Synergizing graphene on silicon based nanostructures is pivotal in advancing nano-electronic device technology. A combination of molecular dynamics and density functional theory has been used to predict the electronic energy band structure and photo-emission spectrum for graphene-Si system with silicon as a substrate for graphene. The equilibrium geometry of the system after energy minimization is obtained from molecular dynamics simulations. For the stable geometry obtained, density functional theory calculations are employed to determine the energy band structure and dielectric constant of the system. Further the work function of the system which is a direct consequence of photoemission spectrum is calculated from the energy band structure using random phase approximations.

Date Published: 7 March 2014
PDF: 6 pages
Proc. SPIE 8980, Physics and Simulation of Optoelectronic Devices XXII, 89801B (7 March 2014); doi: 10.1117/12.2042576

Published in SPIE Proceedings Vol. 8980:
Physics and Simulation of Optoelectronic Devices XXII
Bernd Witzigmann; Marek Osiński; Fritz Henneberger; Yasuhiko Arakawa, Editor(s)