Indeed, 𝜖 T+'+ %&%' decreases with ε, while 𝜖 UV'+ %&%' increases with ε, leading to the enlarged HOMO-LUMO gap (Figure ). The relation between the orbital energy, 𝜖 ; %&%' , and (ε-1)/ε deviates slightly from the linear relationship shown by Eq (8) since orbital relaxation was not considered when deriving Eq. ( ). Specifically, there is a significant change to the shape of 3ftr LUMO when e increases (Figure ). Due to the increasingly unfavorable electrostatic environment at the Nterminal at higher ε values, the LUMO gradually moves away from that region.