Bandgap narrowing in the layered oxysulfide semiconductor Ba_3Fe_2O_5Cu_2S_2: Role of FeO_2 layer  

作　　者：张韩 金士锋 郭丽伟 申士杰 林志萍 陈小龙 

机构地区：[1]Research and Development Center for Functional Crystals, Beijing National Laboratory for Condensed Matter Physics,Institute of Physics, Chinese Academy of Sciences [2]Collaborative Innovation Center of Quantum Matter, Beijing, China Research & Development Center for Functional Crystals,Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences

出　　处：《Chinese Physics B》2016年第2期306-311,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.51472266,51202286,and 91422303);the Strategic Priority Research Program(B)of the Chinese Academy of Sciences(Grant No.XDB07020100);the ICDD

摘　　要：A new layered Cu-based oxychalcogenide Ba_3Fe_2O_5Cu_2S_2 has been synthesized and its magnetic and electronic properties were revealed. Ba_3Fe_2O_5Cu_2S_2 is built up by alternatively stacking [Cu_2S_2]^（2-） layers and iron perovskite oxide[（FeO_2）（BaO）（FeO_2）]^（2-）layers along the c axis that are separated by barium ions with Fe^（3＋） fivefold coordinated by a square-pyramidal arrangement of oxygen. From the bond valence arguments, we inferred that in layered CuC h-based（Ch =S, Se, Te） compounds the ＋3 cation in perovskite oxide sheet prefers a square pyramidal site, while the lower valence cation prefers the square planar sites. The studies on susceptibility, transport, and optical reflectivity indicate that Ba_3Fe_2O_5Cu_2S_2 is an antiferromagnetic semiconductor with a Ne′el temperature of 121 K and an optical bandgap of 1.03 eV. The measurement of heat capacity from 10 K to room temperature shows no anomaly at 121 K. The Debye temperature is determined to be 113 K. Theoretical calculations indicate that the conduction band minimum is predominantly contributed by O 2p and 3 d states of Fe ions that antiferromagnetically arranged in FeO_2 layers. The Fe 3d states are located at lower energy and result in a narrow bandgap in comparison with that of the isostructural Sr_3Sc_2O_5Cu_2S_2.A new layered Cu-based oxychalcogenide Ba_3Fe_2O_5Cu_2S_2 has been synthesized and its magnetic and electronic properties were revealed. Ba_3Fe_2O_5Cu_2S_2 is built up by alternatively stacking [Cu_2S_2]^（2-） layers and iron perovskite oxide[（FeO_2）（BaO）（FeO_2）]^（2-）layers along the c axis that are separated by barium ions with Fe^（3＋） fivefold coordinated by a square-pyramidal arrangement of oxygen. From the bond valence arguments, we inferred that in layered CuC h-based（Ch =S, Se, Te） compounds the ＋3 cation in perovskite oxide sheet prefers a square pyramidal site, while the lower valence cation prefers the square planar sites. The studies on susceptibility, transport, and optical reflectivity indicate that Ba_3Fe_2O_5Cu_2S_2 is an antiferromagnetic semiconductor with a Ne′el temperature of 121 K and an optical bandgap of 1.03 eV. The measurement of heat capacity from 10 K to room temperature shows no anomaly at 121 K. The Debye temperature is determined to be 113 K. Theoretical calculations indicate that the conduction band minimum is predominantly contributed by O 2p and 3 d states of Fe ions that antiferromagnetically arranged in FeO_2 layers. The Fe 3d states are located at lower energy and result in a narrow bandgap in comparison with that of the isostructural Sr_3Sc_2O_5Cu_2S_2.

关 键 词：oxychalcogenides SEMICONDUCTOR ANTIFERROMAGNETIC bandgap narrowing 

分 类 号：TN304.2[电子电信—物理电子学]