Related papers: 3-D Ti/TiN Interface
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A =…
Heterostructures increasingly attracted attention over the past several years to enable various optoelectronic and photonic applications. In this work, atomically thin interfaces of Ir/Al2O3 heterostructures compatible with…
A two-dimensional layer of oxide reveals itself as a essential element to drive the photocatalytic activity in a nanostructured hybrid material, which combines high-quality epitaxial graphene and titanium dioxide nanoparticles. In…
We present a new formalism for understanding the optical properties of metasurfaces, optically thin composite diffractive devices. The proposed technique, Rigorous Diffraction Interface Theory (R-DIT), provides an analytical framework for…
Modern computing workloads demand energy-efficient, high-bandwidth interconnects, motivating photonic interposers as an alternative to electrical links. Here we demonstrate a compact 3D silicon nitride (SiN) photonic interposer prototype…
Heterostructures of topological insulator Bi$_2$Se$_3$ on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and…
In this work we show, by means of a density functional theory formalism, that the simple physical contact between hydrogen terminated boron nitride surfaces gives rise to a metallic interface with free carries of opposite sign at each…
We present here a fully first-principles method for predicting the atomic structure of interfaces. Our method is based on the {\it ab initio} random structure searching (AIRSS) approach, applied here to treat two dimensional defects. The…
The ability to follow Moore's Law has been the basis of the tremendous success of the semiconductor industry in the past decades. To date, the greatest challenge for device scaling is the required replacement of silicon dioxide-based gate…
We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism…
After decades of research, superconductivity was finally found in nickel-based analogs of superconducting cuprates, with infinite-layer (IL) structure. These results are so far restricted to thin films in the case of IL-nickelates.…
Chemical reactions and biological processes are often governed by the structure and transport dynamics of the interface between two liquid phases. Despite their importance, our microscopic understanding of liquid-liquid interfaces has been…
Understanding the emergent electronic structure in twisted atomically thin layers has led to the exciting field of twistronics. However, practical applications of such systems are challenging since the specific angular correlations between…
Low-dimensional Si-based semiconductors are unique materials that can both match well with the Si-based electronics and satisfy the demand of miniaturization in modern industry. Owing to the lack of such materials, many researchers put…
ODS steels based on yttrium oxide have been suggested as potential fusion reactor wall materials due to their observed radiation resistance properties. Presumably this radiation resistance can be related to the interaction of the particle…
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…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
Vertically stacked van der Waals heterostructures are a lucrative platform for exploring the rich electronic and optoelectronic phenomena in two-dimensional materials. Their performance will be strongly affected by impurities and defects at…
Metal-semiconductor interfaces play a central role in micro and nano-electronic devices as heat dissipation or temperature drop across these interfaces can significantly affect device performance. Prediction of accurate thermal boundary…