Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory

First-principles modeling can be a powerful tool for the understanding and optimization of bottom-up processes for nanomaterials fabrication, such as chemical vapor deposition (CVD), a key technology for the development of advanced systems and devices. Molecule-to-material conversion by CVD involves complex chemical phenomena, which are often obscure and still largely unexplored. A proper modeling would require high level of accuracy, large sized models and should include both temperature effects and statistical sampling of reactive events. By presenting a few selected examples, this perspective surveys such problems and discusses currently available approaches for their solution. Possible strategies for future advances in the field are also highlighted. Molecule-to-material conversion by chemical vapor deposition (CVD) takes place under highly reactive conditions and involves a complex and still-unexplored chemistry. A proper theoretical description would require high accuracy, large models, and temperature effects. This perspective surveys some of the main issues in modeling CVD processes and suggests strategies for future progress in the field.