Journal
APPLIED SURFACE SCIENCE
Volume 392, Issue -, Pages 46-50Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2016.08.094
Keywords
Blue phosphorene; Dirac material; Hydrogenation; Halogenation; Functionalization; First-principles computations
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Funding
- National Science and Technology Major Project of the Ministry of Science and Technology of China [2013ZX04008011]
- Scientific Research Foundation of Graduate School of Southeast University [YBPY1602]
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Using first-principles calculations, we systematically investigate the structures and electronic properties of fully hydrogenated and halogenated blue phosphorene (P2X2). All these systems possess Dirac cone at high-symmetry K point, which are mainly contributed by P s p(x) p(y) orbitals. The Dirac cone in P2F2 and P2I2 systems lies exactly at the Fermi level. Formation energy analysis denotes that all the systems are energetically stable except P2I2. The mass density for P2H2 and P2F2 systems is rather small. Our calculations proposed that these systems, especially P2F2 system, have great potential applications in future nanoelectronics. (C) 2016 Elsevier B.V. All rights reserved.
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