Han Fei, Liu Huimei, Malliakas Christos D, Sturza Mihai, Chung Duck Young, Wan Xiangang, Kanatzidis Mercouri G
Materials Science Division, Argonne National Laboratory , Argonne, Illinois 60439, United States.
National Laboratory of Solid State Microstructures, School of Physics, Collaborative Innovation Center of Advanced Microstructures, Nanjing University , Nanjing 210093, China.
Inorg Chem. 2016 Apr 4;55(7):3547-52. doi: 10.1021/acs.inorgchem.6b00025. Epub 2016 Mar 21.
The new bismuth chalcogenide La(0.92)Bi(1.08)S3 crystallizes in the monoclinic space group C2/m with a = 28.0447(19) Å, b = 4.0722(2) Å, c = 14.7350(9) Å, and β = 118.493(5)°. The structure of La(0.92)Bi(1.08)S3 is built of NaCl-type Bi2S5 blocks and BiS4 and LaS5 infinitely long chains, forming a compact three-dimensional framework with parallel tunnels. Optical spectroscopy and resistivity measurements reveal a semiconducting behavior with a band gap of ∼1 eV and activation energy for transport of 0.36(1) eV. Thermopower measurements suggest the majority carriers of La(0.92)Bi(1.08)S3 are electrons. Heat capacity measurements indicate no phase transitions from 2 to 300 K. Band structure calculations at the density functional theory level confirm the semiconducting nature and the indirect gap of La(0.92)Bi(1.08)S3.
新型硫族铋化物La(0.92)Bi(1.08)S3以单斜空间群C2/m结晶，a = 28.0447(19) Å，b = 4.0722(2) Å，c = 14.7350(9) Å，β = 118.493(5)°。La(0.92)Bi(1.08)S3的结构由NaCl型Bi2S5块以及BiS4和LaS5无限长链构成，形成了一个带有平行隧道的紧凑三维框架。光谱学和电阻率测量揭示出其具有约1 eV的带隙以及0.36(1) eV的输运激活能的半导体行为。热功率测量表明La(0.92)Bi(1.08)S3的多数载流子为电子。热容测量表明在2至300 K范围内没有相变。密度泛函理论水平的能带结构计算证实了La(0.92)Bi(1.08)S3的半导体性质和间接带隙。
