【摘要】 综述了中国科技大学国家同步辐射实验室(NSRL)在宽带隙半导体能带结构的研究进展。首次利用全势线性Muffin-tin 轨道(FP-LMTO)方法,计算了ZnO及其几种本征点缺陷的能带结构,从理论上证明了Zn填隙是引起ZnO的本征n型导电性的主要原因,并讨论了它们对ZnO的光谱特性的影响。利用同步辐射角分辨光电子能谱技术研究了纤锌矿结构GaN(0001)体态和表面态的能带色散。首次通过全势缀加平面波(FPLAPW)方法,对β-SiC(110)表面进行了第一性原理计算。我们的计算结果显示出顶层Si-C键长收缩且发生扭转的驰豫特性,而表面弛豫实现了从金属性到半导体性质的转变。更多还原

【Abstract】 In this paper, we report the progress on energy band structure studies of wide-band-gap semiconductors in NSRL. The energy band structure of ZnO and its native point defects have been calculated by using FP-LMTO method for the first time. We confirmed theoretically that Zn is the main factor to induce the native n-type conductiv-ity in ZnO, which effects on the spectral properties of ZnO are also discussed. The energy band dispersion of both bulk and surface states on wurtzite GaN(0001) has been studied by using synchrotron radiation angle resolved photo-electron spectroscopy (SRARPES). A theoretical calculation of the atomic and electronic structure of β-SiC(110) surface is also presented by using FPLAPW method for the first time. The results show that the surface is char-acterized by a top-layer bond-length-contracting rotation relaxation and the surface relaxation induces the change from metallic to semiconducting characterization.更多还原