Chemical modifications and stability of phosphorene with impurities: a first principles study / Boukhvalov D. W.,Rudenko A. N.,Prishchenko D. A.,Mazurenko V. G.,Katsnelson M. I. // PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - 2015. - V. 17, l. 23. - P. 15209-15217.

ISSN/EISSN:

1463-9076 / 1463-9084

Type:

Article

Abstract:

We perform a systematic first-principles study of phosphorene in the presence of typical monovalent (hydrogen and fluorine) and divalent (oxygen) impurities. The results of our modeling suggest a decomposition of phosphorene into weakly bonded one-dimensional (1D) chains upon single- and double-side hydrogenation and fluorination. In spite of a sizable quasiparticle band gap (2.29 eV), fully hydrogenated phosphorene was found to be dynamically unstable. In contrast, complete fluorination of phosphorene gives rise to a stable structure, which is an indirect gap semiconductor with a band gap of 2.27 eV. We also show that fluorination of phosphorene from the gas phase is significantly more likely than hydrogenation due to the relatively low energy barrier for the dissociative adsorption of F-2 (0.19 eV) compared to H-2 (2.54 eV). At low concentrations, monovalent impurities tend to form regular atomic rows of phosphorene, though such patterns do not seem to be easily achievable due to high migration barriers (1.09 and 2.81 eV for H-2 and F-2, respectively). Oxidation of phosphorene is shown to be a qualitatively different process. Particularly, we observe instability of phosphorene upon oxidation, leading to the formation of disordered amorphous-like structures at high concentrations of impurities.

Author keywords:

LAYER BLACK PHOSPHORUS; FUNCTIONALIZATION; SEMICONDUCTOR; TRANSISTORS; GRAPHENE; MOBILITY

DOI:

10.1039/c5cp01901j

Web of Science ID:

ISI:000355632900018

Соавторы в МНС:

Другие поля

Поле	Значение
Publisher	ROYAL SOC CHEMISTRY
Address	THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Language	English
EISSN	1463-9084
Keywords-Plus	LAYER BLACK PHOSPHORUS; FUNCTIONALIZATION; SEMICONDUCTOR; TRANSISTORS; GRAPHENE; MOBILITY
Research-Areas	Chemistry; Physics
Web-of-Science-Categories	Chemistry, Physical; Physics, Atomic, Molecular \& Chemical
Author-Email	danil@hanyang.ac.kr
ResearcherID-Numbers	Katsnelson, Mikhail/D-4359-2012 Boukhvalov, Danil/F-7517-2017 Rudenko, Alexander/E-2737-2017
Funding-Acknowledgement	European Union {[}604391]; Ministry of Education and Science of the Russian Federation {[}16.1751.2014/K]
Funding-Text	The authors acknowledge support from the European Union Seventh Framework Programme under Grant Agreement No. 604391 Graphene Flagship and from the Ministry of Education and Science of the Russian Federation, Project N 16.1751.2014/K.
Number-of-Cited-References	46
Usage-Count-Last-180-days	11
Usage-Count-Since-2013	104
Journal-ISO	Phys. Chem. Chem. Phys.
Doc-Delivery-Number	CJ6VK