Synthesis, Crystal Structure and Electronic Structure of Novel Semiconducting KCdAsS3
孙宝华;贺剑桥;卜克军;张弦;黄富强
a (State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China)
b (University of Chinese Academy of Sciences, Beijing 100049, China)
c (Beijing National Laboratory for Molecular Sciences and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and
Molecular Engineering, Peking University, Beijing 100871, China)
Synthesis, Crystal Structure and Electronic Structure of Novel Semiconducting KCdAsS3
SUN Bao-Hua;HE Jian-Qiao;BU Ke-Jun;ZHANG Xian;HUANG Fu-Qiang
a (State Key Laboratory of High Performance Ceramics and Superfine Microstructure,Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China)
b (University of Chinese Academy of Sciences, Beijing 100049, China)
c (Beijing National Laboratory for Molecular Sciences and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and
Molecular Engineering, Peking University, Beijing 100871, China)
A new compound of KCdAsS3 (Mr = 322.60) was successfully synthesized using thiourea reactive flux method. The crystal structure was determined by single-crystal X-ray diffraction. The title compound crystallizes in a monoclinic system of space group P21/n with a = 5.9537(7), b = 16.633(3), c = 6.093(1) Å, = 90.781(3), V = 610.0(1) Å3, Z = 4, Dc = 3.513 g/cm3, (MoKα) = 10.52 mm−1, F(000) = 592, R = 0.057 and wR = 0.136 for 899 observed reflections with I > 2σ(I). The crystal structure of KCdAsS3 features [CdAsS3] layers, which are separated by K+ ions. First-principles calculations show that KCdAsS3 is an indirect band gap semiconductor with a band gap of 2.3 eV. The novel layered compound of tetrahedra CdS4 and pyramids AsS3 is potentially useful for photoluminescent, photocatalytic and photoelectric applications.
A new compound of KCdAsS3 (Mr = 322.60) was successfully synthesized using thiourea reactive flux method. The crystal structure was determined by single-crystal X-ray diffraction. The title compound crystallizes in a monoclinic system of space group P21/n with a = 5.9537(7), b = 16.633(3), c = 6.093(1) Å, = 90.781(3), V = 610.0(1) Å3, Z = 4, Dc = 3.513 g/cm3, (MoKα) = 10.52 mm−1, F(000) = 592, R = 0.057 and wR = 0.136 for 899 observed reflections with I > 2σ(I). The crystal structure of KCdAsS3 features [CdAsS3] layers, which are separated by K+ ions. First-principles calculations show that KCdAsS3 is an indirect band gap semiconductor with a band gap of 2.3 eV. The novel layered compound of tetrahedra CdS4 and pyramids AsS3 is potentially useful for photoluminescent, photocatalytic and photoelectric applications.
Supported by the National Key Research and Development Program (No. 2016YFB0901600), Science and Technology Commission of Shanghai (No. 16JC1401700 and16ZR1440500) and NNSFC (Nos. 11404358 and 51402341)
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