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 antiferromagnetic Sr₃Fe₂O₅Cu₂S₂ (a) and Ca₂FeO₃CuS (b) with U = 5 eV.