Synthesis, Crystal Structure and Electronic Structure of Novel Semiconducting KCdAsS3

doi:10.14102/j.cnki.0254-5861.2011-1661

CORC > 化学研究所 > 中国科学院化学研究所

	Synthesis, Crystal Structure and Electronic Structure of Novel Semiconducting KCdAsS3
	Sun Bao-Hua 1,2; He Jian-Qiao 1,2; Bu Ke-Jun 1,2; Zhang Xian 1,3,4; Huang Fu-Qiang 1,3,4
刊名	CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
	2017-11-15
卷号	36 期号:11 页码:1791-1796
关键词	Thioarsenates Layered Structure Semiconductor
ISSN号	0254-5861
DOI	10.14102/j.cnki.0254-5861.2011-1661
英文摘要	A new compound of KCdAsS3 (M-r = 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 P2(1)/n with a = 5.9537(7), b = 16.633(3), c = 6.093(1) angstrom, beta = 90.781(3)degrees, V = 610.0(1) angstrom(3), Z = 4, D-c = 3.513 g/cm(3), mu(MoKa) = 10.52 mm(-1), F(000) = 592, R = 0.057 and wR = 0.136 for 899 observed reflections with I > 2 sigma(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.
语种	英语
出版者	CHINESE JOURNAL STRUCTURAL CHEMISTRY
WOS记录号	WOS:000415903300004
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/45167]
专题	中国科学院化学研究所
通讯作者	Zhang Xian; Huang Fu-Qiang
作者单位	1.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China 4.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China
推荐引用方式 GB/T 7714	Sun Bao-Hua,He Jian-Qiao,Bu Ke-Jun,et al. Synthesis, Crystal Structure and Electronic Structure of Novel Semiconducting KCdAsS3[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2017,36(11):1791-1796.
APA	Sun Bao-Hua,He Jian-Qiao,Bu Ke-Jun,Zhang Xian,&Huang Fu-Qiang.(2017).Synthesis, Crystal Structure and Electronic Structure of Novel Semiconducting KCdAsS3.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,36(11),1791-1796.
MLA	Sun Bao-Hua,et al."Synthesis, Crystal Structure and Electronic Structure of Novel Semiconducting KCdAsS3".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 36.11(2017):1791-1796.