#TITLE_ALTERNATIVE#

• Main Author: SYAPUTRA ( NIM : 20911013 ) Pembimbing : Suprijadi, D.Sc, MARHAMNI
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/18872
• Institution: Institut Teknologi Bandung

We investigated the property of a honeycomb structure Si(silicon) using density <br /> <br /> <br /> <br /> <br /> <br /> functional theory (DFT). The PHASE code with generalized gradient approximation <br /> <br /> <br /> <br /> <br /> <br /> (GGA) and local density approximation (LDA) were used in these calculations. <br /> <br /> <br /> <br /> <br /> <br /> We found that silicene has three kind of stable structure: planar (PL), low buckled <br /> <br /> <br /> <br /> <br /> <br /> (LB), and high buckled (HB). The low buckling is the most stable one among those. <br /> <br /> <br /> <br /> <br /> <br /> Similar to graphene, silicene shows the lack of band gap energy in density of state <br /> <br /> <br /> <br /> <br /> <br /> (DOS) and the linearity in band dispersion. <br /> <br /> <br /> <br /> <br /> <br /> Hydrogen atoms were absorbed on silicene PL surface, LB surface, CP (criticalpoint) <br /> <br /> <br /> <br /> <br /> <br /> surface and HB surface. Our results showed that the stability of the structure <br /> <br /> <br /> <br /> <br /> <br /> depends on the initial position of hydrogen. PL and LB structure are more easily <br /> <br /> <br /> <br /> <br /> <br /> hydrogenated than CP as well as HB structure. It also showed that LB and HB structure <br /> <br /> <br /> <br /> <br /> <br /> are reversible either physically or electronically against hydrogenated while PL <br /> <br /> <br /> <br /> <br /> <br /> and CP are not. The electronic band structure reveals that silicene in its 50% hydrogenated <br /> <br /> <br /> <br /> <br /> <br /> behaves as metal and in its 100% hydrogenated behaves as semiconductor. <br /> <br /> <br /> <br /> <br /> <br /> We also performed the Nose-Hoover thermostat temperature control of Molecular <br /> <br /> <br /> <br /> <br /> <br /> Dynamics (MD) simulation for some temperature point. At 800 K, we found one <br /> <br /> <br /> <br /> <br /> <br /> broken hydrogen-silicon bonding whereas none of broken silicon-silicon bondings. <br /> <br /> <br /> <br /> <br /> <br /> Like bulk silicon, we noticed that silicene does not exist any longer at 1600 K.