Topic: Informatics, Modeling & Simulation
Structural and Electronic Properties of Quantum Dot Surfaces
Galli G., Puzder A., Willilamson A.J., Grossman J.C., Pizzagalli L., Lawrence Livermore National Laboratory, US
We report on recent progress in studying the structural, electronic and optical properties of Si and Ge quantum dots, using first principles calculations. We used both ab initio molecular dynamics techniques and quantum Monte Carlo [...]
Diffusion Mechanisms and Capture Radii in Silicon
We have calculated the capture radii for several defect pairs, consisting of dopants and point defects (interstitials I and vacancies V, in silicon. Interaction potentials for I-V, I-B, P-V, and As-V were calculated using the [...]
Introducing Monte Carlo Diffusion Simulation into TCAD tools
Advantages and disadvantages of the alternative approaches to the dopant diffusion simulation are discussed. Complementary use of the Monte Carlo and continuum diffusion models is suggested. Application of the integrated commercially available process simulation tools [...]
Nanoworld Semiconductor Industry – State and Future Challenges of Technology Computer Aided Design
Several application examples of nanoscale techniques used to influence or enhance the understanding of material properties as well as processing behavior are presented. We will also present a review of first principle density functional theory [...]
Spatially Resolved Electron Energy-Loss Spectroscopy, a Tool to Verify Electronic Structure Calculations in Nanostructured Materials
Duscher G., Plitzko J., Kisielowski C., Buzko R., Pennycook S.J., Pantelides S.T., North Carolina State University, US
Modern mcroscopy allows a direct comparison between experimental results and the atomic and electronic structure as obtained by state of the art ab-initio calculations. The phase reconstruction technique allows one to determine the positions of [...]
Coarse-Grained Molecular Dynamics and Multiscale Modeling of NEMS Resonators
We review concurrent multiscale simulations of dynamic and temperature-dependent processes found in nanomechanical systems coupled to larger scale surroundings. We focus on the behavior of sub-micron Micro-Electro-Mechanical Systems (MEMS), especially microresonators. These systems are often [...]
Kinetic Monte Carol Simulations of Protein Folding and Unfolding
We report here kinetic Monte Carlo (KMC) studies of two problems: (1) Unfolding of the protein titin under mechanical tension and (2) The formation of native contacts in the process of folding of small, single [...]
Monte Carlo Modeling of Thin Film Deposition: Factors that influence 3D islands
In this paper we discuss the use of atomistic Monte Carlo simulations to predict fim microstructure evolution. We discuss physical vapor deposition, and are primarily concerned with films that are formed by the nucleation and [...]