Berlin 2015 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 19: Transport: Graphene (joint session TT, CPP, DS, DY, HL, MA, O)

CPP 19.6: Talk

Tuesday, March 17, 2015, 10:45–11:00, A 053

Substrate-Induced doping of supported graphene: an ab initio study — •Arezoo Dianat¹, Rafael Gutierrez¹, Zhongquan Liao², Martin Gall², Ehrenfried Zschech², and Gianaurelio Cuniberti¹ — ¹Institute for Materials Science, Technische Universität Dresden, D-01062 Dresden, Germany — ²Fraunhofer Institute for Ceramic Technologies and Systems, D-01109 Dresden, Germany

A major challenge for applications of graphene in nanoelectronics is the absence of a band gap in its low energy spectrum. One possibility of gap opening is doping and there are various methods to achieve it: evaporation, thermal treatment, and plasma doping. In this study, using ab initio molecular dynamics, we investigate graphene doping mediated by substrate-induced mechanisms. More specifically, we address graphene on a B-doped Si(100) surface. Our ab initio total energy calculations show that B atoms prefer to locate on the surface layer of Si(100). Further, intercalation of B atoms into vacancy positions of graphene is only found for temperatures larger than 700 K. In a second step, the electrical transport properties of B-doped graphene are studied using the non-equilibrium Green's function approach.