Ab initio band structure calculations on polymers (C5H3X)n (X=CH,N,P,As)

• 出 处: Chinese Journal of Chemistry
• 发表日期: 1997年04期
• 关键词: phenylene conjugated conducting aromatic intrinsic orbital membered affinity rin

The ab initio crystal orbital calculations on conjugated aromatic six-membered rings polymers,namely,poly(p-phenylene) (PPP),poly(2,5-pyridinediyl) (PPD),poly(2,5-phosphabenzene) (PPB) and ploy(2,5-arsabenzene) (PAB) are reported.The comparison of the important electronic properties of these polymers,such as band gap,bandwidth,ionization potential and electron affinity,indicates that PPP is the best intrinsic semiconductor,and PPD has the best prospects for forming n-doped conducting materials.

The ab initio crystal orbital calculations on conjugated aromatic six-membered rings polymers, namely, poly (p-phenylene) (PPP), poly 2,5- pyridinediyl (PPD), poly 2,5-phosphabenzene (PPB) and ploy (2,5-arsabenzene) (PAB) are reported. The comparison of the important electronic properties of these polymers, such as band gap, bandwidth, ionization potential and electron affinity, indicates that PPP is the best intrinsic semiconductor, and PPD has the best prospects for forming n-doped conducting materials.