平面酞菁聚合物电子性质的理论研究

Theoretical Study on the Electronic Properties of Planar Phthalocyaninato Polymers

采用密度泛函自洽场晶体轨道方法计算了一维和二维平面酞菁聚合物的能带结构和电子性质,结果表明这些聚合物是半导体.研究发现,聚合方式和共轭程度的差异不仅影响能隙的大小,而且影响能带的形状.与一维聚合物相比较,二维酞菁聚合物带隔较窄,能带较宽,将是良好的半导体.

The band structures and electronic properties of one-dimensional and two-dimensional phthalocyaninato polymers are calculated using ab initio self-consistent-field crystal orbital method based on density functional theory. The obtained results show that 1D and 2D polymers are semiconductors. The differences in polymeric manner and degree of conjugation not only affect the energy gap but also the band structures. Compared with 1D polymer, the 2D polymer has narrower energy gap and bigger band width. It will be a good semiconductor.