PHOTH-graphene: a new 2D carbon allotrope with low barriers for Li-ion mobility.

ABSTRACT

The continued interest in 2D carbon allotropes stems from their unique structural and electronic characteristics, which are crucial for diverse applications. This work theoretically introduces PHOTH-Graphene (PHOTH-G), a novel 2D planar carbon allotrope formed by 4-5-6-7-8 carbon rings. PHOTH-G emerges as a narrow band gap semiconducting material with low formation energy, demonstrating good stability under thermal and mechanical conditions. This material has slight mechanical anisotropy with Young modulus and Poisson ratios varying between 7.08-167.8 GPa and 0.21-0.96. PHOTH-G presents optical activity restricted to the visible range. Li atoms adsorbed on its surface have a migration barrier averaging 0.38 eV.