Uncovering Nanoclusters in Amorphous AlN: An Ab Initio Study
作者： Murat Durandurdu
DOI: 10.1111/JACE.13406
关键词: Nanotechnology 、 Amorphous solid 、 Materials science 、 Nanoclusters 、 Ab initio 、 Amorphous matrix 、 Molecular dynamics 、 Band gap 、 Chemical physics
摘要: Amorphous AlN (a-AlN) is modeled by melt-and-quench technique using ab initio molecular dynamic simulations. For the first time, three-dimensional hexagonal-like nanoclusters embedded in amorphous matrix are proposed for a-AlN. The model chemically ordered and dominantly fourfold coordinated, but its short-range order partially different from crystalline morphology due to nanoclusters. semiconducting with a theoretical band gap of 1.7 eV.
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