Two-dimensional tricycle arsenene with a direct band gap

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-shape...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-03, Vol.18 (12), p.8723-8729
Main Authors: Ma, ShuangYing, Zhou, Pan, Sun, L. Z, Zhang, K. W
Format: Article
Language:English
Subjects:
Energy gap
Mathematical analysis
Nanostructure
Patterning
Semiconductors
Stacking
Tricycles
Two dimensional
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Summary: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. 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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp07290e