Synthesis, crystal structure and optical properties of K2Cu2GeS4

被引：11
|
作者：
Sun, Baohua [1 ,2 ]
He, Jianqiao [1 ,2 ]
Zhang, Xian [3 ,4 ]
Bu, Kejun [1 ,2 ]
Zheng, Chong [5 ]
Huang, Fuqiang [1 ,3 ,4 ]
机构：
[1] Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China
[2] Univ Chinese Acad Sci, 19 Yuquan Rd, Beijing 100049, Peoples R China
[3] Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, 202 Chengfu Rd, Beijing 100871, Peoples R China
[4] Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, 202 Chengfu Rd, Beijing 100871, Peoples R China
[5] Northern Illinois Univ, Dept Chem & Biochem, De Kalb, IL 60115 USA
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2017年 / 725卷
基金：
美国国家科学基金会;
关键词：
Quaternary thiogermanate; Semiconductor; Layered structure; Intermediate band; PEROVSKITE NANOSHEETS; SOLVOTHERMAL SYNTHESES; EXFOLIATION; RB; NA; CHALCOGENIDES; HYDROXIDES; CHEMISTRY; TERNARY; OXIDES;
D O I：
10.1016/j.jallcom.2017.07.187
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A new compound K2Cu2GeS4 was successfully synthesized by using molten thiourea reactive flux method. The structure was determined by single crystal X-ray diffraction. The compound crystallizes in the monoclinic system of space group P2/c with a unit cell of a = 7.063 (3) angstrom, b = 5.435 (3) angstrom, c = 11.037 (6) angstrom and beta - 112.83 (3)degrees. The crystal structure of K2Cu2GeS4 is composed of defective anti-PbO like [Cu2GeS4](2) layers which are interleaved by K-1 cations. This compound is a semiconductor with an indirect band gap of 2.3 (1) eV, which is derived from optical absorption spectrum. First principles calculations reveal that K(2)Cu(2)GeS4 has interesting intermediate bands consisting of Ge-4s and S-3p orbitals. This new semiconductor is potentially suitable for solar photocatalytic and photoelectric applications. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：557 / 562
页数：6
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