• 文献标题:   Mechanical stabilities and properties of graphene-like aluminum nitride predicted from first-principles calculations
  • 文献类型:   Article
  • 作  者:   PENG Q, CHEN XJ, LIU S, DE S
  • 作者关键词:  
  • 出版物名称:   RSC ADVANCES
  • ISSN:   2046-2069
  • 通讯作者地址:   Rensselaer Polytech Inst
  • 被引频次:   37
  • DOI:   10.1039/c3ra40841h
  • 出版年:   2013

▎ 摘  要

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.