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Graphene is a very promising material for nanoelectronics applications due to its unique and remarkable electronic and thermal properties. However, when deposited on metallic electrodes the overall thermal conductivity is significantly…
Deterministic control over the periodic geometrical arrangement of the constituent atoms is the backbone of the material properties, that along with the interactions define the electronic and magnetic ground state. Following this notion, a…
Atomically thin graphite, known as graphene, has been a marvel in material science because of its exceptional properties, novel physics and promising applications. Atomically thin diamond, called diamane, has also attracted considerable…
We present a measurement of $\eta$ production from neutrino interactions on argon with the MicroBooNE detector. The modeling of resonant neutrino interactions on argon is a critical aspect of the neutrino oscillation physics program being…
Strain-engineered graphene has garnered much attention recently owing to the possibilities of creating substantial energy gaps enabled by pseudo-magnetic fields. While theoretical works proposed the possibility of creating large-area…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…
Non-planar aromatic molecules are interesting systems for organic electronics and optoelectronics applications due to their high stability and electronic properties. By using scanning tunneling microscopy and spectroscopy, we investigated…
Zn metal battery has been considered a promising alternative energy storage technology in renewable energy storage and grid storage. It is well-known that the surface orientation of a Zn metal anode is vital to the reversibility of a Zn…
Pinning single molecules at desired positions can provide opportunities to fabricate bottom-up designed molecular machines. Using the combined approach of scanning tunneling microscopy and density functional theory, we report on tip-induced…
Graphyne nanotubes (GNTs) are nanostructures obtained from rolled up graphyne sheets, in the same way carbon nanotubes (CNTs) are obtained from graphene ones. Graphynes are 2D carbon-allotropes composed of atoms in sp and sp2 hybridized…
We report the mechanically induced formation of a silicon-hydrogen covalent bond and its application in engineering nanoelectronic devices. We show that using the tip of a non-contact atomic force microscope (NC-AFM), a single hydrogen atom…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
We examine the adsorption of a single Ni atom on a monolayer of MgO on a Ag substrate using DFT and DFT+U computational approaches. We find that the electronic and magnetic properties vary considerably across the three binding sites of the…
Tetra-Penta-Deca-Hexa-graphene (TPDH) is a new 2D carbon allotrope with attractive electronic and mechanical properties. It is composed of tetragonal, pentagonal, and hexagonal carbon rings. When TPDH-graphene is sliced into…
We explore possible ways to manipulate the intrinsic edge magnetism in hexagonal graphene nanoflake with zigzag edges, using density functional theory supplemented with on-site Coulomb interaction. The effect of carrier doping, chemical…
Artificial nanostructures, fabricated by placing building blocks such as atoms or molecules in well-defined positions, are a powerful platform in which quantum effects can be studied and exploited on the atomic scale. Here, we report a…
On-surface synthesis enables the fabrication of graphene nanoribbons (GNRs) with atomic precision, allowing their electronic, optical, and magnetic properties to be tuned by engineering edge structure and width. Progress on the synthesis of…
We report an atomically-precise integration of individual nitrogen (N) dopant as an in-plane artificial nucleus in a graphene device by atomic implantation to probe its gate-tunable quantum states and correlation effects. The N dopant…
Graphene is attracting vast interest due to its superior electronic and mechanical properties. However, structure and electronic properties of its edge are often neglected, although they are important for nanoscale devices because the edge…
We have performed density functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 H atoms open up…