Zobrazeno 1 - 10
of 38
pro vyhledávání: '"Jimmy-Xuan Shen"'
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-5 (2023)
Abstract To accelerate the development of ion conducting materials, we present a general graph-theoretic analysis framework for ion migration in any crystalline structure. The nodes of the graph represent metastable sites of the migrating ion and the
Externí odkaz:
https://doaj.org/article/ec1d14aba6844b0099677ece7b8471a0
Autor:
Jimmy-Xuan Shen, Jason M. Munro, Matthew K. Horton, Patrick Huck, Shyam Dwaraknath, Kristin A. Persson
Publikováno v:
Scientific Data, Vol 9, Iss 1, Pp 1-7 (2022)
Measurement(s) Electronic charge density Technology Type(s) Density-funtional theory
Externí odkaz:
https://doaj.org/article/f690e3e1fd274d5cb13b171409a82fa9
Publikováno v:
ACS applied materials & interfaces, vol 14, iss 39
Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries; however, their performance have been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A computational sc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c16b9b88ce88c491c090a9a9c03eb6de
https://escholarship.org/uc/item/8nr481q6
https://escholarship.org/uc/item/8nr481q6
Autor:
Justin Lin, Ram Seshadri, Molleigh B. Preefer, Jimmy-Xuan Shen, Rebecca C. Vincent, Fabian Seeler, Kristin A. Persson, Kerstin Schierle-Arndt
Publikováno v:
The Journal of Physical Chemistry C. 125:13123-13130
Author(s): Vincent, Rebecca C; Shen, Jimmy-Xuan; Preefer, Molleigh B; Lin, Justin; Seeler, Fabian; Schierle-Arndt, Kerstin; Persson, Kristin A; Seshadri, Ram
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::07b807f3ebf529026ef283c67e17b118
https://doi.org/10.1021/acs.jpcc.1c01406
https://doi.org/10.1021/acs.jpcc.1c01406
Publikováno v:
Nature Materials. 20:971-976
Defect-induced non-radiative losses are currently limiting the performance of hybrid perovskite devices. Experimental reports have indicated the existence of point defects that act as detrimental non-radiative recombination centres under iodine-poor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::404ae5091996622e0ec2af735ee162ef
https://doi.org/10.1038/s41563-021-00986-5
https://doi.org/10.1038/s41563-021-00986-5
Autor:
Kristin A. Persson, Molleigh B. Preefer, Fabian Seeler, Rebecca C. Vincent, Jimmy-Xuan Shen, Pratap Vishnoi, Ram Seshadri
Publikováno v:
ACS Applied Materials & Interfaces. 12:48662-48668
A Li-rich polyanionic compound based on V3+ with a previously unknown structure, Li5VF4(SO4)2, has been developed as a high-voltage cathode material for Li-ion batteries. The solvothermal preparati...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::66a7eff5ef949ccc2e49895413bcd1dd
https://doi.org/10.1021/acsami.0c14781
https://doi.org/10.1021/acsami.0c14781
Publikováno v:
npj Computational Materials, Vol 6, Iss 1, Pp 1-7 (2020)
npj Computational Materials, vol 6, iss 1
npj Computational Materials, vol 6, iss 1
Future lithium (Li) energy storage technologies, in particular solid-state configurations with a Li metal anode, opens up the possibility of using cathode materials that do not necessarily contain Li in its as-made state. To accelerate the discovery
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::328012834f71ea7317656d07fce100e9
http://link.springer.com/article/10.1038/s41524-020-00422-3
http://link.springer.com/article/10.1038/s41524-020-00422-3
Publikováno v:
Physical Chemistry Chemical Physics. 22:27600-27604
Calcium dodecahydro-closo-dodecaborate, CaB12H12, was calculated to have a percolating Ca migration path with low activation barrier (650 meV). The formation of Ca vacancies required for diffusion was calculated to be thermodynamically feasible by su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::739df037f3e6bdc2cfb9fae0086b8894
https://doi.org/10.1039/d0cp04500d
https://doi.org/10.1039/d0cp04500d
Publikováno v:
Journal of Materials Chemistry A. 8:12964-12967
Bismuth incorporation has been shown to significantly decrease the performance of perovskite solar cells, which has led to the common belief that BiPb is a strong nonradiative recombination center in hybrid perovskites. Using rigorous first-principle
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::215805cd1baaf822949b66f1446aac84
https://doi.org/10.1039/d0ta04968a
https://doi.org/10.1039/d0ta04968a
Publikováno v:
Physical Review Materials. 5
We study the thermodynamics of boron (B) incorporation into gallium nitride (GaN) using first-principles calculations. In the dilute limit, we have calculated the formation energies of different configurations of the B impurity in GaN and found that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27ca6160aa7de8004c19688b8cd32aef
https://doi.org/10.1103/physrevmaterials.5.l030401
https://doi.org/10.1103/physrevmaterials.5.l030401