Abstract
A new two-dimensional (2D) antiferromagnetic semiconducting boron structure, named as M-B28, is predicted using ab initio evolutionary structure searching. First-principles calculations show that M-B28 has a lower energy than other 2D magnetic boron structures and is dynamically stable. The unpaired electrons from the caps of B26 clusters lead to magnetism in M-B28, while making its highest valence band flat and isolated. The Néel temperature and mechanical properties of M-B28 are evaluated with the Ising model and strain-stress method, respectively, revealing a transition temperature of 32 K and the ideal strengths of 43.7 N/m along x direction and 38.5 N/m along y direction.
Highlights
Since the discovery of graphene,[1] two-dimensional (2D) materials have received wide research attention due to their abundance of properties and funtionalities.[2,3,4,5] The neighboring elements of C, e.g., B,6,7 Si,[8,9] P,10,11 Ge,[12,13,14] and Sn,[15] can be synthesized into monoatomic layered structures, which are termed as Xenes with X the name of the elements.[16]
The GGAPBE calculations for M-B28 revealed the existence of nonmagnetic (NM) and AFM states
The results show that AFM ordering is the ground state of M-B28
Summary
Since the discovery of graphene,[1] two-dimensional (2D) materials have received wide research attention due to their abundance of properties and funtionalities.[2,3,4,5] The neighboring elements of C, e.g., B,6,7 Si,[8,9] P,10,11 Ge,[12,13,14] and Sn,[15] can be synthesized into monoatomic layered structures, which are termed as Xenes with X the name of the elements.[16]. It was suggested theoretically that borophene, monoatomic layered structures of boron constituted with mixed triangular and hexagonal motifs are metallic.[28–30]. In M-boron, the pz orbital of the polar atoms of constituting B20 cages contribute to the flat highest valence band and induce magnetism. Such AFM semiconductors are extremely significant for the realization of semiconductor spintronics.[32]. A novel structure called 19-P6/mmm borophene was reported, with its auxetic and magnetic properties.[33]. In this work, another 2D magnetic boron material is proposed. The origin of magnetism and the mechanical properties are investigated and discussed
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