Ab initio study on the structural characteristics of amorphous Zn2SnO4

Abstract

The structural characteristics of amorphous Zn2SnO4 were investigated using ab initio calculations in comparison with its crystalline phase. By amorphization, both the coordination number of Zn and the most probable bond length of Zn-O decreased, and the O-Zn-O angle distribution became broader. Meanwhile, the coordination number of Sn was almost unchanged, and the reducing tendency in the most probable bond length of Sn-O as well as the extent of broadening in the O-Sn-O angles were less distinct. The significant changes in Zn-O bonds by amorphization partly account for the higher crystallization temperature of Zn2SnO4 compared to its binary oxides. (C) 2013 AIP Publishing LLC.