Synthesis, Crystal and Electronic Structure of Layered AMSb Compounds (A = Rb, Cs; M = Zn, Cd)

Bryan Owens-Baird; Lin-Lin Wang; Shannon Lee; Kirill Kovnir

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Synthesis, Crystal and Electronic Structure of Layered AMSb Compounds (A = Rb, Cs; M = Zn, Cd)

机译：层状AMSB化合物的合成，晶体和电子结构（A = RB，CS; M = Zn，CD）

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摘要

Synthesis, crystal structure, thermal stability, and electronic band structure of four new metal antimonides AMSb (A = Rb, Cs; M = Zn, Cd) are reported. CsZnSb and RbZnSb crystallize in the hexagonal ZrBeSi structure type, in a P6_3/mmc space group (no. 194, Z = 2) and unit cell dimensions of a = 4.5588(2)/4.5466(4) ? and c = 11.9246(6)/ 11.0999(10) ?. CsCdSb and RbCdSb crystallize in the tetragonal PbFCl structure type in a P4/nmm space group (no. 129; Z = 2) and unit cell parameters of a = 4.8884(5)/4.8227(3) ? and c = 8.8897(9)/ 8.5492(7) ?. All four compounds are air- and water-sensitive and are shown through DSC measurements to decompose between 975 K and 1060 K. Analysis of the calculated electronic band structure shows that the Zn-containing antimonides are topologically trivial narrow bandgap semiconductors, whereas Cd-containing compounds exhibit a band inversion along Γ-Z direction.

机译：报道了四种新型金属锑化物AMSb（A=Rb，Cs；M=Zn，Cd）的合成、晶体结构、热稳定性和电子能带结构。CsZnSb和RbZnSb在P6_3/mmc空间群（编号194，Z=2）中以六方ZrBeSi结构类型结晶，晶胞尺寸为a=4.5588（2）/4.5466（4）？c=11.9246（6）/11.0999（10）？。CsCdSb和RbCdSb在P4/nmm空间群（第129位；Z=2）中以四方PbFCl结构类型结晶，单位晶胞参数a=4.8884（5）/4.8227（3）？c=8.8897（9）/8.5492（7）？。所有四种化合物都对空气和水敏感，通过DSC测量显示，它们在975 K和1060 K之间分解。对计算出的电子能带结构的分析表明，含锌的锑化物是拓扑结构简单的窄带隙半导体，而含镉的化合物沿Γ-Z方向呈现出带反转。

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来源
《Zeitschrift fur Anorganische und Allgemeine Chemie》 |2020年第14期|共7页
作者
Bryan Owens-Baird; Lin-Lin Wang; Shannon Lee; Kirill Kovnir;
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作者单位

Department of Chemistry Iowa State University Ames Iowa 50011 USA;

Ames Laboratory U.S. Department of Energy Ames Iowa 50011 USA;

Department of Chemistry Iowa State University Ames Iowa 50011 USA;

Department of Chemistry Iowa State University Ames Iowa 50011 USA;

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原文格式 PDF
正文语种 eng
中图分类化学;
关键词
Antimonides; Crystal structure; Antimony; Electronic structure; Band inversion;

机译：锑化物;晶体结构;锑;电子结构;乐队反演;

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Synthesis, Crystal and Electronic Structure of Layered AMSb Compounds (A = Rb, Cs; M = Zn, Cd)

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