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

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AbstractThe 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 poly(2,5‐arsabenzene) (PAB) are reported. The comparison of the important electronic properties of these polymers, such as band gap, bandwidth, ionisation potential and electron affinity, indicates that PPP is the best intrinsic semiconductor, and PPD has the best prospects for forming n‐doped conducting materials.