Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC2N: A First-principles Study.

Feng Chen,Zhi-Qian Chen,Chunmei Li,Xun Hou,Li Fan

doi:10.3390/ma12101601

Abstract

Based on the monolayer BC2N structure, the structural, electronic and magnetic properties of 3d transition metal (TM) atoms (V, Cr, Mn, Fe, Co and Ni) adsorbed on the monolayer BC2N, are studied by using the first principle method. The results show that 3d transition metal atoms are stably adsorbed on the monolayer BC2N. The most stable adsorption sites for V, Cr, and Mn atoms are the hollow adsorption site (H) of BC2N, while the other 3d TM atoms (Fe, Co, Ni) are more readily adsorbed above the C atoms (Tc). The majority of TM atoms are chemically adsorbed on BC2N, whereas Cr and Mn atoms are physically adsorbed on BC2N. Except for Ni, most 3d transition metal atoms can induce the monolayer BC2N magnetization, and the spin-charge density indicated that the magnetic moments of the adsorption systems are mainly concentrated on the TM atoms. Moreover, the introduction of TM atoms can modulate the electronic structure of a single layer of BC2N, making it advantageous for spintronic applications, and for the development of magnetic nanostructures.

Highlights

Because of their peculiar electronic properties, two-dimensional materials have many excellent properties that are different from three-dimensional materials [1,2,3]
The stable structure, magnetic and electronic properties of 3d transition metal atoms adsorbed on a 4 × 4 monolayer BC2 N have been investigated by the first-principles method
The calculated results show that the transition metal atoms (V, Cr, Mn, Fe, Co, Ni) can stably adsorb on the monolayer BC2 N

Summary

Introduction

Because of their peculiar electronic properties, two-dimensional materials have many excellent properties that are different from three-dimensional materials [1,2,3]. Graphene-like materials, such as two-dimensional hexagonal boron nitride (h-BN), were successfully prepared [5], and its properties were studied theoretically and experimentally [6,7,8]. The spatial structure of monolayer h-BN and graphene was found, they are very similar, but their electronic structure is very different [9]. Since the B–C–N layered material family has been synthesized by chemical vapor deposition (CVD) [10,11], scientists have begun to study B–C–N materials theoretically and experimentally. Nozaki and Itoh et al researched the structure and properties of monolayer BC2 N by the semiclassical method [13]. Qin Li et al prepared hexagonal B–C–N nanocrystalline films by chemical vapor deposition [14]

Methods

Results

Conclusion