Electronic Properties of a Graphene Device with Peptide Adsorption: Insight from Simulation

摘要: In this work, to explain doping behavior of single-layer graphene upon HSSYWYAFNNKT (P1) and HSSAAAAFNNKT (P1–3A) adsorption in field-effect transistors (GFETs), we applied a combined computational approach, whereby peptide was modeled by molecular dynamics simulations, the lowest energy configuration confirmed density functional theory calculations. On basis resulting structures hybrid materials, electronic structure transport calculations were investigated. We demonstrate that π–π stacking aromatic residues proximate backbone surface P1 have role p-doping. These results are consistent with our experimental observation GFET’s p-doping even after 24-h annealing procedure. Upon substitution three Ala (P1–3A), considerable decrease from is observed experimentally, demonstrating n-doping as compared nonadsorbed device, yet not explained based on atomistic...