Reactive Molecular Dynamics Investigation of the Thermal Stability of Organic Monolayers Grafted on Si(111)

F. A. SORIA; P. PAREDES OLIVERA; E. M. PATRITO

Boston, MA

Congreso; 2015 Materials Research Society Fall Meeting & Exhibit.; 2015

Materials Research Soc

Organic monolayers covalently anchored to silicon surfaces represent a topic of fundamental and applied interest because such layers may be used as a thin dielectric, as a protection barrier or as a primer layers foruse in microelectronics. The functionalization of silicon surface is also of interest in the development of chemical or biochemical sensors.A key issue for such applications is the chemical and thermal stability of the monolayers. In previous works we investigated the chemical stability of hydrogenated and alkylated Si(111) surfaces (1, 2) towards O2 and H2O oxidizing species using Density Functional Theory.