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We investigated a suspended bilayer graphene where the bottom (top) layer is doped by boron (nitrogen) substitutional atoms by using Density Functional Theory (DFT) calculations. We found that at high dopant concentration (one B-N pair…
The interplay between electron-electron interaction and electron-phonon coupling has been one of the key issues in graphene as it can provide information on the origin of enhanced electron-phonon coupling in graphene by foreign atoms. In…
By bridging graphene and benzene through a well-defined sequence of polycyclic aromatic hydrocarbons and their inherent shell structure, J. Phys. Chem. C, 2018, 122, 17526, it is shown that graphene is actually a coherent arrangement of…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
Heterostructures involving graphene and bismuth, with their ability to absorb light over a very wide energy range, are of interest for engineering next-generation opto-electronics. Critical to the technological application of such…
Proper design and manufacturing thermal bridges based on molecular junctions at the contact between graphene platelets or other thermally conductive nanoparticles would provide a fascinating way to produce efficient heat transport networks…
Graphene-oxide hybrid structures offer the opportunity to combine the versatile functionalities of oxides with the excellent electronic transport in graphene. Understanding and controlling how the dielectric environment affects the…
Two-dimensional (2D) tin monoxide (SnO) has attracted much attention owing to its distinctive electronic and optical properties, which render itself suitable as a channel material in field effect transistors (FETs). However, upon contact…
We have shown that the electron transport through junctions of one-dimensional and two-dimensional systems, as well as through quantum point contacts, is considerably affected by the interaction of electrons of different subbands. The…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…
We numerically investigate the electronic transport properties between two mesoscopic graphene disks with a twist by employing the density functional theory coupled with non-equilibrium Green's function technique. By attaching two graphene…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
We probe the local inhomogeneities of the electronic properties of graphene at the nanoscale using scanning probe microscopy techniques. First, we focus on the study of the electronic inhomogeneities caused by the graphene-substrate…
We study the impact of electrode band structure on transport through single-molecule junctions by measuring the conductance of pyridine-based molecules using Ag and Au electrodes. Our experiments are carried out using the scanning tunneling…
First-principles calculations of the electronic structure and vibrational modes, in a system of graphene bilayers and trilayers intercalated with alkaline earth atoms, are resented. It is found that, in similarity to the case of…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
Using first-principles calculations based on density functional theory and non-equilibrium Green's functions, we characterized the effect of surface termination on the electronic transport properties of nanoscale Cu slabs. With ideal, clean…