半导体ZnS:Co的电子结构与磁性研究

Electronic Structure and Magnetic Properties of Co-Doped ZnS with Zinc Blende Structure

摘要:

采用基于密度泛函理论的第一性原理方法，研究了闪锌矿结构Co掺杂ZnS体系的电子结构和磁性。通过计算掺杂后组态的几何参数、形成能、磁矩、电子态密度以及电荷密度，发现单个Co原子掺杂，替换超晶胞(2×2×2)中心的Zn 原子后体系形成能小于0，可以实现掺杂，且在费米能级处出现自旋极化现象，体系具有半金属特性。通过对2个Co原子的掺杂情况的计算，发现Co-S-Co反铁磁耦合、 Co-S-Zn-S-Co铁磁耦合时体系最稳定，同时解释了Co掺杂ZnS体系的铁磁性产生机理。

Abstract:

The electronic structure and magnetic properties of Co-doped ZnS (zinc blende) were studied with the first-principle method using PW91 within the generalized gradient approximation (GGA) for exchange-correlation. Geometric parameters, formation energies, magnetic moments, density of states, and electron charge densities were investigated. It is found that the formation energy is less than 0 as one Co atom is doped into the middle of the super cell (2×2×2), which indicates that this structure is stable for Co-doping. And the density of states (DOS) near to the Fermi leVel (EF) indicates the presence of a half-metallic character which is caused by p-d hybridization between the Co 3d and S 3p. When two Co atoms are doped into the ZnS (zinc blende), antiferromagnetic (AFM) state is the most stable configuration in the system of Co-S-Co. But in the case of Co-S-Zn-S-Co, the most stable configuration is ferromagnetic (FM) state