Grain boundary in phosphorene and its unique roles on C and O doping

International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University - Zhengzhou, 450001, China

^(b) jiayu@zzu.edu.cn

Received: 13 December 2014
Accepted: 9 February 2015

Abstract

First-principles calculations are performed to determine the structures of grain boundary (GB) in 2D phosphorene and two typical GBs have been predicted: A-GB and Z-GB defects. The effects of a single substitutional C (O) dopant atom on the energetics and electronic properties were further investigated. Our results indicate that the grain boundary region is reactive and C or O impurity atoms prefer to be incorporated into the GB region atoms instead of the phosphorene bulk region. Particularly, it was found that the formation of along the GBs is an exothermic process. Furthermore, both C and O doping inside the grain boundary defects give rise to magnetism in phosphorene. The band structures are also dramatically tuned by the C (O) doping. The study suggests that GBs in 2D phosphorene provide an accessible structure such that the electronic and magnetic properties can be effectively tailored by C or O doping.