Single crystal X-ray structure investigation of Cu2ZnSnSe4

The crystal structure of Cu2ZnSnSe4 (CZTSe) has been investigated using two types of structure models known as stannite and kesterite. The single crystal X-ray diffraction study has been performed for two CZTSe single crystals samples obtained by the Bridgman (I) and chemical transport reaction (II) methods. The best refinement was obtained for the model in the space group I-42m, which suggests that cooper and zinc atoms alternate in the d Wickoff position of the space group and statistically occupy it with equal probability.