Related papers: Variation in interface strength of Silicon with su…
The thermal transport across inorganic/organic interfaces attracts interest for both academic and industry due to its widely applications in flexible electronics etc. Here, the interfacial thermal conductance of inorganic/organic interfaces…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
The integration of high-k dielectrics with two-dimensional (2D) semiconductors is a critical step towards high-performance nanoelectronics, which however remains challenging due to high density of interface states and the damage to the…
Titanium carbide and nitride MXenes are two-dimensional inorganic materials that exhibit noteworthy physical and chemical properties. These materials are considered for a variety of technological applications, ranging from energy harvesting…
Silicon telluride (Si2Te3) is a two-dimensional material with a unique variable structure where the silicon atoms form Si-Si dimers to fill the "metal" sites between the Te layers. The Si-Si dimers have four possible orientations: three…
Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles…
The deposition of a thin oxide layer at metal/semiconductor interfaces has been previously reported as a means of reducing contact resistance in 2D electronics. Using X-ray photoelectron spectroscopy with in-situ Ti deposition, we fabricate…
We employed graphene as a patternable template to protect the intrinsic surface states of thin films of topological insulators (TIs) from environment. Here we find that the graphene provides high-quality interface so that the Shubnikov de…
Two-dimensional MXenes are promising solid lubricants, but the roles of compositional complexity and surface chemistry in governing interfacial friction remain unclear. Here, we systematically investigate the adhesion and friction behaviors…
The chemical bonding in the carbide core and the surface chemistry in a new group of transition-metal carbides Tin+1Cn-Tx (n=1,2) called MXenes have been investigated by surface-sensitive valence band X-ray photoelectron spectroscopy.…
In this study, we investigate the effect of mixed surface terminations (F, O, OH) on the properties of M$_{2}$C MXenes (M = Sc, Ti, V). We explore how different compositions and patterns of terminal groups affect the stability and…
Understanding degradation processes in lithium ion batteries is essential for improving long term performance and advancing sustainable energy technologies. Tin selenide (SnSe) has emerged as a promising anode material due to the high…
Performing an analysis within density functional theory, we develop insight into the structural and electronic properties of the oxide heterostructure LaAlO3/SrTiO3. Electrostatic surface effects are decomposed from the internal lattice…
Interface engineering is one of the promising strategies for the long-term stabilization of perovskite solar cells, preventing chemical decomposition induced by external agents and promoting fast charge transfer. Recently, MXenes-2D…
Two-dimensional transition metal carbides and nitrides (MXenes) are a perspective group of materials with a broad palette of applications. Surface terminations are a product of the MXene preparation, and post-processing can also lead to…
Interface engineering is an extremely useful tool for systematically investigating materials and the various ways materials interact with each other. We describe different interface engineering strategies designed to reveal the origin of…
Silicides are used extensively in nano- and microdevices due to their low electrical resistivity, low contact resistance to silicon, and their process compatibility. In this work, the thermal interface conductance of TiSi$_2$, CoSi$_2$,…
Interfaces are ubiquitous in Li-ion battery electrodes, occurring across compositional gradients, regions of multiphase intergrowths, and between electrodes and solid electrolyte interphases or protective coatings. However, the impact of…
The incorporation of ceramics into polymers, forming solid composite electrolytes (SCEs) leads to enhanced electrical performance of all-solid-state lithium metal batteries. This is because the dispersed ceramics particles increase the…
Heterostructures of 2D materials offer a fertile ground to study ion transport and charge storage. Here we employ ab initio molecular dynamics to examine the proton-transfer/diffusion and redox behavior in a water layer confined in the…