Investigation on thermodynamic stability and electronic structure properties of Bi 2 CrO 6 (001) surface using density functional theory

A density functional theory (DFT)-based thermodynamic approach was applied to investigate the stability and analyze the surface electronic structures of potential termination structures for the Bismuth chromate (Bi 2 CrO 6 ) (001) surface. Five Bi 2 CrO 6 (001) surface terminations can be stabilized under certain thermodynamic equilibrium conditions, according to the constructed Bi-Cr-O surface phase diagrams, which are based on calculated surface Gibbs free energies. Analysis of the surface electronic structure shows that O-Bi surface termination has high potential for photocatalytic applications. Additionally, the work functions exhibit substantial differences across various Bi 2 CrO 6 surface terminations, implying that by selecting the thermodynamically more stable surface termination under suitable conditions, the performance of the direct Z -scheme heterostructure based on Bi 2 CrO 6 can be optimized. These findings offer a valuable approach for subsequent experimental research on Bi 2 CrO 6 -based photocatalysts and facilitate the investigation of the intrinsic characteristics of Bi 2 CrO 6 surfaces.