Planar borophene functionalized by transition metals

By Andy Massey on August 3, 2017

Can the adsorption of transition metals functionalize the novel 2D material borophene for nanoelectronic applications? In a recent Journal of Physics: Condensed Matter paper, Alvarez-Quiceno et al. perform a systematic first-principles investigation aimed at answering this question. They discuss their findings below:

In recent years, there has been a rapid increase in the research and development of non-graphene 2D materials because of their promising properties and possible applications in crucial fields such as spintronics, optoelectronics, and information technology. An important recent advance in 2D materials was the synthesis and characterization of borophene (a 2-dimensional monolayer of boron) supported on a Ag(111) surface. This experimental result boosted researches aiming to refine knowledge of the mechanical, optical, electronic and magnetic properties of borophene. In 2016, a study showed that the electronic and magnetic properties of buckled borophene can be tuned by adsorption of 3d transition metals. However, a newer research indicated that the buckled borophene can be oxidized resulting in a planar configuration with ordered vacancy distribution, which is more stable and inert.

Figure 1: Transition metal (TM) atom and TM array adsorbed on freestanding and Ag(111)-surface supported Β12-borophene. Boron, transition metal, and silver atoms are represented in orange, purple, and silver, respectively. The simulation supercell of each structure is delimited by black filled lines. Figure from J. Phys.: Condens. Matter 29 305302 © Copyright 2017 IOP Publishing

In our recent paper, we performed a systematic study based on ab initio calculations of electronic and magnetic properties induced by 3d, 4d, and 5d transition metals adsorbed on the stable planar borophene (Β12 phase). Our calculations indicated that 3d adatoms present strong exchange-coupling and large magnetization, while 4d and 5d transition metals show weak magnetic response due to more localized d-orbitals. Studying the magnetic interaction between TMs, we verified that VIB atoms show direct exchange, while VIIB and Fe adatoms show 2p(boron)-mediated indirect exchange.

In the last part of the study, considering a transition metal array arrangement, Ru and Os also show direct exchange effects. Thus, we demonstrate that the electronic and magnetic properties of Β12-borophene can be effectively tuned by adsorption of 3d, 4d, and 5d adatoms. Our results have great potential to be used in further development of technology based on borophene, such as spintronics and nanoelectronics.

About the authors

From left to right: Adalberto Fazzio, Gabriel R. Schleder, Juan C. Alvarez-Quiceno, Enesio
Marinho Jr.

Juan Camilo Alvarez-Quiceno is a PhD fellow in Physics at Universidade Federal do ABC, Santo Andre, Brazil. Alvarez-Quiceno holds his Master Degree from the same university and his graduation at Universidad de Antioquia, Colombia. His research interests include to investigate the electronic and magnetic properties of 3D and 2D-materials, including FeGa3 and borophene, by ab initio calculations based on density functional
theory.

Gabriel Ravanhani Schleder is a Master Degree fellow in Nanoscience and Advanced Materials at Universidade Federal do ABC, Santo Andre, Brazil. His research interests are in condensed matter physics, focused mainly in big-data-driven materials science, self-healing nanocomposites, and ab initio calculations based on density functional theory.

Enesio Marinho Jr. is a PhD fellow in Nanoscience and Advanced Materials at Universidade Federal do ABC, Santo Andre, Brazil. His professional interests comprise researches in solid state physics, with emphasis on first-principle calculations based on density functional theory for investigating semiconductors, such as metal oxides used in photoelectrochemical cells.

Adalberto Fazzio is a Senior National Visiting Professor at Universidade Federal do ABC, Santo Andre, Brazil. Also, Prof. Fazzio is director of National Laboratory of Nanotecnology (LNNano)/CNPEM, at Campinas, Brazil. His research interests are mainly focused on the understanding of the electronic and structural properties of solids and clusters.

This work is licensed under a Creative Commons Attribution 3.0 Unported License