Emergent Spin Frustration in Neutral Mixed-Valence 2D Conjugated Polymers: A Potential Quantum Materials Platform.

ABSTRACT: Two-dimensional conjugated polymers (2DCPs)─organic 2D materials composed of arrays of carbon sp² centers connected by π-conjugated linkers─are attracting increasing attention due to their potential applications in device technologies. This interest stems from the ability of 2DCPs to host a range of correlated electronic and magnetic states (e.g., Mott insulators). Substitution of all carbon sp² centers in 2DCPs by nitrogen or boron results in diamagnetic insulating states. Partial substitution of C sp² centers by B or N atoms has not yet been considered for extended 2DCPs but has been extensively studied in the analogous neutral mixed-valence molecular systems. Here, we employ accurate first-principles calculations to predict the electronic and magnetic pr

SUBMITTER: Alcon I 

PROVIDER: S-EPMC10021012 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature