Effect of the [Ba2BO3F]∞ Layer on the Band Gap: Synthesis, Characterization, and Theoretical Studies of BaZn2B2O6•nBa2BO3F (n=0, 1, 2)

被引：20

作者：

Wu, Hongping ^{[1
]}

Su, Xin ^{[1
,2
]}

Han, Shujuan ^{[1
]}

Yang, Zhihua ^{[1
]}

Pan, Shilie ^{[1
]}

机构：

[1] Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China

[2] Univ Chinese Acad Sci, Beijing 100049, Peoples R China

来源：

INORGANIC CHEMISTRY | 2016年 / 55卷 / 10期

基金：

中国国家自然科学基金;

关键词：

NONLINEAR-OPTICAL MATERIAL; CONGRUENTLY MELTING COMPOUND; CRYSTAL-STRUCTURE; BORATE CRYSTALS; BO4; TETRAHEDRA; GENERATION; GROWTH; EDGE;

D O I：

10.1021/acs.inorgchem.6b00300

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Two new zincoborate fluorides with the common formula BaZn2B2O6 center dot nBa(2)BO(3)F (n = 1, 2) have been successfully synthesized for the relationship study between the band gaps and crystal structures in zinc-containing borate fluorides. Ba3Zn2B3O9F with n = 1 in the common formula belongs to the orthorhombic space group Pnrrza (No. 20), and Ba5Zn2B4O12F2 with n = 2 in the common formula crystallizes in the monoclinic space group C2/c (No. 62). They can'both be seen as compounds with the n[Ba2BO3F](infinity) (n = 1 or 2) layer inserted in the structure of BaZn2B2O6. UV-vis-near-IR diffuse-reflectance spectra show that the band gaps of BaZn(2)B(2)O(6 center dot)nBa(2)BO(3)F (n = 0, 1, 2) gradually increase with more [Ba2BO3F], layers inserted. The first-principles calculation indicates that the inserted n[Ba2BO3](infinity) layers spectra, thermal behaviors, and refractive indices of these compounds are also studied.

引用

页码：4806 / 4812

页数：7

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