Conducting Boron Sheets Formed by the Reconstruction of the α-Boron (111) Surface

被引：33

作者：

Amsler, Maximilian ^{[1
]}

Botti, Silvana ^{[2
]}

Marques, Miguel A. L. ^{[2
]}

Goedecker, Stefan ^{[1
]}

机构：

[1] Univ Basel, Dept Phys, CH-4056 Basel, Switzerland

[2] Univ Lyon 1, Inst Lumiere Matiere, CNRS, UMR5306, F-69622 Villeurbanne, France

来源：

PHYSICAL REVIEW LETTERS | 2013年 / 111卷 / 13期

基金：

瑞士国家科学基金会;

关键词：

2-DIMENSIONAL BORON; AB-INITIO; ENERGY; APPROXIMATION; FABRICATION; GROWTH;

D O I：

10.1103/PhysRevLett.111.136101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the alpha-boron (111) surface. Novel reconstruction geometries were identified and carefully characterized in terms of structural and electronic properties. Our calculations predict the formation of a planar, monolayer sheet at the surface, which is responsible for conductive surface states. Furthermore, the isolated boron sheet is shown to be the ground state 2D structure in vacuum at a hole density of eta = 1/5 and is therefore a potential candidate as a precursor for boron nanostructures.

引用

页数：6

共 67 条

[61] CALCULATION OF SURFACE-ENERGY OF ALPHA-RHOMBOHEDRAL BORON [J].