量子受限效应和对称性效应对硅光子晶体禁带的影响

光子晶体不仅可以用来调控自发辐射, 还可以用来控制光的传输和局域. 采用平面波展开法进行模拟计算, 分析硅背景下的二维正方、三角晶格光子晶体散射基元的形状和空间取向对光子禁带的影响. 计算结果表明: 对称性和量子受限效应之间的竞争是导致光子晶体禁带宽度发生变化的原因.     

Band structure of silicon and germanium thin films based on first principles

In nanomaterials, optical anisotropies reveal a fundamental relationship between structural and optical properties, in which directional optical properties can be exploited to enhance the performance of optoelectronic devices. First principles calculation based on density functional theory(DFT) with the generalized gradient approximation(GGA) are carried out to investigate the energy band gap structure on silicon(Si) and germanium(Ge) nanofilms. Simulation results show that the band gaps in Si(100) and Ge(111) nanofilms become the direct-gap structure in the thickness range less than 7.64 nm and7.25 nm respectively, but the band gaps of Si(111) and Ge(110) nanofilms still keep in an indirect-gap structure and are independent on film thickness, and the band gaps of Si(110) and Ge(100) nanofilms could be transferred into the direct-gap structure in nanofilms with smaller thickness. It is amazing that the band gaps of Si~((1-x)/2)Ge~xSi~((1-x)/2)sandwich structure become the direct-gap structure in a certain area whether(111) or(100) surface. The band structure change of Si and Ge thin films in three orientations is not the same and the physical mechanism is very interesting, where the changes of the band gaps on the Si and Ge nanofilms follow the quantum confinement effects.     

硅表面硅镱键合与量子级联结构的发光

用纳秒强激光脉冲制备了纳米硅和硅表面的硅镱键合结构,检测了纳米硅表面硅镱键合的发光特性,并对这种结构相应的光致发光(PL)和电致发光(EL)的动力学机理进行了研究。观察到纳米硅表面硅镱键合在700nm附近尖锐的强发光峰,结合第一性原理计算认为是硅镱键合在弯曲纳米硅表面的局域态发光;利用纳秒脉冲激光沉积技术(PLD)制备多晶硅薄膜,发现由硅镱界面的失配形成表面的突触,其上的硅镱键合产生带隙中的电子局域态,该局域态发光分布在1250~1650nm波长范围,有增强的EL发光;用PLD方法制备硅镱多层膜量子级联结构,测量到光通信窗口的多个发光峰,并观察到随膜层数增加且发光峰增多。     

热退火、激光束和电子束等作用对纳米硅制备及其局域态发光特性的影响

在纳米晶体硅制备的过程中, 晶化处理是影响和提高纳米硅发光效率的重要制备环节. 热退火、激光退火和电子束辐照是使纳米硅样品晶化的不同方式. 实验表明: 选取适当的晶化方式和参量对制备纳米硅晶体结构至关重要, 特别是在制备硅量子点和量子面的过程中控制好参量, 可以得到较高的发光效率. 有趣的是, 在实验中发现: 当晶化时间较短(如低于20 min)时, 可以获得较好的纳晶硅结构(如量子点结构), 对应于较好的纳晶硅光致发光(PL)和掺杂局域态发光; 当晶化时间较长(如超过30 min)时, 纳米晶体硅结构被破坏, 致使PL谱逐渐减弱与消失. 结合热退火、激光退火和电子束辐照对纳米硅晶化过程, 本文建立起晶化时间对纳米硅局域态发光影响机理的物理模型, 解释了晶化时间对纳米硅局域态发光的影响.