Effect of Surface Passivation on Optical and Electronic Properties of Ultrathin Single-layer Silicon Nanosheets Compared to Bulk Silicon

摘要：

　　The binding energy, electronic structure and optical properties of ultrathin single-layer silicon nanosheets passivated with H-, H3C-, H2-N and HS-cluster were calculated using density functional theory based on plane-wave ultra-soft pseudopotential respectively.Firstly, the most stable configuration was selected from passivated configurations according to the lowest energy principle after calculating their total energies.Secondly the density of state and the band structure of the different passivated systems were calculated.It was found that different passivation clusters could affect the forbidden band, furthermore the passivated HS-cluster could notably decrease the width of forbidden band through electron transfer.Finally, the light absorption and reflection properties were also investigated.All results were conducive to the development of silicon-based optoelectronic devices.

关键词： Density functional theory Surface passivation Super-thin single-layer silicon nanosheets Bulk silicon Electronic structure

作者: Zhang-sheng Shi Chong Wang Tao Pan Peng-fei Ji Yu Yang

作者单位: Institute of Optoelectronic information Materials, Yunnan University, Kunming, China

会议类型: 国际会议

会议名称: The Eighth China National Conference on Functional Materials and Applications(第八届中国功能材料及其应用学术会议)

会议地点: 哈尔滨

会议语种:英文

页码: 787-792

在线出版日期: 2013-08-23（万方平台首次上网日期，不代表论文的发表时间）