Table 2 Changes in HR factors upon twisting and difference in dipole moments

From: Exceptionally strong coupling of defect emission in hexagonal boron nitride to stacking sequences

Defect

HR-AA\({}^{{\prime} }\)

HR-twisted

Δμ (Debye)

6C

2.08

2.69

~0.1

2C

1.94

5.60

0.6

SW

3.12

6.94

5.5

  1. Calculated changes in the dipole moments upon excitation (Debye) and HR factors, computed for the given defects in the AA\({}^{{\prime} }\) stacking and twisted bilayers. For 2C and SW, the (vertical) Δμ was computed by the TDDFT approach. For 6C, the TDDFT results in a zero-value of Δμ; yet we assume a finite Δμ due to the missing contribution of the product Jahn-Teller effectaa.
  2. a Ref.56.
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