Theoretical investigation of the optoelectronic response of highly correlated Cu₃P photocatalyst

Abstract

The optical absorption from BSE@PBE0 is in better agreement with the experiment than BSE@DFT+U. The electron–hole interaction and strong correlation between electrons play a vital role in the optoelectronic response of Cu3P.

Unveiling the Electronic Structure of SnS for Photocatalytic Applications: A DFT Approach†

“…However, these materials have been found to exhibit lower photocatalytic activity compared to TiO 2 , a well‐known and widely used photocatalyst. Yet there is a class of potential photocatalysts with low band gap such as SnS, Bi 2 S 3 [14] and Cu 3 P [15] . It is observed that there are not many studies focused on the theoretical aspects of most semiconductors in this class.…”

“…However, these materials have been found to exhibit lower photocatalytic activity compared to TiO 2 , a well-known and widely used photocatalyst. Yet there is a class of potential photocatalysts with low band gap such as SnS, Bi 2 S 3 [14] and Cu 3 P. [15] It is observed that there are not many studies focused on the theoretical aspects of most semiconductors in this class. One such exception in this case is Cu 3 P that have been both theoretically and experimentally investigated, the primary focus of these studies was to determine its electrical and optical response.…”