Study on electronic structure and optoelectronic properties of silicon nanocrystals embedded in SiO2

摘要：

By using a first-principles pseudopotential plane-wave method(MS. CASTER, Accelrys), the electronic structure and optoelectronic properties of silicon nanocrystals embedded in SiO2 have been investigated. The band structure and density of states as well as absorption spectrum were obtained. The results show that valence-bond distortion has great influence on the peak at about 1.7eV. The p orbit of Si atoms with unsaturated bond mostly contributes to the absorption of visible light. Meanwhile, the special energy levels from those defects make the crystal show some electric conductivity.

关键词： First-principles Density functional theory Valence-band distortion Density of states

作者: ZHANG Min-gang LUO Chun-yun

作者单位: School of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 1071-1071

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）