Title :
Catalytic surfaces of silicon nanopores, a Brownian dynamics study
Author :
Ramaprasad, Prathibha ; Goodnick, Stephen M. ; Saraniti, Marco
Author_Institution :
Center for Comput. Nanosci., Arizona State Univ., Tempe, AZ, USA
Abstract :
In this work we discuss the unique challenges associated with accurately modeling the surface charges responsible for the water-silica interface dynamics in silicon nanopores. We present a novel stochastic numerical model of the surface catalytic activity, representing the surface charge as discrete charges fixed on the wall of the pores. These discrete charges mimic the structural features of silica as in the p-cristobalite (100) surface. The results of our 3D full particle-based Brownian dynamics simulator reproduce the buildup of a counterion layer at the surface and predict the IV characteristics of the device.
Keywords :
catalysis; elemental semiconductors; nanostructured materials; silicon; surface chemistry; β-cristobalite (100) surface; 3D full particle-based Brownian dynamics; Si; discrete charge; silicon nanopores; stochastic numerical model; surface catalytic activity; surface charge; water-silica interface dynamics; Electric potential; Ions; Mobile communication; Protons; Silicon; Silicon compounds; Surface treatment; Brownian dynamics; Catalytic Silica surfaces; EDL; Silicon nanopores; deprotonation; silanol;
Conference_Titel :
Computational Electronics (IWCE), 2010 14th International Workshop on
Conference_Location :
Pisa
Print_ISBN :
978-1-4244-9383-8
DOI :
10.1109/IWCE.2010.5677998
