Atomic-scale mechanisms of defect- and light-induced oxidation and degradation of InSe

Layered indium selenide (InSe), a new two-dimensional (2D) material with a hexagonal structure and semiconducting characteristics, is gaining increasing attention owing to its intriguing electronic properties. Here, by using first-principles calculations, we reveal that perfect InSe possesses high c...

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Bibliographic Details
Published in:Journal of materials chemistry. C, Materials for optical and electronic devices Materials for optical and electronic devices, 2018, Vol.6 (3), p.518-525
Main Authors: Kistanov, Andrey A., Cai, Yongqing, Zhou, Kun, Dmitriev, Sergey V., Zhang, Yong-Wei
Format: Article
Language:English
Subjects:
Atomic structure
Boron nitride
First principles
Hydroxyl groups
Illumination
Light
Molybdenum disulfide
Oxidation
Photodegradation
Selenium
Splitting
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Summary:Layered indium selenide (InSe), a new two-dimensional (2D) material with a hexagonal structure and semiconducting characteristics, is gaining increasing attention owing to its intriguing electronic properties. Here, by using first-principles calculations, we reveal that perfect InSe possesses high chemical stability against oxidation, superior to MoS 2 . However, the presence of intrinsic Se vacancy (V Se ) and light illumination can markedly affect its surface activity. In particular, the excess electrons associated with the exposed In atoms at the V Se site under illumination are able to remarkably reduce the dissociation barrier of O 2 to ∼0.2 eV. Moreover, under ambient conditions, the splitting of O 2 enables the formation of substitutional (apical) oxygen atomic species, which further cause the trapping and subsequent rapid splitting of H 2 O molecules and ultimately the formation of hydroxyl groups. Our findings uncover the causes and underlying mechanisms of InSe surface degradation via defect-photo-promoted oxidations. Such results will be beneficial in developing strategies for the storage of the InSe material and its applications for surface passivation with boron nitride, graphene or In-based oxide layers.
ISSN:2050-7526
2050-7534
DOI:10.1039/C7TC04738J