Table 2 Typical values of formation energies and migration energy barriers of point defects in 2D materials from atomistic calculations.

From: Multiscale computational understanding and growth of 2D materials: a review

Type of 2D materials

Type of point defects

Formation energies

Migration energy barriers

Graphene

Stone-Wales60

~5 eV

 

SV61

~7.5 eV

~1.5 eV

V2 (5-8-5)56

~8 eV

~7 eV

V2 (555-777)56

~7 eV

~7 eV

V2 (5555-6-7777)56

7 ~ 8 eV

~7 eV

Phosphorene

SV195

~1.65 eV

~0.4 eV

MoS2

VS59,60

1.22 ~ 2.25 eV

~2.27 eV