相关论文: Electron transport properties of heterogeneous int…
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…
The development of solid-state batteries (SSBs) is hindered by degradation at solid-solid interfaces due to void formation and contact loss, resulting in increased impedance. Here, we systematically investigate the roles of real and…
In this paper, we use a fluid model to simulate the excitation of a hydrogen radio-frequency discharge, and employ tailored voltage waveforms to assess the effect of charged species transport properties. Results of the fluid simulation are…
Electropolymerization plays a critical role in the electrochemical systems. In this chapter, we address such role within the context of interplay between kinetics and energetics. The trains of chin radical reactions leads to the formation…
We review the description and modeling of transport phenomena among the electron systems coupled via scalar or vector photons. It consists of three parts. The first part is about scalar photons, i.e., Coulomb interactions. The second part…
The penetration of dendrites in ceramic lithium conductors severely constrains the development of solid-state batteries (SSBs) while its nanoscopic origin remain unelucidated. We develop an in-situ nanoscale electrochemical characterization…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
Lithium metal batteries (LMBs), when coupled with a localized high-concentration electrolyte and a high-voltage nickel-rich cathode, offer a solution to the increasing demand for high energy density and long cycle life. However, the…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
The counterpropagating edge states of a two-dimensional topological insulator (TI) carry electrons of opposite spins. We investigate the transport properties of edge states in a two-dimensional TI which is contacted to ferromagnetic leads.…
Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility,…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Amorphous silicon is a highly promising anode material for next-generation lithium-ion batteries. Large volume changes of the silicon particle have a critical effect on the surrounding solid-electrolyte interphase (SEI) due to repeated…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
In this paper, SiO2 layers deposited on 4H-SiC and subjected to different post deposition annealing (PDA) in NO and N2O were studied to identify the key factors influencing the channel mobility and threshold voltage stability in 4H-SiC…
It is still a matter of controversy whether the relative difference in hole and electron transport in solution-processed organic semiconductors is either due to intrinsic properties linked to chemical and solid-state structure or to…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
Bismuth oxide iodide (BiOI) has been viewed as a suitable environmentally-friendly alternative to lead-halide perovskites for low-cost (opto-)electronic applications such as photodetectors, phototransistors and sensors. To enable its…
This paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries.…
Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…