Table 1 Probabilities by MD simulations of the most likely outcomes of a Se ion colliding with MoS2 ML.

From: Low-energy Se ion implantation in MoS2 monolayers

Energy (eV)

Se substitution (%)

Se adatoms (%)

S vacancy (%)

Reflection (%)

10

8.6 (0)

75.8 (80)

0.0 (0)

15.6 (20)

15

8.6 (20)

57.9 (40)

0.0 (0)

33.6 (40)

20

28.1 (40)

39.1 (30)

2.3 (20)

30.5 (10)

25

37.5 (40)

21.9 (20)

14.8 (30)

25.8 (10)

  1. The results are averages over 128 simulations with different impact points performed using AP MD. The results averaged over 10 simulations using DFT MD are given in the brackets.
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