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The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…
In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…
Multilayer van der Waals (vdWs) heterostructures assembled by diverse atomically thin layers have demonstrated a wide range of fascinating phenomena and novel applications. Understanding the interlayer coupling and its correlation effect is…
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yield the desired functional properties. Here we show how…
We report a study on the relationship between structure and electron transport properties of nanoscale graphene/pentacene interfaces. We fabricated graphene/pentacene interfaces from 10-30 nm thick needle-like pentacene nanostructures down…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
The potential energy surface (PES) of interlayer interaction of twisted bilayer graphene with vacancies in one of the layers is investigated via density functional theory (DFT) calculations with van der Waals corrections. These calculations…
Absorption of Pt on the Ge(001) surface results in stable self-organized Pt nanowires, extending over some hundred nanometers. Based on band structure calculations within density functional theory and the generalized gradient approximation,…
We carry out molecular statics (MS) simulations to study the indentation process of Pt (111) surfaces using an indenter with the radius of 5-20 nm. The substrate and indenter surfaces are either bare or graphene-covered. Our simulations…
The influence of graphene on the assembly of intercalated material is studied using low-temperature scanning tunneling microscopy. Intercalation of Pt under monolayer graphene on Pt(111) induces a substrate reconstruction that is…
This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMC's) by means of density-functional theory calculations. Trend studies are conducted with respect to both period and group in the periodic…
We showed how a structural modification of graphene, which gives a carbon allotrope graphyne, can induce an energy gap at the K point of the Brillouin zone. Upon adsorption on metallic surfaces, the same mechanism is responsible for the…
The potential of graphene for hydrogen storage, coupled with the established role of Platinum as a catalyst for the hydrogen evolution reaction and the spillover effect, makes Pt-functionalized graphene a promising candidate for…
Graphene films grown by vapor deposition tend to be polycrystalline due to the nucleation and growth of islands with different in-plane orientations. Here, using low-energy electron microscopy, we find that micron-sized graphene islands on…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
A major task in particle physics is the measurement of rare signal processes. Even modest improvements in background rejection, at a fixed signal efficiency, can significantly enhance the measurement sensitivity. Building on prior research…
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and…
Adsorption energy is a reactivity descriptor that must be accurately predicted for effective machine learning (ML) application in catalyst screening. This process involves determining the lowest energy across various adsorption…
Surface reconstruction is a fundamental problem in 3D graphics. In this paper, we propose a learning-based approach for implicit surface reconstruction from raw point clouds without normals. Our method is inspired by Gauss Lemma in…
Understanding the nature of surface states and their exchange gaps in magnetic topological insulator MnBi$_2$Te$_4$ (MBT) thin films is crucial for achieving robust topological Chern and Axion insulating phases where the Quantum Anomalous…