In this work, we study the electronic and chemical properties of a graphene sheet doped with S or P, by means of ab initio calculations. We consider one, two and three impurity atoms by substitution on the graphene and obtain doping formation energies of 5.78, 7.43 and 10.53 eV for sulphur impurities and 2.73, 0.54 and 1.82 eV for phosphorous impurities. We find that doping induces a large local curvature that tends to increase the system local reactivity. We characterize the electronic structure by the electronic density of states, the electron localization function and the maximally localized Wannier functions. Some potential applications are highlighted. INTRODUCTION.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.