不同构型下ZnO基稀磁半导体的第一性原理研究

First-Principles Study on ZnO-based Diluted Magnetic Semiconductors in Different Doping Configurations

针对5种不同构型下的ZnO基稀磁半导体特性展开研究,利用第一性原理对Co掺杂ZnO,Mn掺杂ZnO,以及(Co,Mn)共掺杂ZnO进行模拟计算,分析其电子结构及磁性。结果表明,Co掺杂ZnO的铁磁性随掺杂位置不同而变化,Mn掺杂ZnO表现出反铁磁性。而(Co,Mn)共掺杂ZnO由于掺杂原子间的相互作用,表现出铁磁性并且具有高于室温的局里温度,是一种理想的稀磁半导体材料。

By the simulation analysis of5different configurations of Co doped ZnO,Mn doped ZnO and(Co,Mn)co-doped ZnO,we investigated the electronic structure and ferromagnetism of the system by using first-principles calculations.It is found that Co doped ZnO performs both ferromagnetism and antiferromagnetism according to different configurations,while Mn doped ZnO performs antiferromagnetism,and the both of the Curie temperatures can not reach the room temperature.However,(Co,Mn)co-doped ZnO performs much better than above two.It performs ferromagnetism and has high Curie temperature,which makes it an ideal room temperature ferromagnetism in theory.