Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5352948 | Applied Surface Science | 2017 | 16 Pages |
Abstract
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 (XÂ =Â 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 (XÂ =Â CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.
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Authors
Junhui Yuan, Qingxing Xie, Niannian Yu, Jiafu Wang,