Geometric and electronic properties of the PbSe (001) surface

作者：Song You Lin^*; Li Tie Pan; Ma Jian Xin; Li Jin Ming; Liu Jin Hai; Jia Yu

来源：Journal of Functional Materials, 2005, 36(9): 1350-1353.

• Density functional calculations
• Density functioned theory
• Geometric structure of surface
• P characters
• PbSe
• S characters

The geometry and electronic properties of PbSe(001) surface was investigated by using the density functioned theory method of first-principles. The calculated results show that the (001) surface of the semiconductor do not reconstruct but exhibit oscillatory geometric relaxation to some extent. The to-second layer distance contracts by 5.62% and the second-to-third layer distance expands by near 3.88%, in addition, the surface shows a obvious regularity rumpling. The calculations also show the direct surface band gap of the PbSe(001) surface broadens at the X point. Some p characters and s characters surface resonance states appear mainly near the top of the valence band and the bottom of the conduction band.

• 出版日期2005
• 单位郑州大学