Electronic and Magnetic Properties of Rare-Earth Metals Doped ZnO Monolayer

Kun Zhang,Wei Cai,Xiaohua Tian,Dianshuang Xu,Changlong Tan

doi:10.1155/2015/329570

Abstract

The structural, electronic, and magnetic properties of rare-earth metals doped ZnO monolayer have been investigated using the first-principles calculations. The induced spin polarization is confirmed for Ce, Eu, Gd, and Dy dopings while the induced spin polarization is negligible for Y doping. The localizedfstates of rare-earth atoms respond to the introduction of a magnetic moment. ZnO monolayer undergoes transition from semiconductor to metal in the presence of Y, Ce, Gd, and Dy doping. More interestingly, Eu doped ZnO monolayer exhibits half-metallic behavior. Our result demonstrates that the RE-doping is an efficient route to modify the magnetic and electronic properties in ZnO monolayer.

Highlights

ZnO is a wide band gap II–VI semiconductor which has several favorable properties, such as wide band gap, good transparency, and large exciton binding energy
The results show that electronic and magnetic properties of ZnO monolayer can be modified by such doping
The band structure and density of states (DOS) of the pristine ZnO monolayer are calculated after structural optimization and present in Figures 1(b) and 1(c), respectively

Summary

Introduction

ZnO is a wide band gap II–VI semiconductor which has several favorable properties, such as wide band gap, good transparency, and large exciton binding energy. It has been used for solar cells, light emitting devices, and transparent electrodes [1,2,3,4,5,6,7,8,9]. Tusche et al were the first to synthesize twomonolayer-thick ZnO(0001) films deposited on a Ag(111) surface, where Zn and O atoms are arranged in planar sheet like in the hexagonal BN monolayer [21]. Graphenelike honeycomb structures of ZnO have been successfully prepared on Pd(111) substrate [22]

Methods

Results

Conclusion