Co-Operative Influence of O2and H2O in the Degradation of Layered Black Arsenic

Mayank Tanwar, Sagar B Udyavara, Hwanhui Yun, Supriya Ghosh, K. Andre Mkhoyan, Matthew Neurock

Research output: Contribution to journalArticlepeer-review


Layered black arsenic (b-As) has recently emerged as a new anisotropic two-dimensional (2D) semiconducting material with applications in electronic devices. Understanding factors affecting the ambient stability of this material remains crucial for its applications. Herein, we use first-principles density functional theory calculations to examine the stability of the (010) and (101) surfaces of b-As in the presence of O2 and H2O. We show that the (101) surface of b-As can easily oxidize in the presence of O2. In the presence of moisture contained in the air, the oxidized b-As surfaces favorably react with H2O molecules to volatilize As in the form of As(OH)3 and AsO(OH), which results in the degradation of the b-As surface, predominantly across the (101) surface. These predictions are in good agreement with experimental electron microscopy observations, thus demonstrating the co-operative reactivity of O2 and H2O in the degradation of layered b-As under ambient conditions.

Original languageEnglish (US)
Pages (from-to)15222-15228
Number of pages7
JournalJournal of Physical Chemistry C
Issue number36
StatePublished - Sep 15 2022

Bibliographical note

Funding Information:
This project was partially supported by the NSF Center for Synthetic Organic Electrochemistry (CHE-2002158), UMN MRSEC programs (DMR-201140), and SMART, one of the seven centers of nCORE, a Semiconductor Research Corporation program, sponsored by NIST. Parts of this work were carried out in UMN Characterization Facility supported in part by the NSF through the UMN MRSEC program. We also thank the Minnesota Supercomputing Institute (MSI) for use of its computational resources. We also would like to thank Prof. S. Koester and P. Golani for providing b-As samples.

Publisher Copyright:
© 2022 American Chemical Society.

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