正文相关描述：
Moreover, the electron transition energy in SBNP-TNI-SBNP is more sensitive to the applied electric field compared with SBNP-SBNP-SBNP, resulting in an increased difference in the electron transition energy from 1.1 eV at zero electric field to 2.1 eV at 1,645 MV m−1 (Fig. 2e).
DFT calculations相关描述：
All of the calculations reported here were performed with the Gaussian 09 program33. The ground-state geometry optimization of the model molecules of SBNP-SBNP-SBNP and SBNP-TNI-SBNP units was carried out at the B3LYP/6-31G(d) level without any symmetry restriction34,35. Moreover, to investigate the excited-state electronic transitions of the model molecules of SBNP-SBNP-SBNP and SBNP-TNI-SBNP units, DFT calculations were performed at the CAM-B3LYP/6-31G(d) level36,37. The position of electrons and holes during the electron-excitation process was calculated on the basis of Multiwfn (version 3.7)38. To investigate the effect of an external electric field on the excited-state properties of the molecules, the finite-field method was used. Herein the effect of electric field intensity change along the X and Y directions on the energy of the excited state were calculated. Electric fields ranging from 0 to 3.2 × 10−3 a.u. (that is, from 0 to 1,645 MV m−1) were used.
