Computation-based regulation of excitonic effects in donor-acceptor covalent organic frameworks for enhanced photocatalysis

Computation-based regulation of excitonic effects in donor-acceptor covalent organic frameworks for enhanced photocatalysis Abstract The strong excitonic effects widely exist in polymer-semiconductors and the large exciton binding energy (Eb) seriously limits their photocatalysis. Herein, density functional theory (DFT) calculations are conducted to assess band alignment and charge transfer feature of potential donor-acceptor (D-A) covalent organic frameworks (COFs), using 1,3,5-tris(4-aminophe...