Zn12O12 Cluster‐Based Materials with Enhancing Visible Light Absorption by Doping Alkaline Earth Metal Atoms: A First‐Principles Prediction

Abstract

Zinc oxide (ZnO) is a promising semiconductor material in the field of photocatalysis due to its excellent electronic and optical properties. Due to its wide bandgap, ZnO cannot absorb visible light, which limits its photocatalytic performance. The current research is mainly to reduce the bandgap of wurtzite ZnO by doping different atoms, so as to enhance its visible light absorption, but the effect is limited. Under the framework of first‐principles calculation, three alkaline earth metal elements, Be, Mg, and Ca, are selected to dope the low‐energy sites in the cavities of Zn12O12 cluster‐assembled material (SOD type) with single and double atoms, respectively (equivalent to the doping concentration of 8.3% and 16.7%) using a combination of geometric optimization and molecular dynamics, and a stable new semiconductor material with direct bandgap less than 1 eV is obtained, which has excellent light absorption properties in the visible region. In addition, the reason for the bandgap reduction of doped materials is revealed by analyzing the energy band structures and the density of states. This work provides a new idea for the development of new photocatalytic material based on ZnO.