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Published on: May 18, 2011
Band-Gap Modulation of Nonlinear-Optical Fluorooxoborates by Controlling the F/B Ratios
Abudukadi Tudi1,2, Shujuan Han1, Zhihua Yang1
1Key Laboratory of Functional Materials and Devices for Special Environments , Xinjiang Technical Institute of Physics & Chemistry , and Xinjiang Key Laboratory of Electronic Information Materials and Devices , Chinese Acadmey of Sciences , 40-1 South Beijing Road , Urumqi 830011 , China.
Abstract:
A large band gap is an important prerequisite for deep-ultraviolet materials. Here we provide a strategy to adjust the band gaps by tuning the F/B ratios. By analyzing the molecular orbitals of fluorooxo-functional groups and the electronic structures of fluorooxoborates, we find that the fluorooxo-functional groups with high F/B ratio change the composition of the highest occupied and lowest unoccupied molecular orbitals and the corresponding valence-band maximum/conduction-band minimum.
