Related papers: Fast Lithium Ion Diffusion in Brownmillerite $\mat…
Solid ionic conductors are essential components of batteries and fuel cells. In many cases, ionic conduction through crystalline materials with substitutional disorder can be modeled with atomic-scale lattice model percolation simulations.…
Using a nonperturbative classical model for ionic motion through one-dimensional (1D) solids, we explore how thermal lattice vibrations affect ionic transport properties. Based on analytic and numerical calculations, we find that the mean…
In order to replace the conventional liquid electrolytes by solid electrolytes, high room temperature ionic conductivity is required. To achieve such high ionic conductivity, the series Li7-3xGaxLa3Zr1.9Ge0.1O12 was prepared by solid-state…
New highly oxygen-active materials may enhance many energy-related technologies by enabling efficient oxygen-ion transport at lower temperatures, e.g., below 400 Celsius. Interstitial oxygen conductors have the potential to realize such…
Alkali metal anodes paired with solid ion conductors offer promising avenues for enhancing battery energy density and safety. To facilitate rapid ion transport crucial for fast charging and discharging, it is essential to understand point…
All-solid-state lithium-ion batteries have renewed interest in high-performance solid electrolytes. Li3PS4 (Li2S-P2S5) glasses are among the most studied due to their high ionic conductivity, traditionally ascribed to rotational motion of…
Ion diffusion is important in a variety of applications, yet fundamental understanding of the diffusive process in solids is still missing, especially considering the interaction of lattice vibrations (phonons) and the mobile species. In…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
Combining high-throughput first-principles calculations and experimental measurements, we have identified a novel family of fast lithium-ion chalcogenide conductors in Li$_2$BMQ$_4$ (2114, B = Ca, Sr and Ba; M = Si, Ge and Sn; Q = O, S and…
The diffusion of Li in electrode materials is key factor to charging/discharging rate capacity of Li-ion battery (LIB). Recently, two-dimensional phosphorene has been proposed as a very promising electrode material due to its ultrafast and…
Electrical conductivity of dry, slow cooled (AgPO$_3$)$_{1-x}$(AgI)$_x$ glasses is examined as a function of temperature, frequency and glass composition. From these data compositional trends in activation energy for conductivity E$_A$(x),…
In band-like semiconductors, charge carriers form a thermal energy distribution rapidly after optical excitation. In hybrid lead halide perovskites, the cooling of such thermal carrier distributions occurs on timescales of ~300 fs via…
Predicting practical rates of ion transport from atomistic descriptors enables the rational design of materials, devices, and processes, which is especially critical to developing low-carbon energy technologies such as rechargeable…
Highly conductive solid electrolytes are one key component for the development of safe and high-power all-solid-state batteries. Enormous progress has been achieved in the field of lithium solid electrolytes. Meanwhile, their ion…
The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different…
We show that the huge Seebeck coefficients observed recently for ionic conductors, arise from a ratchet effect where activated jumps between neighbor sites are rectified by a temperature gradient, thus driving mobile ions towards the cold.…
Design novel solid oxide electrolyte with enhanced ionic conductivity forms one of the Holy Grails in the field of materials science due to its great potential for wide range of energy applications. Conventional solid oxide electrolyte…
Recently, electrically conducting heterointerfaces between dissimilar band-insulators (such as lanthanum aluminate and strontium titanate) have attracted considerable research interest. Charge transport has been thoroughly explored and…