Surface regulated arsenenes as Dirac materials: From density functional calculations
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 (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.
- Publication:
-
Applied Surface Science
- Pub Date:
- February 2017
- DOI:
- 10.1016/j.apsusc.2016.10.091
- Bibcode:
- 2017ApSS..394..625Y
- Keywords:
-
- Arsenene;
- Dirac material;
- Surface regulation;
- Electronic structure;
- First-principle calculations