Surface regulated arsenenes as Dirac materials: From density functional calculations

•The presence of Dirac cones in chemically decorated buckled arsenene AsX (X=CN, NC, NCO, NCS, and NCSe) has been revealed.•First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. Using first princ...

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Bibliographic Details
Published in:Applied surface science 2017-02, Vol.394, p.625-629
Main Authors: Yuan, Junhui, Xie, Qingxing, Yu, Niannian, Wang, Jiafu
Format: Article
Language:English
Subjects:
Arsenene
Decoration
Density
Density functional theory
Dirac material
Electronic structure
First-principle calculations
Formations
Mathematical analysis
Rendering
Stability
Surface regulation
Synthesis
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Summary:•The presence of Dirac cones in chemically decorated buckled arsenene AsX (X=CN, NC, NCO, NCS, and NCSe) has been revealed.•First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X=CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X=CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.
ISSN:0169-4332
1873-5584
DOI:10.1016/j.apsusc.2016.10.091