Related papers: Extended defects-enhanced oxygen diffusion in ThO2
Anatase TiO2 is an indirect band-gap material with large degree of sub-stoichiometry, selective excitation of its native defect reveals polychromatic emission in blue, green and red spectral regions due to self trapped excitons and…
Ion transport in solid-state devices is of great interest for current and future energy and information technologies. A superior enhancement of several orders of magnitude of the oxygen diffusivity has been recently reported for grain…
We have investigated the properties of the $\beta$-Ga$_2$O$_3$($\bar201$)/HfO$_2$/Cr/Au MOS (metal-oxide-semiconductor) system after annealing (450$^\circ$C) in different ambient conditions (forming gas, N$_2$ and O$_2$). Defect properties…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
With reduced degrees of freedom, structural defects are expected to play a greater role in two-dimensional materials in comparison to their bulk counterparts. In particular, mechanical strength, electronic properties, and chemical…
The influence of surface oxygen vacancies on the oxygen evolution reaction on bismuth vanadate is studied using hybrid density functional theory. Our findings reveal the thermodynamic instability of the neutral unionized defect (${\rm…
Future electronics require aggressive scaling of channel material thickness while maintaining device performance. Two-dimensional (2D) semiconductors are promising candidates, but despite over two decades of research, experimental…
Models predict that atomic carbon occurs at the surface and in the process of the formation of molecular clouds, making its fine structure transitions a diagnostic of cloud formation. We study the distribution of atomic carbon in a small…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
Tungsten trioxide (WO$_3$) is a paradigmatic electrochromic material, whose peculiar optical properties in the presence of oxygen vacancies or intercalated alkali atoms have been observed and investigated for a long time. In this paper we…
Point defects affect material properties by altering electronic states and modifying local bonding environments. However, high-throughput first-principles simulations of point defects are costly due to large simulation cells and complex…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
Excitons dominate the optoelectronic response of many materials. Depending on the time scale and host material, excitons can exhibit free diffusion, phonon-limited diffusion, or polaronic diffusion, and exciton transport often limits the…
MoS2 is one of the most investigated and promising transition-metal dichalcogenides. Its popularity stems from the interesting properties of the monolayer phase, which can serve as the fundamental block for numerous applications. In this…
Diffusion of particles through an heterogenous obstacle line is modeled as a two-dimensional diffusion problem with a one--directional nonlinear convective drift and is examined using two-scale asymptotic analysis. At the scale where the…
The success of isolating small flakes of atomically thin layers through mechanical exfoliation has triggered enormous research interest in graphene and other two-dimensional materials. For device applications, however, controlled large-area…
Tungsten trioxide is a versatile material with widespread applications ranging from electrochromic and optoelectronic devices to water splitting and catalysis of chemical reactions. For technological applications, thin films of WO3 are…
Surface diffusion on metal oxides is key in many areas of materials technology, yet it has been scarcely explored at the atomic scale. This work provides phenomenological insights from scanning tunneling microscopy on the link between…
Uncovering microstructure evolution mechanisms that accompany the long-term operation of solid oxide fuel cells is a fundamental challenge in designing a more durable energy system for the future. To date, the study of fuel cell stack…
The understanding of water transport in graphene oxide (GO) membranes stands out as a major theoretical problem in graphene research. Notwithstanding the intense efforts devoted to the subject in the recent years, a consolidated picture of…