(338b) Applications of Computational Chemistry in the Development of Materials for the Semiconductor Industry

As the size of semiconductor devices keeps going down and the complexity of the architecture keeps going up, the demand for advanced specialty materials to deposit, etch, polish, clean, package, etc. the wafers during manufacturing is also increasing as the nodes advance. The materials used represent a wide variety of chemistries ranging from small molecules to complex liquid phase formulations while covering a significant portion of the periodic table. In order to shorten the development cycle of new materials as well as improve the general understanding of the underlying mechanisms of the different processes, computational chemistry (often supported by additional modeling tools) have been found useful and is widely practiced. Depending on the system to be studied, the computational approaches need to be flexible. Model systems range from small gas phase molecules treated by highly accurate traditional ab initio methods and polymeric systems characterized by molecular mechanics, to complex multiphase systems for which QSAR approaches could be the most useful. Illustrative examples are presented to show real life issues along with the contribution of computational chemistry to the solution. The examples are specific to advanced materials used in the semiconductor industry.