Table 2. SOC-GW, SOC-DFT and SR-DFT effective masses (relative to the electron mass m0) for holes (mh) and electrons (me) calculated by parabolic fitting of the VB and CB along the directions Γ (0,0,0) → M (0.5, 0.5,0); Γ → Z (0,0,0.5); Γ → X (0,0.5,0); Γ → A (0.5,0.5,0.5); Γ → R (0,0.5,0.5), their average (AVG), and the corresponding reduced masses (μ) for MAPbI3 and MASnI3.
MAPbI3 | MASnI3 | |||||
---|---|---|---|---|---|---|
mh | me | μ | mh | me | μ | |
SOC-GW | ||||||
Γ → M | 0.27 | 0.17 | 0.10 | 0.12 | 0.31 | 0.09 |
Γ → Z | 0.40 | 0.29 | 0.17 | 0.20 | 0.45 | 0.14 |
Γ → X | 0.20 | 0.17 | 0.09 | 0.10 | 0.26 | 0.07 |
Γ → A | 0.22 | 0.16 | 0.09 | 0.11 | 0.21 | 0.07 |
Γ → R | 0.18 | 0.15 | 0.08 | 0.09 | 0.17 | 0.06 |
AVG | 0.25 | 0.19 | 0.11 | 0.13 | 0.28 | 0.09 |
SOC-DFT | ||||||
Γ → M | 0.30 | 0.16 | 0.10 | 0.16 | 0.26 | 0.10 |
Γ → Z | 0.44 | 0.26 | 0.16 | 0.24 | 0.38 | 0.15 |
Γ → X | 0.22 | 0.16 | 0.09 | 0.12 | 0.22 | 0.08 |
Γ → A | 0.24 | 0.14 | 0.09 | 0.12 | 0.18 | 0.07 |
Γ → R | 0.20 | 0.14 | 0.08 | 0.12 | 0.14 | 0.06 |
AVG | 0.28 | 0.17 | 0.10 | 0.15 | 0.24 | 0.09 |
SR-DFT | ||||||
Γ → M | 0.42 | 1.30 | 0.32 | 0.18 | 1.08 | 0.15 |
Γ → Z | 0.48 | 0.52 | 0.25 | 0.26 | 0.46 | 0.17 |
Γ → X | 0.30 | 1.14 | 0.24 | 0.22 | 1.10 | 0.18 |
Γ → A | 0.36 | 0.40 | 0.19 | 0.14 | 0.28 | 0.09 |
Γ → R | 0.26 | 0.28 | 0.13 | 0.12 | 0.22 | 0.08 |
AVG | 0.36 | 0.73 | 0.23 | 0.18 | 0.63 | 0.13 |