Displacement damage in silicon studied by the electronic force field method in the keV regime

M Lan and ZH Yang and XF Wang, COMPUTATIONAL MATERIALS SCIENCE, 179, 109697 (2020).

DOI: 10.1016/j.commatsci.2020.109697

Displacement damage (DD) caused by neutron irradiation is one of the major causes of the degradation and failure of semiconductor devices in hazardous environments. Classical molecular dynamics (MD) has been the method of choice in computer simulation of DD. In this paper, it is found, contrary to common belief, that not including electronic effects is a serious flaw of classical MD even in the study of low-energy DD. The DD of bulk silicon in keV regime is investigated with the electron force field (eFF), which incorporates explicit electron movement in MD. The eFF results agree with those of the experiments, but differ significantly from those of classical MD.

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