Table 1 DFT calculated energies of parent and popped states for various supercell sizes
From: Revisiting the origin of non-volatile resistive switching in MoS2 atomristor
Configuration | Defect Density (cm−2) | EPopped (eV) | EParent (eV) | ΔE=EPopped - EParent (eV) |
|---|---|---|---|---|
7 × 7 | 2.3 × 1013 | −117381.72 | −117389.86 | 8.14 |
8 × 8 | 1.8 × 1013 | −153400.01 | −153408.16 | 8.15 |
9 × 9 | 1.4 × 1013 | −194220.75 | −194228.91 | 8.15 |
10 × 10 | 1.1 × 1013 | −239843.93 | −239852.09 | 8.16 |
