Analyses of the structural and electronic characteristics of defect complexes involving nitrogen in bilayer graphene

• Grant number: 16/19716-4
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Effective date (Start): December 01, 2016
• Effective date (End): November 30, 2018
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Cedric Rocha Leão
• Grantee: Bruno Focassio
• Host Institution: Centro de Engenharia, Modelagem e Ciências Sociais Aplicadas (CECS). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil

Abstract

In this project, we propose to study defects related to the incorporation of nitrogen impurities in bilayer graphene. Although these defects have been extensively studied in several systems, including graphite and graphene monolayer, literature data about their properties and specificity in graphene with few layers are vague or incomplete. In this project, we propose to study how defects related to the incorporation of atomic and molecular nitrogen in one of the layers of graphene interact with intrinsic defects in the material, in special, vacancies on the same layer of on neighboring layers. The method to be utilized is based on computer simulations using the theory of density functional (DFT). The candidate has been working on this project for about 3 months now, and has performed simulations of electronic structure of simple systems, studied scientific papers related to the topic, as well as the methodology involved. Beyond the computational techniques, the student will be in contact with experimental groups in UFABC, USP e Mackenzie which grow and characterize this material. The candidate will thus be initiated in the techniques that these experimental groups have available and will utilize his own data to compare with the measurements performed in laboratory. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

BOAS, V, C. R. S.; FOCASSIO, B.; MARINHO, JR., E.; LARRUDE, D. G.; SALVADORI, M. C.; ROCHA LEAO, C.; DOS SANTOS, D. J.. Characterization of nitrogen doped grapheme bilayers synthesized by fast, low temperature microwave plasma-enhanced chemical vapour deposition. SCIENTIFIC REPORTS, v. 9, SEP 23 2019. (16/19716-4, 12/50259-8, 17/22936-9)