IEMN, CNRS-UMR8520, Scientific City, Avenue Henri Poincaré, BP 60069, 59652 Villeneuve d'Ascq, France.
Phys Chem Chem Phys. 2010 Jul 14;12(26):7203-10. doi: 10.1039/c002496a.
In this paper, top-down and bottom-up approaches are used to predict material properties of group III-nitride nanostructures. The first approach calculates the melting temperature, melting enthalpy, Debye temperature and energy bandgap of InN, GaN and AlN through classical thermodynamics. The second approach calculates the surface energies in the liquid and solid states of the considered nitrides materials through molecular dynamics. Moreover, the liquid and solid surface energies of the zinc-blende and wurtzite III-V materials are compared. Finally, the phase diagram of a ternary III-nitride nanomaterial, AlGaN, is presented and the variation of its energy bandgap with composition is predicted.
本文采用自上而下和自下而上的方法来预测 III 族氮化物纳米结构的材料性能。第一种方法通过经典热力学计算了 InN、GaN 和 AlN 的熔点、熔化焓、德拜温度和能隙。第二种方法通过分子动力学计算了所考虑的氮化物材料在液相和固相中的表面能。此外，还比较了闪锌矿和纤锌矿 III-V 材料的液相和固相表面能。最后，提出了三元 III 族氮化物纳米材料 AlGaN 的相图，并预测了其能隙随组成的变化。
