Oxygen Defects in Phosphorene

被引：538

作者：

Ziletti, A. ^{[1
]}

Carvalho, A. ^{[2
,3
]}

Campbell, D. K. ^{[4
]}

Coker, D. F. ^{[1
,5
]}

Neto, A. H. Castro ^{[2
,3
,4
]}

机构：

[1] Boston Univ, Dept Chem, Boston, MA 02215 USA

[2] Natl Univ Singapore, Ctr Adv Mat 2D, Singapore 117546, Singapore

[3] Natl Univ Singapore, Graphene Res Ctr, Singapore 117546, Singapore

[4] Boston Univ, Dept Phys, Boston, MA 02215 USA

[5] Univ Freiburg, Freiburg Inst Adv Studies FRIAS, D-79104 Freiburg, Germany

来源：

PHYSICAL REVIEW LETTERS | 2015年 / 114卷 / 04期

基金：

美国国家科学基金会; 新加坡国家研究基金会;

关键词：

BLACK PHOSPHORUS; SURFACE; SEMICONDUCTOR; TRANSPORT;

D O I：

10.1103/PhysRevLett.114.046801

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Surface reactions with oxygen are a fundamental cause of the degradation of phosphorene. Using first-principles calculations, we show that for each oxygen atom adsorbed onto phosphorene there is an energy release of about 2 eV. Although the most stable oxygen adsorbed forms are electrically inactive and lead only to minor distortions of the lattice, there are low energy metastable forms which introduce deep donor and/or acceptor levels in the gap. We also propose a mechanism for phosphorene oxidation involving reactive dangling oxygen atoms and we suggest that dangling oxygen atoms increase the hydrophilicity of phosphorene.

引用

页数：5