Oxidation Mechanism and Protection Strategy of Ultrathin Indium Selenide: Insight from Theory.
J Phys Chem Lett
; 8(18): 4368-4373, 2017 Sep 21.
Article
em En
| MEDLINE
| ID: mdl-28846423
ABSTRACT
Ultrathin indium selenide (InSe), as a newly emerging two-dimensional material with high carrier mobility and a broad absorption spectrum, has been the focus of current research. However, the long-term environmental instability of atomically thin InSe seriously limits its practical applications. To develop an effective strategy to protect InSe, it is crucial to reveal the degradation mechanism at the atomic level. By employing density functional theory and ab initio molecular dynamics simulations, we provide an in-depth understanding of the oxidation mechanism of InSe. The defect-free InSe presents excellent stability against oxidation. Nevertheless, the Se vacancies on the surface can react with water and oxygen in air directly and activate the neighboring In-Se bonds on the basal plane for further oxidation, leading to complete degradation of InSe into oxidation products of In2O3 and elemental Se. Furthermore, we propose an efficient strategy to repair the Se vacancies by thiol chemistry. In this way, the repaired surface can resist oxidation from oxygen and retain the original high electron mobility of pristine InSe simultaneously.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Phys Chem Lett
Ano de publicação:
2017
Tipo de documento:
Article
País de afiliação:
China
País de publicação:
EEUU
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ESTADOS UNIDOS
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ESTADOS UNIDOS DA AMERICA
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EUA
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UNITED STATES
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UNITED STATES OF AMERICA
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US
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USA