Tesis S2 : Density Functional Theory Study of Hydrogenated Graphene
Oleh : Gagus Ketut Sunnardianto
Kamis, 28 Juni 2012 (05:42 WIB) dari IP 180.252.126.188

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Density Functional Theory Study of Hydrogenated Graphene
Gagus Ketut Sunnardianto
Fisika UI

Abstrak
Graphene has been predicted to possess many applications because of its unique properties arising from its linear energy dispersion around its Fermi energy. Despite this, the absence of band gap which makes graphene unable to function as a semiconductor is a thrill feature for the application to solid state electronic devices. Therefore, many scenarios have been proposed to form a band gap in graphene. Among these, a recent discovery of a hydrogenated graphene sheet suggests a relatively easy way to form an energy gap in graphene. In this study, we have simulated the electronic structure of hydrogenated graphene within the framework of density functional theory for 10 different values of hydrogen concentration. Our results show that, as graphene adsorbs hydrogens from very low concentration up to around 96f hydrogen coverage, the value of density of states at Fermi energy changes from zero to a finite value, giving rise to a metallic character in the hydrogenated graphene. However, as the hydrogen concentration approaches a full coverage, i.e. when more than 96f carbon atoms are covered by hydrogens, the hydrogenated graphene starts to form a small energy gap, making it turns into a semiconductor.

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