论文标题

研究(inxga1-x)2O3中(元)稳定相形成的范围:阳离子协调的影响

Investigating the ranges of (meta)stable phase formation in (InxGa1-x)2O3: Impact of the cation coordination

论文作者

Wouters, C., Sutton, C., Ghiringhelli, L. M., Markurt, T., Schewski, R., Hassa, A., von Wenckstern, H., Grundmann, M., Scheffler, M., Albrecht, M.

论文摘要

我们通过结合群集膨胀和密度功能理论,并通过测量脉冲激光沉积(PLD)异质层薄膜来研究异质结构溶液(INXGA1-X)2O3的相图(INXGA1-X)2O3。单斜,六角形和立方比克比特合金的Gibbs自由能曲线的形状可以用IS im和凝胶的首选阳离子协调环境来解释。我们通过原子解析的茎显示,鉴定对六倍配位的强烈偏好在单斜晶格和六角形晶格中结果。该排序会影响实心溶液中的配置熵,从而影响(INXGA1-X)2O3相图。所得相图的特征是在单斜,六边形和立方基态相中的凝胶和依赖性溶解度非常有限,但在逼真的生长温度下表现出较大的亚稳态范围。在相图的富含依赖的一侧,发现了较大的可见性差距,从而导致相分离的层。在PLD样品中观察到的实验观察到的依赖性溶解度在X = 0.45和X = 0.55范围内,单斜胶和六边形单相膜的含量为X = 0.55,而对于相位分离的膜,我们发现单斜相位相位X = 0.5,对于CUSIC,X = 0.65-0.7的X = 0.65-0.7。这些值与每个阶段计算的亚稳态范围一致。

We investigate the phase diagram of the heterostructural solid solution (InxGa1-x)2O3 both computationally, by combining cluster expansion and density functional theory, and experimentally, by means of TEM measurements of pulsed laser deposited (PLD) heteroepitaxial thin films. The shapes of the Gibbs free energy curves for the monoclinic, hexagonal and cubic bixbyite alloy as a function of composition can be explained in terms of the preferred cation coordination environments of indium and gallium. We show by atomically resolved STEM that the strong preference of indium for six-fold coordination results in ordered monoclinic and hexagonal lattices. This ordering impacts the configurational entropy in the solid solution and thereby the (InxGa1-x)2O3 phase diagram. The resulting phase diagram is characterized by very limited solubilities of gallium and indium in the monoclinic, hexagonal and cubic ground state phases respectively but exhibits wide metastable ranges at realistic growth temperatures. On the indium rich side of the phase diagram a wide miscibility gap is found, which results in phase separated layers. The experimentally observed indium solubilities in the PLD samples are in the range of x=0.45 and x=0.55 for monoclinic and hexagonal single-phase films, while for phase separated films we find x=0.5 for the monoclinic phase, x=0.65-0.7 for the hexagonal phase and x>0.9 for the cubic phase. These values are consistent with the computed metastable ranges for each phase.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源