阳离子对氟氧硼酸盐 ABOF（A = 碱金属和混合碱金属）晶体结构和带隙的调制。
Cation Modulation on the Crystal Structure and Band Gap of Fluorooxoborates ABOF (A = Alkali and Mixed Alkali Metal).
机构信息
CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics and Chemistry , CAS; Xinjiang Key Laboratory of Electronic Information Materials and Devices , 40-1 South Beijing Road , Urumqi 830011 , China.
Center of Materials Science and Optoelectronics Engineering , University of Chinese Academy of Sciences , Beijing 100049 , China.
出版信息
Inorg Chem. 2019 Oct 7;58(19):13411-13417. doi: 10.1021/acs.inorgchem.9b02307. Epub 2019 Sep 18.
By using cation modulation strategy, a series of fluorooxoborates ABOF (A = alkali and mixed alkali metal) were designed and successfully obtained via open high-temperature solid-state method for the first time, and single-crystal X-ray diffractions were used to determine their structures. The isolated BOF benzene-like ring structure in the title compounds is beneficial to obtain short ultraviolet absorption edge (<190 nm), which was confirmed by the UV-vis-NIR diffuse reflectance spectra. Owing to the cation size effect, there are some subtle differences in the alignment of the anionic groups. In addition, theoretical calculations were carried out to understand their electronic structures and optical properties.
通过使用阳离子调制策略，首次通过开放式高温固态法设计并成功获得了一系列氟氧硼酸盐 ABOF（A = 碱金属和混合碱金属），并通过单晶 X 射线衍射确定了它们的结构。标题化合物中分离出的 BOF 苯环结构有利于获得短的紫外吸收边缘（<190nm），这一点通过紫外-可见-近红外漫反射光谱得到了证实。由于阳离子尺寸效应，阴离子基团的排列存在一些细微差异。此外，还进行了理论计算以了解它们的电子结构和光学性质。
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