Design of a new family of inorganic compounds Ae2F2SnX3 (Ae = Sr, Ba; X = S, Se) using rock salt and fluorite 2D building blocks.
Design of a new family of inorganic compounds Ae2F2SnX3 (Ae = Sr, Ba; X = S, Se) using rock salt and fluorite 2D building blocks.
复制标题
DOI：
10.1021/ic051592v
复制
发表时间：
2006-01
影响因子：
4.6
通讯作者：
H. Kabbour;L. Cario;M. Danot;A. Meerschaut
中科院分区：
文献类型：
--
作者：
H. Kabbour;L. Cario;M. Danot;A. Meerschaut
我们可以从已知的岩盐和萤石类型的二维结构单元的堆叠中预测一个新的化合物家族Ae（2）F（2）SnX（3）（Ae = Sr，Ba; X = S，Se）的结构。用高温陶瓷法合成了Ba（2）F（2）SnS（3）、Ba（2）F（2）SnSe（3）、Sr（2）F（2）SnS（3）和Sr（2）F（2）SnSe（3）四种化合物。X射线粉末衍射图的结构修正证实了结构预测，并显示出良好的准确性。四种化合物的结构是由萤石[Ae（2）F（2）]（Ae = Sr，Ba）和变形岩盐[SnX（3）]（X = S，Se）二维结构单元交替堆积而成。如能带结构计算所示，这些块分别表现为电荷库和电荷受体。Sr（2）F（2）SnS（3）和Ba（2）F（2）SnS（3）是透明的，光学带隙分别为3.06和3.21 eV。然而，通过在Ba（2）F（2）SnS（3）中每La替换Ba来获得透明导体的尝试是不成功的。
We could predict the structure of a new family of compounds Ae(2)F(2)SnX(3) (Ae = Sr, Ba; X = S, Se) from the stacking of known 2D building blocks of the rock salt and fluorite types. With a high-temperature ceramic method we have then succeeded to synthesize the four compounds Ba(2)F(2)SnS(3), Ba(2)F(2)SnSe(3), Sr(2)F(2)SnS(3), and Sr(2)F(2)SnSe(3). The structure refinements from X-ray powder diffraction patterns have confirmed the structure predictions and showed their good accuracy. The structure of the four compounds results from the alternated stacking of fluorite [Ae(2)F(2)] (Ae = Sr, Ba) and distorted rock salt [SnX(3)] (X = S, Se) 2D building blocks. As shown by band structure calculations, these blocks behave as a charge reservoir and a charge acceptor, respectively. Sr(2)F(2)SnS(3) and Ba(2)F(2)SnS(3) are transparent with optical gaps of 3.06 and 3.21 eV, respectively. However, an attempt to obtain a transparent conductor by substituting Ba per La in Ba(2)F(2)SnS(3) was unsuccessful.