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In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the…
Since its first isolation in 2004, graphene has been found to host a plethora of unusual electronic transport phenomena, making it a fascinating system for fundamental studies in condensed-matter physics as well as offering tremendous…
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…
A surface integral equation solver is proposed for fast and accurate simulation of interconnects embedded in stratified media. A novel technique for efficient computation of the multilayer Green's function is proposed. Using the Taylor…
Accurate modeling of electronic and structural properties of organic molecule-metal interfaces are challenging problems because of the complicated electronic distribution of molecule and screening of charges at the metallic surface. This is…
Although iron-based single atom catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent…
The evolution of dynamic processes in graphene-family materials are of great interest for both scientific purposes and technical applications. Scanning electron microscopy and transmission electron microscopy outstand among the techniques…
We have used Ultrahigh Vacuum (UHV) Scanning tunneling microscopy (STM) to investigate the effect of thermal annealing of graphene grown by chemical vapour deposition (CVD) on a Cu(110) foil. We show that the annealing appears to induce a…
Outlined here is a technique for sub-wavelength infrared surface imaging performed using a phase matched optical parametric oscillator laser and an atomic force microscope as the detection mechanism. The technique uses a novel surface…
Understanding the competition between first-layer lateral expansion and second-layer nucleation is essential for layer-controlled graphene growth via chemical vapor deposition (CVD). Building on our previous phase diagram framework based on…
Graphene/hBN heterostructures can be considered as one of the basic building blocks for the next-generation optoelectronics mostly owing to the record-high electron mobilities. However, currently, the studies of the intrinsic optical…
In this paper, we simulate a front surface inverted pyramidal grating texture on 2 to 400 micron thick silicon and optimize it to derive maximum photocurrent density from the cell. We identify a one size fits all front grating period of…
Integrating graphene with plasmonic nanostructures results in multifunctional hybrid systems with enhanced performance for numerous applications. In this work, we take advantage of the remarkable mechanical properties of graphene to combine…
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…
Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present degradation and limited hydrogen adsorption capacity. In…
It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no…
Graphene, a two-dimensional monolayer of sp2-bonded carbon atoms in a honeycomb lattice, possesses exceptional electronic, mechanical, and quantum properties, making it highly attractive for energy storage, spintronics, and…
We perform local nanoscale studies of the surface and interface structure of hydrogen intercalated graphene on 4H-SiC(1000). In particular, we show that intercalation of the interfacial layer results in the formation of quasi-free standing…
The short-wave infrared (SWIR) wavelength, especially 1.55 um, has attracted significant attention in various areas such as high-speed optical communication and LiDAR systems. Avalanche photodiodes (APDs) are a critical component as a…
The sorption of radionuclides by graphene oxides synthesized by different methods was studied through a combination of batch experiments with characterization by microscopic and spectroscopic techniques such as X-ray photoelectron…