Multiple strain-induced topological phase transitions in 1 D polyacene polymers: A first-principles study
Résumé
Applying both compressive and tensile strain, we explore via first-principles calculations how applied strain affects the band gap and charge density distribution within a class of recently synthesized topological polyacene polymers. Our findings reveal a strikingly nonmonotonic behavior of the semiconducting band gap, characterized by several closures and reopenings at critical strain points, which can be rationalized by the presence of multiple topological phase transitions. Additionally, we also observe transitions between aromatic and quinonoid configurations, revealing qualitative structural changes as strain continuously tunes these systems across the rich landscape of trivial to nontrivial topological transitions, which includes at least two quasimetallic phases. This highlights the pivotal role of strain in tuning the electronic properties of novel conjugated polymers, with promising implications for leveraging the flexible, nontoxic properties of organic materials with topological electronic effects for advanced electronic and optoelectronic devices.
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