First-principles study on the effects of fast neutron irradiation and fast neutron irradiation under the external electric field on carbon-based material AB bilayer graphene

Abstract

The irradiation damage mechanism of fast neutron irradiation and the fast neutron irradiation under the practical application of an additional electric field on carbon-based material AB bilayer graphene is not yet clear. This paper systematically investigates the impact of fast neutron irradiation and fast neutron irradiation under the practical application of the additional electric field (−0.2 V/Å) on carbon-based material AB bilayer graphene through density functional theory and molecular dynamics simulations. The research results indicate that the changes in the configuration of AB bilayer graphene and the appearance of surface ripples induced by fast neutron irradiation are the two main reasons for the alterations in the system's microstructure, band structure, Young's modulus, and optical properties, which may lead to performance degradation and damage of carbon-based devices. The further variation in the average interlayer spacing of the system under external electric field irradiation leads to the diversity of the system configuration, which ultimately leads to the diversity of the band structure of the system. The uncertainty in the type and width of the bandgap in AB bilayer graphene under fast neutron irradiation with an external electric field may be one of the reasons for the performance degradation and permanent damage of carbon based devices in practical applications. In the fast neutron irradiation environment, the precise control of the bandgap of AB bilayer graphene by an applied electric field will fail.