Kinetic Monte Carlo simulations of vacancy evolution in graphene. (February 2016)

• Record Type: Journal Article
• Authors: Parisi, L.; Di Giugno, R.; Deretzis, I.; Angilella, G.G.N.; La Magna, A.
• Is Part Of: Materials science in semiconductor processing. Volume 42:Part 2(2016:Feb.)
• Page Start: 179
• Page End: 182
• Publication Date: 2016-02
• Subjects: Graphene -- Vacancies -- Kinetic Monte Carlo; Semiconductors -- Periodicals; Integrated circuits -- Materials -- Periodicals; Semiconducteurs -- Périodiques; Circuits intégrés -- Matériaux -- Périodiques; Electronic journals; 621.38152
• DOI: 10.1016/j.mssp.2015.07.033
• Languages: English
• ISSNs: 1369-8001

Abstract

Abstract: Kinetic lattice Monte Carlo simulations, implementing ab initio calibrated energetics, are applied to study the evolution of vacancy systems in graphene. The evolution of the under-coordinated atomic layer proceeds, in general, by island nucleation and growth. However, the first stage (nucleation) is strongly influenced by the stability of small aggregates (e.g. di-vacancies) and by the effective coalescence/attachment barriers. Quantitative predictions of the system kinetics in terms of crystal state and defects' morphology as a function of the initial state and the temperature can be obtained and readily compared with experimental structural characterization of processed samples.