室温下金刚石薄膜上沉积立方氮化硼薄膜的研究

采用射频磁控溅射技术分别在纳米与微米金刚石薄膜上制备立方氮化硼(c- BN)薄膜.金刚石薄膜由拉曼光谱(Raman)及原子力显微镜(AFM)进行表征.采用傅立叶变换红外光谱(FTIR)研究了不同沉积温度对c- BN薄膜生长的影响,结果表明在金刚石薄膜上生长c- BN不存在温度阈值,室温下生长的c- BN含量可达70;以上.当沉积温度由室温向上升高时,对于纳米金刚石薄膜衬底上生长的BN薄膜而言,其中的立方相含量反而逐渐降低.此外,随着沉积温度的降低,c- BN对应的峰位向低波数方向偏移的现象表明低温下生长的c- BN薄膜内应力较小.文中探讨了产生此现象的原因.     

Hybrid density functional studies of cadmium vacancy in CdTe

The intrinsic defect of cadmium vacancy （Vcd） in cadmium telluride （CdTe） has been studied by first-principles cal- culations using potentials with both the screened hybrid functional of Heyd, Scuseria, and Ernzerhof （HSE） approximation and the generalized gradient approximation of the Perdew-Burke-Ernzerhof form （PBE-GGA）. Both results show that the Ta structure of the Vctl defect for different charges is the most stable structure as compared with the distorted C3v structure with one hole localized at one of the four nearest Te atoms. This indicates that the John-Teller distortion （C3v） structure may be unstable in bulk CdTe crystal. The reason likely lies in the delocalized resonance nature of the t2 state of the Vcd defect. Moreover, the formation energy obtained by the HSE method is about 0.6-0.8 eV larger than that obtained by the PBE method. The transition levels calculated by the PBE method and the HSE method are similar and well consistent with the experimental results.