ic6b00300_si_003.pdf (1.33 MB)
Effect of the [Ba2BO3F]∞ Layer on the Band Gap: Synthesis, Characterization, and Theoretical Studies of BaZn2B2O6·nBa2BO3F (n = 0, 1, 2)
journal contribution
posted on 2016-04-27, 16:18 authored by Hongping Wu, Xin Su, Shujuan Han, Zhihua Yang, Shilie PanTwo new zincoborate
fluorides with the common formula BaZn2B2O6·nBa2BO3F (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 Pnma (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]∞ (n = 1 or 2)
layer inserted in the structure of BaZn2B2O6. UV–vis–near-IR diffuse-reflectance spectra
show that the band gaps of BaZn2B2O6·nBa2BO3F (n = 0, 1, 2) gradually increase with more [Ba2BO3F]∞ layers inserted. The first-principles calculation
indicates that the inserted n[Ba2BO3F]∞ layers play a positive effect in increasing the band gaps of zincoborate
fluorides. Furthermore, the IR spectra, thermal behaviors, and refractive
indices of these compounds are also studied.