching approximately 103 for thermal and 105 for electrical conductivity. This places them among the conducting materials with the highest anisotropies known to date, surpassing even the performance of one-dimensional (1D) carbon nanotubes and two-dimensional (2D) materials like h-BN and MoS2. These films are synthesized by self-assembly and crosslinking of edge-hydrolyzed graphene flakes. The electron transport between flakes is phonon mediated and at low temperatures the films present quantum critical behavior of a metal to Anderson insulator transition. We measure the electron transport properties in a Hall bar geometry and extract the critical exponents as a function of the sample mobility.
- C3National University of Singapore; National University of Singapore; National University of Singapore; CIDESI - Centro de Ingenieria y Desarrollo Industrial
- RPKoon, GKW (corresponding author), Natl Univ Singapore, Ctr Adv Mat 2D, Singapore 117546, Singapore
- FXThis research, including the computational calculations, was carried out at the Centre for Advanced 2D Materials (CA2DM) , funded by the National Research Foundation, Prime Minister's Office, Singapore, under its Medium -Sized Centre Programme, and by the Singapore Ministry of Education under its Research Centre of Excellence award to the Institute for Functional Intelligent Materials, National University of Singapore (I-FIM, project No. EDUNC-33-18-279-V12) . The National Supercomputing Centre, Singapore (NSCC) is acknowledged for providing computational resources. The authors are also thankful to TA Instruments Singapore for the use of their facilities to perform low-temperature DMA measurements and to B. Ozyilmaz's group for the use of a low -temperature transport measurement setup.
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- TC1
- Z91
- U14
- U24
- PUPERGAMON-ELSEVIER SCIENCE LTD
- PIOXFORD
- PATHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
- SN0008-6223
- J9CARBON
- JICarbon
- PDSEP
- PY2024
- VL228
- DI10.1016/j.carbon.2024.119316
- PG8
- WCChemistry, Physical; Materials Science, Multidisciplinary
- SCChemistry; Materials Science
- GAWE4S1
- UTWOS:001253185900001
- ER
- EF
|
Qiu, Zhizhan; Han, Yixuan; Noori, Keian; Chen, Zhaolong; Kashchenko, Mikhail; Lin, Li; Olsen, Thomas; Li, Jing; Fang, Hanyan; Lyu, Pin; Telychko, Mykola; Gu, Xingyu; Adam, Shaffique; Quek, Su Ying; Rodin, Aleksandr; Neto, Castro A H; Novoselov, Kostya S; Lu, Jiong Evidence for electron-hole crystals in a Mott insulator NATURE MATERIALS, 23 (8), 2024, DOI: 10.1038/s41563-024-01910-3. Abstract | BibTeX | Endnote @article{ISI:001237790900002,
title = {Evidence for electron-hole crystals in a Mott insulator},
author = {Zhizhan Qiu and Yixuan Han and Keian Noori and Zhaolong Chen and Mikhail Kashchenko and Li Lin and Thomas Olsen and Jing Li and Hanyan Fang and Pin Lyu and Mykola Telychko and Xingyu Gu and Shaffique Adam and Su Ying Quek and Aleksandr Rodin and Castro A H Neto and Kostya S Novoselov and Jiong Lu},
doi = {10.1038/s41563-024-01910-3},
times_cited = {1},
issn = {1476-1122},
year = {2024},
date = {2024-06-03},
journal = {NATURE MATERIALS},
volume = {23},
number = {8},
publisher = {NATURE PORTFOLIO},
address = {HEIDELBERGER PLATZ 3, BERLIN, 14197, GERMANY},
abstract = {The coexistence of correlated electron and hole crystals enables the realization of quantum excitonic states, capable of hosting counterflow superfluidity and topological orders with long-range quantum entanglement. Here we report evidence for imbalanced electron-hole crystals in a doped Mott insulator, namely, alpha-RuCl3, through gate-tunable non-invasive van der Waals doping from graphene. Real-space imaging via scanning tunnelling microscopy reveals two distinct charge orderings at the lower and upper Hubbard band energies, whose origin is attributed to the correlation-driven honeycomb hole crystal composed of hole-rich Ru sites and rotational-symmetry-breaking paired electron crystal composed of electron-rich Ru-Ru bonds, respectively. Moreover, a gate-induced transition of electron-hole crystals is directly visualized, further corroborating their nature as correlation-driven charge crystals. The realization and atom-resolved visualization of imbalanced electron-hole crystals in a doped Mott insulator opens new doors in the search for correlated bosonic states within strongly correlated materials.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The coexistence of correlated electron and hole crystals enables the realization of quantum excitonic states, capable of hosting counterflow superfluidity and topological orders with long-range quantum entanglement. Here we report evidence for imbalanced electron-hole crystals in a doped Mott insulator, namely, alpha-RuCl3, through gate-tunable non-invasive van der Waals doping from graphene. Real-space imaging via scanning tunnelling microscopy reveals two distinct charge orderings at the lower and upper Hubbard band energies, whose origin is attributed to the correlation-driven honeycomb hole crystal composed of hole-rich Ru sites and rotational-symmetry-breaking paired electron crystal composed of electron-rich Ru-Ru bonds, respectively. Moreover, a gate-induced transition of electron-hole crystals is directly visualized, further corroborating their nature as correlation-driven charge crystals. The realization and atom-resolved visualization of imbalanced electron-hole crystals in a doped Mott insulator opens new doors in the search for correlated bosonic states within strongly correlated materials. - FNClarivate Analytics Web of Science
- VR1.0
- PTJ
- AUQiu, ZZ
Han, YX
Noori, K
Chen, ZL
Kashchenko, M
Lin, L
Olsen, T
Li, J
Fang, HY
Lyu, P
Telychko, M
Gu, XY
Adam, S
Quek, SY
Rodin, A
Neto, AHC
Novoselov, KS
Lu, J
- AFZhizhan Qiu
Yixuan Han
Keian Noori
Zhaolong Chen
Mikhail Kashchenko
Li Lin
Thomas Olsen
Jing Li
Hanyan Fang
Pin Lyu
Mykola Telychko
Xingyu Gu
Shaffique Adam
Su Ying Quek
Aleksandr Rodin
Castro A H Neto
Kostya S Novoselov
Jiong Lu
- TIEvidence for electron-hole crystals in a Mott insulator
- SONATURE MATERIALS
- LAEnglish
- DTArticle
- IDWIGNER CRYSTAL
- ABThe coexistence of correlated electron and hole crystals enables the realization of quantum excitonic states, capable of hosting counterflow superfluidity and topological orders with long-range quantum entanglement. Here we report evidence for imbalanced electron-hole crystals in a doped Mott insulator, namely, alpha-RuCl3, through gate-tunable non-invasive van der Waals doping from graphene. Real-space imaging via scanning tunnelling microscopy reveals two distinct charge orderings at the lower and upper Hubbard band energies, whose origin is attributed to the correlation-driven honeycomb hole crystal composed of hole-rich Ru sites and rotational-symmetry-breaking paired electron crystal composed of electron-rich Ru-Ru bonds, respectively. Moreover, a gate-induced transition of electron-hole crystals is directly visualized, further corroborating their nature as correlation-driven charge crystals. The realization and atom-resolved visualization of imbalanced electron-hole crystals in a doped Mott insulator opens new doors in the search for correlated bosonic states within strongly correlated materials.
- C1[Qiu, Zhizhan; Noori, Keian; Chen, Zhaolong; Lin, Li; Neto, A. H. Castro; Novoselov, Kostya S.; Lu, Jiong] Natl Univ Singapore, Inst Funct Intelligent Mat, Singapore, Singapore.
[Han, Yixuan; Fang, Hanyan; Lyu, Pin; Telychko, Mykola; Lu, Jiong] Natl Univ Singapore, Dept Chem, Singapore, Singapore. [Noori, Keian; Gu, Xingyu; Adam, Shaffique; Quek, Su Ying; Rodin, Aleksandr; Neto, A. H. Castro; Lu, Jiong] Natl Univ Singapore, Ctr Adv Mat 2D CA2DM, Singapore, Singapore. [Chen, Zhaolong] Peking Univ, Shenzhen Grad Sch, Sch Adv Mat, Shenzhen, Peoples R China. [Kashchenko, Mikhail] Brain & Consciousness Res Ctr, Programmable Funct Mat Lab, Moscow, Russia. [Kashchenko, Mikhail] Moscow Inst Phys & Technol, Ctr Photon & Mat 2D, Dolgoprudnyi 141700, Russia. [Lin, Li] Peking Univ, Sch Mat Sci & Engn, Beijing, Peoples R China. [Olsen, Thomas] Tech Univ Denmark, Dept Phys, CAMD, Lyngby, Denmark. [Li, Jing] Beihang Univ, Sch Chem, Beijing, Peoples R China. [Gu, Xingyu; Adam, Shaffique; Quek, Su Ying] Natl Univ Singapore, Dept Phys, Singapore, Singapore. [Adam, Shaffique; Rodin, Aleksandr] Yale NUS Coll, Singapore, Singapore. [Adam, Shaffique; Quek, Su Ying; Neto, A. H. Castro; Novoselov, Kostya S.] Natl Univ Singapore, Dept Mat Sci & Engn, Singapore, Singapore. [Quek, Su Ying] Natl Univ Singapore, NUS Grad Sch, Integrat Sci & Engn Programme, Singapore, Singapore - C3Institute for Functional Intelligent Materials (I-FIM); National University of Singapore; National University of Singapore; National University of Singapore; Peking University; Moscow Institute of Physics & Technology; Peking University; Technical University of Denmark; Beihang University; National University of Singapore; Yale NUS College; National University of Singapore; National University of Singapore
- RPNovoselov, KS (corresponding author), Natl Univ Singapore, Inst Funct Intelligent Mat, Singapore, Singapore; Lu, J (corresponding author), Natl Univ Singapore, Dept Chem, Singapore, Singapore; Lu, J (corresponding author), Natl Univ Singapore, Ctr Adv Mat 2D CA2DM, Singapore, Singapore; Novoselov, KS (corresponding author), Natl Univ Singapore, Dept Mat Sci & Engn, Singapore, Singapore
- FUMinistry of Education - Singapore (MOE) [MOE-T2EP50121-0008, MOE-T2EP10221-0005, MOE-T2EP10123-0004]; Ministry of Education [M21K2c0113]; Agency for Science, Technology and Research (A*STAR) under its AME IRG Grant [EDUNC-33-18-279-V12]; Ministry of Education, Singapore (Research Centre of Excellence award) [RSRPR190000]; Royal Society, UK [21-79-20225]; Russian Science Foundation
- FXJ. Lu acknowledges support from Ministry of Education grants (MOE-T2EP50121-0008, MOE-T2EP10221-0005, MOE-T2EP10123-0004) and Agency for Science, Technology and Research (A*STAR) under its AME IRG Grant (M21K2c0113). K.S.N. acknowledges support from the Ministry of Education, Singapore (Research Centre of Excellence award to the Institute for Functional Intelligent Materials (I-FIM) project no. EDUNC-33-18-279-V12), and the Royal Society, UK (grant no. RSRPR190000). M.K. acknowledges support from the Russian Science Foundation (grant no. 21-79-20225) and Vladimir Potanin (through Brain and Consciousness Research Center).
- NR61
- TC1
- Z91
- U127
- U227
- PUNATURE PORTFOLIO
- PIBERLIN
- PAHEIDELBERGER PLATZ 3, BERLIN, 14197, GERMANY
- SN1476-1122
- J9NAT MATER
- JINat. Mater.
- PDAUG
- PY2024
- VL23
- DI10.1038/s41563-024-01910-3
- PG11
- WCChemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter
- SCChemistry; Materials Science; Physics
- GAA5L1S
- UTWOS:001237790900002
- ER
- EF
|
Negi, Suchit; Carvalho, Alexandra; Neto, Castro A H Theoretical study of defect-mediated ionic transport in Li, Na, and K β and β" aluminas PHYSICAL REVIEW B, 109 (13), 2024, DOI: 10.1103/PhysRevB.109.134105. Abstract | BibTeX | Endnote @article{ISI:001229669600001,
title = {Theoretical study of defect-mediated ionic transport in Li, Na, and K β and β" aluminas},
author = {Suchit Negi and Alexandra Carvalho and Castro A H Neto},
doi = {10.1103/PhysRevB.109.134105},
times_cited = {1},
issn = {2469-9950},
year = {2024},
date = {2024-04-11},
journal = {PHYSICAL REVIEW B},
volume = {109},
number = {13},
publisher = {AMER PHYSICAL SOC},
address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
abstract = {Alkali-metal beta/beta '' aluminas are among the fastest ionic conductors, yet little is understood about the role of defects in the ion transport mechanism. Here, we use density functional theory (DFT) to investigate the crystal structures of the beta and beta '' phases and their vacancy and interstitial defects. We find that charge transport is likely to be dominated by alkali-metal interstitials in beta aluminas and by vacancies in beta '' aluminas. Lower bounds for the activation energy for diffusion are found by determining the minimum-energy paths for defect migration. The resulting migration barriers are lower than the experimental activation energies for conduction in Na beta and beta '' aluminas, suggesting a latent potential for optimization. The lowest activation energy of about 20 meV is predicted for correlated vacancy migration in K beta '' alumina.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Alkali-metal beta/beta '' aluminas are among the fastest ionic conductors, yet little is understood about the role of defects in the ion transport mechanism. Here, we use density functional theory (DFT) to investigate the crystal structures of the beta and beta '' phases and their vacancy and interstitial defects. We find that charge transport is likely to be dominated by alkali-metal interstitials in beta aluminas and by vacancies in beta '' aluminas. Lower bounds for the activation energy for diffusion are found by determining the minimum-energy paths for defect migration. The resulting migration barriers are lower than the experimental activation energies for conduction in Na beta and beta '' aluminas, suggesting a latent potential for optimization. The lowest activation energy of about 20 meV is predicted for correlated vacancy migration in K beta '' alumina. - FNClarivate Analytics Web of Science
- VR1.0
- PTJ
- AUNegi, S
Carvalho, A
Neto, AHC
- AFSuchit Negi
Alexandra Carvalho
Castro A H Neto
- TITheoretical study of defect-mediated ionic transport in Li, Na, and K β and β" aluminas
- SOPHYSICAL REVIEW B
- LAEnglish
- DTArticle
- IDSODIUM-BETA; SUPERIONIC PROPERTIES; CRYSTAL-STRUCTURE; RAMAN-SCATTERING; SINGLE-CRYSTAL; POINT-DEFECTS; HOST LATTICES; LITHIUM; CONDUCTIVITY; POTASSIUM
- ABAlkali-metal beta/beta '' aluminas are among the fastest ionic conductors, yet little is understood about the role of defects in the ion transport mechanism. Here, we use density functional theory (DFT) to investigate the crystal structures of the beta and beta '' phases and their vacancy and interstitial defects. We find that charge transport is likely to be dominated by alkali-metal interstitials in beta aluminas and by vacancies in beta '' aluminas. Lower bounds for the activation energy for diffusion are found by determining the minimum-energy paths for defect migration. The resulting migration barriers are lower than the experimental activation energies for conduction in Na beta and beta '' aluminas, suggesting a latent potential for optimization. The lowest activation energy of about 20 meV is predicted for correlated vacancy migration in K beta '' alumina.
- C3National University of Singapore; Institute for Functional Intelligent Materials (I-FIM); National University of Singapore; National University of Singapore
- RPCarvalho, A (corresponding author), Natl Univ Singapore, Ctr Adv 2D Mat, Singapore 117546, Singapore; Carvalho, A (corresponding author), Natl Univ Singapore, Inst Funct Intelligent Mat, Singapore 117544, Singapore
- FXThis research project is supported by the Ministry of Education, Singapore, under its Research Centre of Excellence award to the Institute for Functional Intelligent Materials, National University of Singapore (I-FIM, project No. EDUNC-33-18-279-V12) . This work used computational re sources of the supercomputer Fugaku provided by RIKEN (Project ID: hp230186) ; the Centre of Advanced 2D Materials (CA2DM) , funded by the National Research Foundation, Prime Ministers Office, Singapore; and the Singapore National Supercomputing Centre (NSCC) .
- NR76
- TC1
- Z91
- U17
- U27
- PUAMER PHYSICAL SOC
- PICOLLEGE PK
- PAONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
- SN2469-9950
- J9PHYS REV B
- JIPhys. Rev. B
- PDAPR 11
- PY2024
- VL109
- DI10.1103/PhysRevB.109.134105
- PG13
- WCMaterials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter
- SCMaterials Science; Physics
- UTWOS:001229669600001
- ER
- EF
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