Table 1 Optimized geometry parameters under different strains.
From: Strain induced electronic structure variation in methyl-ammonium lead iodide perovskite
Strain (%) | Pb-I-Pb bond angles (°) | Pb-I bond length (Å) | ||
|---|---|---|---|---|
In ab plane | Along c axis | In ab plane | Along c axis | |
7.5 | 144.0–176.6 | 154.7–170.7 | 3.02–4.01 | 3.10, 3.89 |
5 | 141.2–172.6 | 159.3–173.1 | 3.01–3.91 | 3.16, 3.80 |
2.5 | 148.8–160.4 | 167.5–174.6 | 3.13–3.51 | 3.19, 3.50 |
0 | 147.8–165.7 | 174.1–175.9 | 3.17–3.31 | 3.20, 3.30 |
−2.5 | 146.7–159.3 | 176.5–177.6 | 3.13–3.21 | 3.12, 3.17 |
−5 | 145.6–146.3 | 165.8–166.2 | 3.14–3.15 | 3.10, 3.11 |
−7.5 | 132.2–163.4 | 139.9–168.2 | 3.06–3.10 | 3.04, 3.14 |
−10 | 122.1–164.6 | 147.3–171.9 | 2.99–3.10 | 2.95, 3.07 |
−12.5 | 110.9–155.1 | 126.6–156.7 | 2.92–3.08 | 3.02, 3.23 |
−15 | 124.3–156.6 | 125.7–146.2 | 2.81–3.09 | 2.96, 3.24 |
