Investigation into the Exciton Binding Energy of Carbon Nitrides on Band Structure and Carrier Concentration through the Photoluminescence Effect

Abstract

Carbon nitrides form a series of polymer semiconductors popular in photocatalysis. In the course of photoresponse, the separation of light-induced electron–hole pairs is one of the critical factors that affect the conversion rate from photoenergy to chemical substance. Exciton binding energy (Eb) is treated as a classical parameter to evaluate the barrier of exciton dissociation. In this work, we study the electronic and optical nature of two specific members of the carbon nitride family, polymeric carbon nitride (melon) and crystallized poly(triazine imide) (PTI/Li+Cl−) by employing the photoluminescence spectra and density functional theory (DFT) calculations based on the Wannier-Mott exciton module. The results of self-consistent GW computation were applied. The measurement of photoluminescence spectra, by which exciton binding energies are estimated, is likewise discussed. Generally, compared with the results calculated by GW-BSE, the DFT results based on the Wannier-Mott model are closer to the experimental values. From a materials perspective, on the other hand, the exciton binding energy of the melon is lower than that of PTI/Li+Cl−.