Abstract: 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 ...