Table 3.
The energy level position of acceptor and donor lattice defects (inside the bandgap with respect to the VBM positions) for CZTS (left column), and CZTSe (right column) layers based on the Density Functional Theory (DFT) calculations36.
| CZTS | CZTSe | ||
|---|---|---|---|
| Defect | Edefect (meV) | Defect | Edefect (meV) |
| VCu (−/0) | 30 | VCu (−/0) | 40 |
| VZn (2−/−) | 260 | VZn (2−/−) | 230 |
| VZn (−/0) | 120 | VZn (−/0) | 130 |
| VSn (4−/3−) | 900 | VSn (4−/3−) | 550 |
| VSn (3−/2−) | 600 | VSn (3−/2−) | 400 |
| VSn (2−/−) | 370 | VSn (2−/−) | 260 |
| VSn (−/0) | 180 | VSn (−/0) | 170 |
| CuZn (−/0) | 146 | CuZn (−/0) | 105 |
| CuSn (3−/2−) | 590 | CuSn (3−/2−) | 440 |
| CuSn (2−/−) | 440 | CuSn (2−/−) | 300 |
| CuSn (−/0) | 210 | CuSn (−/0) | 170 |
| ZnSn (2−/−) | 280 | ZnSn (2−/−) | 170 |
| ZnSn (−/0) | 140 | ZnSn (−/0) | 90 |
| ZnCu (0/+) | 1390 | ZnCu (0/+) | 920 |
| SnCu (0/+) | 1520 | SnCu (0/+) | 1100 |
| SnCu (+/3+) | 380 | SnCu (+/3+) | 430 |
| SnZn (0/+) | 500 | SnZn (0/+) | 670 |
| SnZn (+/2+) | 500 | SnZn (+/2+) | 550 |
| Cui (0/+) | 1400 | Cui (0/+) | 940 |
| Zni (0/+) | 1020 | Zni (0/+) | 700 |
| Zni (+/2+) | 870 | Zni (+/2+) | 680 |
| VS (0/2+) | 760 | VSe (0/2+) | 350 |