First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate

• DOI: 10.1039/d0cp02007a
• Publication Date: 2020-06-16T16:30:32Z
• Authors: Mohammed M. Obeid; C. Stampfl; A. Bafekry; Z. Guan; H. R. Jappor; C. V. Nguyen; M. Naseri; D. M. Hoat; N. N. Hieu; A. E. Krauklis; Tuan V. Vu; D. Gogova
• Keywords: Nonmetal

Nonmetal doping is an effective approach to modify the electronic band structure and enhance photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine fundamental properties single-layer BiOBr doped with boron (B) phosphorus (P) atoms. The stability models investigated based on formation energies, where substitutional found be energetically more stable under O-rich conditions than Bi-rich ones. results showed that P atoms reduced bandgap pristine a greater extent substitution. calculation masses reveals B can render electrons holes lighter heavier, respectively, resulting in slower recombination rate photoexcited electron-hole pairs. Based HOMO-LUMO calculations, introduction tends increase number photocatalytically active sites. top valence conduction bottom monolayer match well water redox potentials acidic environment. absorption spectra propose B(P) causes red-shift. Overall, predict nonmetal-doped monolayers have bandgap, slow rate, catalytically sites, enhanced optical edges, work functions, which will contribute superior performance.