第一性原理计算研究氧原子在磷烯表面吸附的结构和电子性质

PNSMI PNSMI

Original Research

First-principles investigation of structural and electronic properties of oxygen adsorbing phosphorene

Key Words：Phosphorene

Oxygen adsorption

Electronic structures

First-principles calculations

Volume 29, Issue 3 June 2019, Pages 316-321

https://doi.org/10.1016/j.pnsc.2019.03.015

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Abstract:

Two-dimensional (2D) phosphorene has been extensively studied for potential electronic and optoelectronic applications. It is easily oxidized by adsorbing oxygen in the air, exhibiting changed materials stability and properties. Yet the impact of oxygen concentrations on stability and electronic properties of oxygen adsorbing phosphorene has never been systematically investigated. In this article, the oxygen adsorbing phosphorene at diﬀerent oxygen concentrations are studied via ﬁrst-principles crystal structure searches. We considered stoichiometries of P₈O, P₁₆O₃, P₄O and P₈O₃, with both single-side and dual-side adsorption for selected case P₄O. The energetically stable structure of each stoichiometry is identiﬁed. It has been found that the band gaps show rather wide range change, strongly depending on the oxygen concentration. Interestingly, at the higher oxygen concentration the relatively low band gaps and small carrier eﬀective masses emerge, comparable with the pristine black phosphorus. This may be associated with the appearance of bridged PeOeP bonds as oxygen concentration increasing. The electronic properties are discussed in relation to structural features and chemical bonding.

关于作者：

Zhiqiang Wang^a, Dianlong Zhao^a, Shidong Yu^a, Zikai Nie^a, Yuwei Li^b, Lijun Zhang(张立军)^a

a. Key Laboratory of Automobile Materials of MOE and School of Materials Science and Engineering, Jilin University

b. North China Institute of Aerospace Engineering