Atomistic simulations of low energy ion irradiation of 2D materials: From ab-initio molecular dynamics to simple binary collision model

S Kretschmer, AV Krasheninnikov - Physical Review Materials, 2024 - APS
Ion irradiation is a powerful tool to tune the properties of two-dimensional (2D) materials by
creating defects and introducing impurities. At the same time, efficient defect production and …

Path Integral Approach to Analyze Impurity Substrate Interaction in Graphene

H Biswas - 2022 - search.proquest.com
Theoretical studies of defects in graphene typically take one of three approaches: Density
Functional Theory (DFT) simulations for atomically-precise short-range features, exact …