Quaternary Sulfide Ba6Zn6ZrS14: Synthesis, Crystal Structure, Band   Structure, and Multiband Physical Properties

doi:10.1002/chem.201304525

CORC > 北京大学 > 化学与分子工程学院

	Quaternary Sulfide Ba6Zn6ZrS14: Synthesis, Crystal Structure, Band Structure, and Multiband Physical Properties
	Zhang, Xian ; He, Jianqiao ; Chen, Wei ; Zhang, Ketian ; Zheng, Chong ; Sun, Junliang ; Liao, Fuhui ; Lin, Jianhua ; Huang, Fuqiang
刊名	chemistry a european journal
	2014
关键词	electronic structure solid-state structures sulfides zinc zirconium TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET ZIRCONIUM SULFIDES BA2ZNS3 PHOSPHOR CLUSTERS ZNS
DOI	10.1002/chem.201304525
英文摘要	Ba6Zn6ZrS14 was synthesized by a traditional salt-melt method with KI as flux. The pale yellow crystals of Ba6Zn6ZrS14 crystallize in the tetragonal space group I4/mcm with a=16.3481 (4)angstrom and c=9.7221(6)angstrom. The structure features unique one-dimensional parallel [Zn6S9](6-) and [ZrS5](6-) straight chains. The D-2h-symmetric [Zn6S9](6-) cluster serves as the building block of the [Zn6S9](6-) chains. A powder sample was investigated by X-ray diffraction, optical absorption, and photoluminescence measurements. The compound shows multiple-absorption character with three optical absorption edges around 1.78, 2.50, and 2.65eV, respectively, which are perfectly consistent with the results of first-principles calculations. Analysis of the density of states further revealed that the three optical absorption bands are attributable to the three S(3p(6))Zr(4d(0)) transitions due to the splitting of the Zr 4d orbitals in the D-4h crystal field. The multiband nature of Ba6Zn6ZrS14 also results in photocatalytic activity under visible-light irradiation and three band-edge emissions.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000335433500017&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Multidisciplinary; SCI(E); EI; PubMed; 10; ARTICLE; czheng@niu.edu; jhlin@pku.edu.cn; huangfq@pku.edu.cn; 20; 5977-5982; 20
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/312547]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Zhang, Xian,He, Jianqiao,Chen, Wei,et al. Quaternary Sulfide Ba6Zn6ZrS14: Synthesis, Crystal Structure, Band Structure, and Multiband Physical Properties[J]. chemistry a european journal,2014.
APA	Zhang, Xian.,He, Jianqiao.,Chen, Wei.,Zhang, Ketian.,Zheng, Chong.,...&Huang, Fuqiang.(2014).Quaternary Sulfide Ba6Zn6ZrS14: Synthesis, Crystal Structure, Band Structure, and Multiband Physical Properties.chemistry a european journal.
MLA	Zhang, Xian,et al."Quaternary Sulfide Ba6Zn6ZrS14: Synthesis, Crystal Structure, Band Structure, and Multiband Physical Properties".chemistry a european journal (2014).