Bandgap narrowing in the layered oxysulfide semiconductor Ba3Fe2O5Cu2S2: Role of FeO2 layer

Bandgap narrowing in the layered oxysulfide semiconductor Ba₃Fe₂O₅Cu₂S₂: Role of FeO₂ layer

Zhang Han¹, Jin Shifeng^{1, †,}, Guo Liwei¹, Shen Shijie¹, Lin Zhiping¹, Chen Xiaolong^{1, 2}

Band structure (left) and total/atom resolved partial density of states (PDOS) (right) near the Fermi energy for (a) non-magnetic Ba₃Fe₂O₅Cu₂S₂ and (b) antiferromagnetic Ba₃Fe₂O₅Cu₂S₂ with U = 5 eV. (c) The schematic diagrams of band structure for LaOCuS, Sr₃Sc₂O₅Cu₂S₂ and antiferromagnetic Ba₃Fe₂O₅Cu₂S₂, respectively.