相关论文: Ab initio Study on Lithium Anode Interface Instabi…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
Mono- and bi-alkali antimonides, X$_2$YSb (X and Y from Group I), are promising for next-generation electron emitters due to their capability of producing high-quality electron beams. However, these materials are not yet well understood, in…
Oxide growth with semiconductor-like accuracy has led to atomically precise thin films and interfaces that exhibit a plethora of phases and functionalities not found in the oxide bulk material. This yielded spectacular discoveries such as…
A microscopic configuration-interaction (CI) methodology is introduced to enable bottom-up Schroedinger-equation emulation of unconventional superconductivity in ultracold optical traps. We illustrate the method by exploring the properties…
Electrides as a unique class of emerging materials exhibit fascinating properties and hold important significance for understanding the matter under extreme conditions, which is characterized by valence electrons localized into the…
Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van…
The conductance confined at the interface of complex oxide heterostructures provides new opportunities to explore nanoelectronic as well as nanoionic devices. Herein we show that metallic interfaces can be realized in SrTiO3-based…
Passivating lithium ion battery electrode surfaces to prevent electrolyte decomposition is critical for battery operations. Recent work on conformal atomic layer deposition (ALD) coating of anodes and cathodes has shown significant…
Heterostructures and superlattices consisting of a prototype Mott insulator, GdTiO3, and the band insulator SrTiO3 are grown by molecular beam epitaxy and show intrinsic electronic reconstruction, approximately 1/2 electron per surface unit…
The electrolytes used in Lithium Ion Batteries (LIBs) such as LiBF4, LiPF6 etc. are Li-salts of some complex anions, BF4-, PF6- etc. The investigation shows that the vertical detachment energy (VDE) of these anions exceeds to that of…
One of the main challenges for perovskite solar cells (PSC) is their stability, due to environment-induced perovskite decomposition. The resulting decomposition compounds are mobile and may, therefore, react with charge carrier extraction…
In this work the mechanism of Li insertion/intercalation in the anode materials InSb and Cu$_2$Sb is investigated by means of the first principles total energy calculations. The total charge densities for the lithiated products of the two…
In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…
Superior stability and safety are key promises attributed to all-solid-state batteries (ASSBs) containing solid-state electrolyte (SSE) compared to their conventional counterparts utilizing liquid electrolyte. To unleash the full potential…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
Next-generation high-energy-density batteries require ideally stable metal anodes, for which smooth metal deposits during battery recharging are considered a sign of interfacial stability that can ensure high efficiency and long cycle life.…
For being used as an electrolyte in All Solid State Batteries (ASSB), a solid electrolyte must possess ionic conductivity comparable to that of conventional liquid electrolytes. To achieve this conductivity range, the series…
Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…
We discover presence of chemical inductive effects in phase separating ion intercalation energy storage materials, specifically in lithium iron phosphate (LFP) and also lithium titanate oxide (LTO). These materials features fast…