Table 1 Optimized structure of CH3NH3PbI3 with the external electric field E = 0.00–0.06 eV/Å/e including lattice parameters (a, b, c), bond distances (d), cell volumes (V), the final energies (EFinal), Cartesian coordinates of Pb, C, and N, and the Pb-N-C angle. Units are Å, Å, Å3, eV, 1, and °.
From: Role of an external electric field on hybrid halide perovskite CH3NH3PbI3 band gaps
Functions | Optimized structure | x = 0.00 | x = 0.01 | x = 0.02 | x = 0.03 | x = 0.04 | x = 0.05 | x = 0.06 |
|---|---|---|---|---|---|---|---|---|
PBE | a | 8.9032 | 9.2071 | 9.2584 | 9.2498 | 9.3200 | 9.2692 | 9.0738 |
b | 13.0752 | 13.9164 | 14.4428 | 14.9694 | 15.2694 | 15.5758 | 16.0369 | |
c | 8.4972 | 8.6082 | 8.7385 | 9.0650 | 10.0066 | 10.6834 | 10.8378 | |
V | 989.1600 | 1102.9588 | 1168.4963 | 1255.1677 | 1424.0542 | 1542.4216 | 1577.0738 | |
d(C-N) | 1.493 | 1.488 | 1.490 | 1.493 | 1.496 | 1.500 | 1.502 | |
d(I-Pb) | 3.169 | 3.273 | 3.430 | 3.538 | 3.690 | 3.773 | 4.318 | |
3.320 | 3.539 | 3.634 | 3.761 | 3.874 | 4.012 | 4.144 | ||
E Final | −12501.21889 | −12489.29171 | −12475.24448 | −12459.64554 | −12441.06694 | −12422.84539 | −12408.32328 | |
Cartesian coordinates (x,y,z) | ||||||||
Pb | (0,0,0.5) | (0,0,0.5) | (0,0,0.5) | (0,0,0.5) | (0,0,0.5) | (0,0,0.5) | (0,0,0.5) | |
C | (0.0876,0,75, 0.9447) | (0.0866,0.75, 0.9556) | (0.0932,0.75, 0.9159) | (0.0994,0.75, 0.9211) | (0.0994,0.75, 0.9211) | (0.1094,0.75, 0.9107) | (0.1152,0.75, 0.9041) | |
N | (−0.0585, 0.75, 1.0185) | (−0.0651, 0.75, 1.013) | (−0.0493, 0.75, 1.0065) | (−0.0429, 0.75, 0.9990) | (−0.0429, 0.75, 0.9890) | (−0.0285, 0.75, 0.9843) | (−0.0229, 0.75, 0.9797) | |
θ | 77.005 | 78.465 | 76.549 | 78.138 | 77.338 | 76.718 | 76.674 | |
PBEsol | a | 8.8774 | 8.9074 | 8.8567 | 8.7382 | 8.6475 | 8.4017 | 8.2677 |
b | 12.8425 | 13.3065 | 13.4663 | 13.8718 | 14.16068 | 14.4834 | 14.9474 | |
c | 8.5542 | 8.4694 | 8.5846 | 8.8155 | 9.2884 | 9.9500 | 10.3411 | |
V | 975.2591 | 1003.8505 | 1023.8576 | 1068.5584 | 1137.4005 | 1210.7628 | 1277.9559 | |
d(C-N) | 1.481 | 1.479 | 1.481 | 1.482 | 1.482 | 1.479 | 1.472 | |
d(I-Pb) | 3.201 | 3.388 | 3.413 | 3.492 | 3.578 | 3.700 | 3.856 | |
3.299 | 2.952 | 3.004 | 2.990 | 3.513 | 3.545 | 3.350 | ||
E Final | −12458.46453 | −12449.90457 | −12449.90457 | −12437.68499 | −12424.7522 | −12411.71698 | −12397.74163 | |
Cartesian coordinates (x,y,z) | ||||||||
Pb | (0,0,0.5) | (0,0,0.5) | (0,0,0.5) | (0,0,0.5) | (0,0,0.5) | (0,0,0.5) | (0,0,0.5) | |
C | (0.0905,0,75, 0.9352) | (0.0947,0.75, 0.9333) | (0.0968,0.75, 0.9226) | (0.1019,0.75, 0.9160) | (0.1049,0.75, 0.9130) | (0.1100,0.75, 0.9072) | (0.1142,0.75, 0.8987) | |
N | (−0.0600, 0.75, 1.0093) | (−0.0549, 0.75, 1.0089) | (−0.0484, 0.75, 1.0080) | (−0.0406, 0.75, 1.0073) | (−0.0351, 0.75, 1.0050) | (−0.0246, 0.75, 1.0029) | (−0.0147, 0.75, 0.9969) | |
θ | 77.112 | 77.752 | 76.698 | 76.081 | 75.260 | 73.583 | 72.869 | |
