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

页码：557 / 562

页数：6

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