Journal
RSC ADVANCES
Volume 3, Issue 19, Pages 7083-7092Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3ra40841h
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Funding
- Defense Threat Reduction Agency (DTRA) [BRBAA08-C-2-0130, HDTRA1-13-1-0025]
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A graphene-like hexagonal aluminum nitride monolayer (g-AlN) is a promising nanoscale optoelectronic material. We investigate its mechanical stability and properties using first-principles plane-wave calculations based on density-functional theory, and find that it is mechanically stable under various strain directions and loads. g-AlN can sustain larger uniaxial and smaller biaxial strains than g-BN before it ruptures. The third, fourth, and fifth-order elastic constants are essential for accurately modeling the mechanical properties under strains larger than 0.02, 0.06, and 0.12 respectively. The second-order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure while the Poisson ratio monotonically decreases with increasing pressure. g-AlN's tunable sound velocities have promising applications in nano waveguides and surface acoustic wave sensors.
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