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Synthesis, Crystal Structure and Electronic Structure of Novel Semiconducting KCdAsS3
Sun Bao-Hua; He Jian-Qiao; Bu Ke-Jun; Zhang Xian; Huang Fu-Qiang
2017
发表期刊CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN0254-5861
卷号36期号:11页码:1791
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.
DOI10.14102/j.cnki.0254-5861.2011-1661
WOS记录号WOS:000415903300004
引用统计
文献类型期刊论文
条目标识符http://ir.sic.ac.cn/handle/331005/26629
专题中国科学院上海硅酸盐研究所
作者单位1.[Sun Bao-Hua
2.He Jian-Qiao
3.Bu Ke-Jun
4.Zhang Xian
5.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China
6.[Sun Bao-Hua
7.He Jian-Qiao
8.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
9.[Zhang Xian
10.Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
11.[Zhang Xian
12.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China
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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.
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.
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.
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