Metallic and semiconducting 1D conjugated polymers based on –S–C\equiv C– repeating units in poly(sulfur acetylide)

摘要: The existence and the properties of a new 1D conjugated polymer, poly(sulfur acetylide), with –S–C\(\equiv \)C– repeating unit are predicted on basis density functional theory calculations. Depending conformation specifically C–S–C angles, corresponding material is either metallic conductor (C–S–C near linear) or semiconductor not linear). It 1.6 eV band gap in minimum energy bent geometry. polymer can be stretched out at relatively large impractical cost 2.6 per upon which it becomes conductor. However, this semiconductor–metal transition appears to unique as much happens along bending mode polymeric backbone. This easy synthesize expected stable under normal conditions. Despite its simplicity close relation other well-known polymers, such nitride) \(\hbox {(SN)}_{x}\), polyacetylene {(CH)}_{x}\) polyyne (–C\(\equiv \)C–)\(_{x}\), acetylide) still remains explored.