Phosphorene oxides: Bandgap engineering of phosphorene by oxidation

被引：181

作者：

Ziletti, A. ^{[1
]}

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

Trevisanutto, P. E. ^{[2
,3
]}

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

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

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

来源：

PHYSICAL REVIEW B | 2015年 / 91卷 / 08期

基金：

新加坡国家研究基金会; 美国国家科学基金会;

关键词：

BRILLOUIN-ZONE INTEGRATIONS; BLACK PHOSPHORUS; DERIVATIVE DISCONTINUITIES; PHOSPHINE OXIDES; SPECTRA; RAMAN; GAPS; P2O5; ENERGIES; STATE;

D O I：

10.1103/PhysRevB.91.085407

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We show that oxidation of phosphorene can lead to the formation of a new family of planar (two-dimensional) and tubular (one-dimensional) oxides and suboxides, most of them insulating. This confers to black phosphorus a native oxide that can be used as barrier material and protective layer. Furthermore, the bandgap of phosphorene oxides depends on the oxygen concentration, suggesting that controlled oxidation can be used as a means to engineer the bandgap. For the oxygen saturated composition, P2O5, both the planar and tubular phases have a large bandgap energy of about 8.5 eV and are transparent in the near UV. These two forms of phosphorene oxides are predicted to have the same formation enthalpy as O'-P2O5, the most stable of the previously known forms of phosphorus pentoxide.

引用

页数：10

共 58 条

[31] Screened hybrid density functionals for solid-state chemistry and physics [J].