Related papers: First Principles Study of Electronic Structure and…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
Grain Boundary (GB) deformation mechanisms such as Sliding (GBS) and Opening (GBO) are prevalent in alloys at high homologous temperatures but are hard to capture quantitatively. We propose an automated procedure to quantify 3D GB…
Grain boundaries (GBs) are planar lattice defects that govern the properties of many types of polycrystalline materials. Hence, their structures have been investigated in great detail. However, much less is known about their chemical…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
We reveal that phononic thermal transport in graphene is not immune to grain boundaries (GBs) aligned along the direction of the temperature gradient. Non-equilibrium molecular dynamics simulations uncover a large reduction in the phononic…
We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
Grain boundaries (GBs) in oxide perovskites significantly influence their functional properties. This study examines the atomic-scale structure and composition of a faceted asymmetric grain boundary in strontium titanate (SrTiO$_3$) using…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
An analysis of electron transport in graphene is presented in the presence of various arrangement of delta-function like magnetic barriers. The motion through one such barrier gives an unusual non specular refraction leading to asymmetric…
We assess the viability of topological semimetals for application in advanced interconnect technology, where conductor size is on the order of a few nanometers and grain boundaries are expected to be prevalent. We investigate the electron…
The valley in the band structure of materials has gained a lot of attention recently. The promising applications of the valley degree of freedom include the next-generation valleytronic devices, quantum information processing, quantum…
We experimentally investigate electrical transport properties of graphene, which is a two dimensional (2D) conductor with relativistic energy dispersion relation. By investigating single- and bi-layer graphene devices with different aspect…
The interaction of grain boundaries (GBs) with inherent defects and/or impurity elements in multi-crystalline silicon play a decisive role in their electrical behavior. Strain, depending on the types of GBs and defects, plays an important…
Solute segregation in materials with grain boundaries (GBs) has emerged as a popular method to thermodynamically stabilize nanocrystalline structures. However, the impact of varied GB crystallographic character on solute segregation has…
We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width, $N_\mathrm{C}$, employing a density-functional-theory-based ab initio transport formalism. We observe very pronounced current…
A numerical investigation of grain-boundary (GB) grooving by means of the Level Set (LS) method is carried out. GB grooving is emerging as a key element of electromigration drift in polycrystalline microelectronic interconnects, as…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
Linear conductance of junctions formed by graphene flakes with order of nanometer-thick electrodes attached at the corners of the flakes is studied. The explored structures have sizes up to 20000 atoms and the conductance is studied as a…
We have developed a device fabrication process to pattern graphene into nanostructures of arbitrary shape and control their electronic properties using local electrostatic gates. Electronic transport measurements have been used to…