Issue 12, 2016

Two-dimensional tricycle arsenene with a direct band gap

Abstract

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.

Graphical abstract: Two-dimensional tricycle arsenene with a direct band gap

Supplementary files

Article information

Article type
Paper
Submitted
26 Nov 2015
Accepted
20 Feb 2016
First published
23 Feb 2016

Phys. Chem. Chem. Phys., 2016,18, 8723-8729

Author version available

Two-dimensional tricycle arsenene with a direct band gap

S. Ma, P. Zhou, L. Z. Sun and K. W. Zhang, Phys. Chem. Chem. Phys., 2016, 18, 8723 DOI: 10.1039/C5CP07290E

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