关键词: ZnS(111)表面, 第一性原理, 电子结构, 稀磁半导体

Abstract: With first-principles method based on density functional theory, we studied structural, electronic, and magnetic properties of ZnS(111) surfaces monodoped and bidoped with Mn atoms. In monodoped configuration, the most energetically favorable location of Mn incorporated into ZnS(111) surfaces is in the first Zn atomic layer. Total magnetic moment depends on local structure of Mn atom. In bidoped configuration, short-range ferromagnetism can be explained with existence of strong p-d hybridization between Mn atom and its nearest neighboring S atoms. A Curie temperature of 469 K higher than room temperature is evaluated. Interaction between doping Mn atoms and host semiconductors is major reason for generation of spin polarization. It shows a prospecting prediction for further study of diluted magnetic semiconductors which may be useful in technological application.

Key words: ZnS(111) surfaces, first-principles methods, electronic structure, diluted magnetic semiconductor