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2005
Optical properties
D 6000
Syntheses, Band Structures and Optical Properties of Zn3B2O6 and KZn4B3O9.
The title compounds are synthesized by known high temperature solution reactions
22- 009 —
and their structures are determined by single crystal XRD. Zn3B2O6 crystallizes in the
monoclinic space group C2/c with Z = 8 and KZn4B3O9 in the monoclinic space group
P2/c with Z = 2. The UV/VIS diffuse reflection and fluorescence spectra of both compounds are given. DFT calculations show that both compounds are isolators with direct
band gaps. The calculated total and partial density of states indicate that the top valence
bands are contributions from the mixings of O-2p, B-2p and Zn-3d states and low conduction bands mostly originate from Zn-4s states. The B—O bonds are purely covalent
and Zn—O bonds are mostly ionic. The calculated optical response functions indicate
that these two compounds have light transmission widths from the near UV to the IR
region, and the average refractive indices are 1.41 and 1.39 for Zn3B2O6 and KZn4B3O9,
respectively. — (CHEN, D.-G.; CHENG*, W.-D.; WU, D.-S.; ZHANG, H.; ZHANG,
Y.-C.; GONG, Y.-J.; KAN, Z.-G.; Solid State Sci. 7 (2005) 2, 179-188; State Key Lab.
Struct. Chem., Fujian Inst. Res. Struct. Matter, Chin. Acad. Sci., Fujian, Fuzhou
350002, Peop. Rep. China; Eng.) — Schramke
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