Related papers: Lithium transport through Lithium-ion battery cath…
Wadsley--Roth crystallographic shear phases form a family of compounds that have attracted attention due to their excellent performance as lithium-ion battery electrodes. The complex crystallographic structure of these materials poses a…
Investigating Li$^+$ transport within the amorphous lithium phosphorous oxynitride (LiPON) framework, especially across a Li||LiPON interface, has proven challenging due to its amorphous nature and varying stoichiometry, necessitating large…
Alkali metal $\beta$/$\beta^{\prime\prime}$ 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…
Doped lithium lanthanum zirconium oxide (LLZO) is a promising class of solid electrolytes for lithium-ion batteries due to their good electrochemical stability and compatibility with Li metal anodes. Ionic diffusivity in these ceramics is…
Layered lithium intercalating transition metal (TM) oxides are promising cathode materials for Li-ion batteries. Here we scrutinize the recently developed strongly constrained and appropriately normed (SCAN) density functional method to…
Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…
Indium iodides, which adopt layered or molecular-crystal-like arrangements depending on composition, are expected to exhibit low lattice thermal conductivity because of their heavy constituent atoms and weak In-I bonding. In this work, we…
Employing two-dimensional (2D) materials as anodes for lithium-ion batteries (LIBs) is believed to be an effective approach to meet the growing demands of high-capacity next-generation LIBs. In this work, the first-principles density…
This article reviews the development of cathode materials for secondary lithium ion batteries since its inception with the introduction of lithium cobalt oxide in early 1980s. The time has passed and numerous cathode materials are designed…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
Two-dimensional semiconductors are structurally ideal channel materials for the ultimate atomic electronics after silicon era. A long-standing puzzle is the low carrier mobility ({\mu}) in them as compared with corresponding bulk…
Designing high potential cathodes for Na-ion batteries, which are comparable in performance to Li-ion cathodes, remains a challenging task. Through comprehensive density functional calculations, we disentangle the relationship between the…
In this work, the electrical properties of Al2O3 films deposited by reactive ion sputtering were investigated by means of morphological, chemical and electrical characterizations. This insulating layer suffers of an electron trapping that…
Crystal structures play a vital role in determining materials properties. In Li-ion cathodes, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining Li-ion diffusion kinetics. While a…
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30,000 Li-containing experimental structures…
Ultrahigh energy density batteries based on alpha-Li_xBN2 (1<x<3) positive electrode materials are predicted using density functional theory calculations. The utilization of the reversible LiBN2 + 2 Li+ + 2 e- -> Li3BN2 electrochemical cell…
Solid-state electrolytes for Li-ion batteries are attracting growing interest as they allow building safer batteries, also using lithium metal anodes. Here we studied a compound in the lithium superionic conductor (LISICON) family, i.e.…
Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…