![]() ![]() Selected publications are discussed where DFT and MD have been successfully applied in atomic layer deposition (and related processes in some instances). Of interest in this article is a review where different material problems emanating from atomic layer deposition from these fields have been addressed by DFT and MD. Molecular dynamics (MD) is used to predict the kinetic and thermodynamic properties of a material. DFT is used to solve problems in surface science and catalysis (predicting surface energy, adsorption energy, charge transfer, etc.), semiconductors (band structure, defect bands, band gap, etc.), superconductors (electron–phonon coupling, critical transition temperature), and molecular electronics (conductance, current–voltage characteristics). We believe that these simulation methodologies are powerful tools that can be utilised in atomic layer deposition. This review article explains and simplifies two simulation methodologies, molecular dynamics and the density functional theory (DFT), in solving atomic layer deposition problems computationally. The use of computational modelling and simulation methodologies has grown in recent years as researchers try to understand the atomic layer deposition (ALD) process and create new microstructures and nanostructures. ![]()
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |