Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 12, Pages 8723-8729Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp07290e
Keywords
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Funding
- National Natural Science Foundation of China [11574260, 11274262]
- Natural Science Foundation of Hunan Province, China [14JJ2064]
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Based on a comprehensive investigation including ab initio phonon and finite-temperature molecular dynamics calculations, we find that two-dimensional tricycle-shaped arsenene (T-As) is robust and even stable under high temperature. T-As is energetically comparable to previously reported chair-shaped arsenene (C-As) and more stable than stirrup-shaped arsenene (S-As). In contrast to C-As and S-As, the monolayer T-As is a direct band gap semiconductor with an energy gap of 1.377 eV. Our results indicate that the electronic structure of T-As can be effectively modulated by stacking, strain, and patterning, which shows great potential of T-As in future nano-electronics. Moreover, by absorbing H or F atoms on the surface of T-As along a specific direction, nanoribbons with desired edge type and even width can be obtained, which is suitable for the fabrication of nano-devices.
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