Table 1 In the first two rows, cumulative ICOHP values of bonds involving atoms Br1 and Br2 in the three considered structures

From: Lattice expansion of hybrid perovskite inhibits halogen interstitial generation and enhances solar cell performance

 

0° V + 1%

0°

60°

ICOHP-Br1 (eV)

−4.19

−4.37

−3.94

ICOHP-Br2 (eV)

−3.54

−3.69

−4.17

d (Br1-Br2) (\(\mathring{\rm A}\))

3.86

3.80

3.72

  1. In the third row, the distance between atoms Br1 and Br2.
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