Abstract
Abstract
In this work, new d
0 magnetic materials are developed by doping boron phosphide (BP) monolayers with alkali (Li, Na, and K) and alkaline earth (Be, Mg, and Ca) metals. First-principles calculations confirm the good dynamical and thermal stability of the pristine monolayer. This two-dimensional model is intrinsically a non-magnetic semiconductor with a band gap of 0.90/1.36 eV, as calculated by the PBE/HSE06 functional. B-P chemical bonds are predominantly covalent, generated by electronic hybridization with a small portion of the ionic character formed by the charge transfer from the B atom to the P atom. Doping with Li, Be, and Mg on the B sublattice preserves the non-magnetic nature, causing either a considerable reduction of the band gap or metallization. Meanwhile, the monolayer is significantly magnetized with a total magnetic moment between 0.94 and 3.86 µ
B
in the remaining cases. Herein, magnetic properties are primarily produced by p orbitals of impurities and their neighboring host atoms, whereas Ca-3d orbitals also contribute to the magnetism of Ca-doped systems. Moreover, the doping process enables the emergence of either half-metallic or magnetic semiconductors in the BP monolayer to get prospective d
0 magnetic materials and generate spin current. The results presented herein demonstrate the effectiveness of doping with alkali and alkaline earth metals to obtain magnetized BP monolayers with feature-rich electronic properties, such that the doped systems can be recommended for applications in nano spintronic devices.
Subject
Surfaces, Coatings and Films,Acoustics and Ultrasonics,Condensed Matter Physics,Electronic, Optical and Magnetic Materials
Reference51 articles.
1. Semiconductor nanowires and nanotubes;Law;Annu. Rev. Mater. Res.,2004
2. Computational methods for 2d materials: discovery, property characterization and application design;Paul;J. Phys.: Condens. Matter,2017
3. Recent developments in emerging two-dimensional materials and their applications;Khan;J. Mater. Chem.,2020
4. Electronics based on two-dimensional materials;Fiori;Nat. Nanotechnol.,2014
5. Recent advances in 2D lateral heterostructures;Wang;Nano-Micro Lett.,2019