论文标题
新型多孔铝氮化物单层结构第一原理研究
Novel Porous Aluminum Nitride Monolayer Structures A First-principles Study
论文作者
论文摘要
通过在密度功能理论中使用AB Inito计算，我们探索了多孔ALN单层材料的可能结构和各种特性。确定了两种多孔ALN单层，并且声子分散光谱以及AB Inito Molecular Dynamics模拟表明它们的结构是稳定的。我们进一步表明，这些ALN多孔单层具有明确定义的多孔纳米结构，甚至更高的特定表面积，即可以与石墨烯相提并论，并且也可以在高温下均匀地保持。此外，两个多孔单层分别具有2.89 eV和2.86 eV间接带隙的半导体特性。另外，这种多孔单层的电子结构可以通过菌株调节。当施加双轴应变时，多孔ALN单层的带隙会经历间接独立转变。中等9％的压缩可以触发此差距过渡。这些结果表明，多孔ALN单层可能可能用于光电应用以及将来的基础催化剂。
By using ab inito calculations within Density Functional Theory, we have explored the possible structures and various properties of porous AlN monolayer materials. Two kinds of porous AlN monolayer are identified, and the phonon dispersion spectrum together with the ab inito molecular dynamics simulations demonstrate that their structures are stable. We further show that these AlN porous monolayers have well-defined porous nanostructures and even higher specific surface areas, namely, which can be comparable with graphene, and can also be maintained evenly at high temperatures. Furthermore, both porous monolayers exhibit semiconductor properties with 2.89 eV and 2.86 eV indirect band gap, respectively. In addition, the electronic structures of such porous monolayers can be modulated by strains. The band gap of porous AlN monolayer experiences an indirect-direct transition when biaxial strain is applied. A moderate 9% compression can trigger this gap transition. These results indicate that the porous AlN monolayer may potentially be used for optoelectronic applications, as well as for underlying catalysts in the future.
