Fig. 1: Chemical structures and theoretical calculation results.
From: Bright short-wavelength infrared organic light-emitting devices
a–c, Molecular structures of representative SWIR-emitting organic molecules Y11 (a), IDSe-4Cl (b) and COTIC-4F (c). d, NTO (hole and electron) wavefunctions, showing values for the adiabatic excited-state energy (\(E_{{\mathrm{S}}_{1}}\)), total reorganization energy (\(\lambda_{{\mathrm{S}}_{1}} = \lambda_{{\mathrm{s}}} + \lambda_{{\mathrm{v}}}\)), which includes the two modes due to low-frequency (λs) and high-frequency (λv) vibrations, the oscillator strength (f) and overlap between NTO electron and hole orbitals (Oh/e) for the first singlet (S1) excited states of Y11, IDSe-4Cl and COTIC-4F, calculated at the ωB97XD/6-31G(d,p) level using the optimally tuned ω parameter. For computational details, see the Methods section.
