Related papers: First Principles Study of Electronic Structure and…
The coupling of geometrical and electronic properties is a promising venue to engineer conduction properties in graphene. Confinement added to strain allows for interplay of different transport mechanisms with potential device applications.…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
Grain structure plays a key role in the mechanical properties of alloy materials. Engineering the grain structure requires a comprehensive understanding of the evolution of grain boundaries (GBs) when a material is subjected to various…
Soft-solid molecular crystals consist of crystalline grains and fluid grain boundaries (GB) that enhance grain binding and transport of Li+ ions between the grains. The total ionic conductivity consists of ion migration in both the grains…
Graphene nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
Producing and manipulating graphene on fab-compatible scale, while maintaining its remarkable carrier mobility, is key to finalize its technological application. We show that a large-scale approach (chemical vapor deposition on Cu followed…
We investigate the low-energy electronic transport across grain boundaries in graphene ribbons and infinite flakes. Using the recursive Green's function method, we calculate the electronic transmission across different types of grain…
The magnetic moment and spin-polarized electron transport properties of triangular graphene flakes surrounded by boron nitride sheets (BNC structures) are studied by using first-principles calculations based on density functional theory.…
The successful fabrication of single layer graphene has greatly stimulated the progress of the research on graphene. In this article, focusing on the basic electronic and transport properties of graphene nanoribbons (GNRs), we review the…
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
We present quantum-based simulations of single grain boundary reflectivity of electrons in metals, Cu and Ag. We examine twin and non-twin grain boundaries using non-equilibrium Green's function and first principles methods. We also…
Electron transport in graphene is along the sheet but junction devices are often made by stacking different sheets together in a "side-contact" geometry which causes the current to flow perpendicular to the sheets within the device. Such…
Grain boundaries (GBs) are a prolific microstructural feature that dominates the functionality of a wide class of materials. The change in functionality at a GB is a direct result of unique local atomic arrangements, different from those in…
The production of multiple types of graphene, such as free standing, epitaxial graphene on silicon carbide and metals, graphene in solution, chemically grown graphene-like molecules, various graphene nanoribbons, and graphene oxide with…
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…
Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…
Pristine bilayer graphene behaves in some instances as an insulator with a transport gap of a few meV. This behaviour has been interpreted as the result of an intrinsic electronic instability induced by many-body correlations. Intriguingly,…
As a central part of microstructure evolution, grain boundary (GB) migration is believed to be both monolithic and unidirectional. But here, we introduce the concept of GB decomposition: one GB separates into two new GBs by exerting…