화학공학소재연구정보센터
Applied Surface Science, Vol.394, 625-629, 2017
Surface regulated arsenenes as Dirac materials: From density functional calculations
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. (C) 2016 Elsevier B.V. All rights reserved.