Related papers: Million Atom Electronic Structure and Device Calcu…
We calculate from first principles the O1s core-level shifts for a variety of atomistic models of the interface between TiO2 and the dye N3 found in dye-sensitized solar cells. A systematic comparison between our calculations and published…
Nonlinear optical (NLO) phenomena such as harmonic generation, Kerr, and Pockels effects are of great technological importance for lasers, frequency converters, modulators, switches, etc. Recently, two-dimensional (2D) materials have drawn…
The non-destructive characterization of nanoscale devices, such as those based on semiconductor nanowires, in terms of functional potentials is crucial for correlating device properties with their morphological/materials features, as well…
This work investigates two physics-based models that simulate the non-linear partial differential algebraic equations describing an electric double layer supercapacitor. In one model the linear dependence between electrolyte concentration…
First-principles calculations of charged defects have become a cornerstone of research in semiconductors and insulators by providing insights into their fundamental physical properties. But current standard approach using the so-called…
Break junctions provide tip-shaped contact electrodes that are fundamental components of nano and molecular electronics. However, the fabrication of break junctions remains notoriously time-consuming and difficult to parallelize. Here we…
Two-dimensional (2D) materials present an exciting opportunity for devices and systems beyond the von Neumann computing architecture paradigm due to their diversity of electronic structure, physical properties, and atomically-thin, van der…
The thesis investigates the utilization of memristive and memcapacitive crossbar arrays in low-power machine learning accelerators, offering a comprehensive co-design framework for deep neural networks (DNN). The model, implemented through…
We present a 3D finite element solver for the nonlinear Poisson-Nernst-Planck (PNP) equations for electrodiffusion, coupled to the Stokes system of fluid dynamics. The model serves as a building block for the simulation of macromolecule…
For the numerical simulations of physical and mechanical behaviors of materials at the micro-nano scale, a coupled model with the effect of local quantum is presented in this paper. Unlike traditional methods, the transition region is not…
We address in this thesis the current need to design new parallel algorithms and tools that ease the development of geodynamic modelling applications that are suited for today's and tomorrow's hardware. We present (1) the MATLAB HPC…
Optoelectronic devices based on graphene and other two-dimensional (2D) materials, such as transition metal dichalcogenides (TMDs) are the focus of wide research interest. The characterization these emerging atomically thin materials and…
Electromagnetic (EM) simulation plays a crucial role in analyzing and designing devices with sub-wavelength scale structures such as solar cells, semiconductor devices, image sensors, future displays and integrated photonic devices.…
Flexible piezoelectric devices made of polymeric materials are widely used for micro- and nano-electro-mechanical systems. In particular, numerous recent applications concern energy harvesting. Due to the importance of computational…
In this paper, we review the state of the art of mode selective, integrated sum-frequency generation devices tailored for quantum optical technologies. We explore benchmarks to asses their performance and discuss the current limitations of…
Micro-Electro-Mechanical Systems (MEMS) normally have fixed or moving structures with cross-sections of the order of microns ($\mu m$) and lengths of the order of tens or hundreds of microns. These structures are often plates or array of…
Electron tomography is a technique used in both materials science and structural biology to image features well below optical resolution limit. In this work, we present a new algorithm for reconstructing the three-dimensional(3D)…
Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched…
We present a comprehensive study of the band alignments of two-dimensional (2D) semiconducting materials and highlight the possibilities of forming momentum-matched type I, II and III heterojunctions; an enticing possibility being atomic…
We report on reflection spectra of caesium atoms in close vicinity of a nanostructured metallic meta-surface. We show that the hyperfine sub-Doppler spectrum of the $6S_{1/2} - 6P_{3/2}$ resonance transition at 852 nm is strongly affected…