Structural, Electronic, and Li-ion Adsorption Properties of PolyPyGY Explored by First-Principles and Machine Learning Simulations: A New Multi-Ringed 2D Carbon Allotrope

K. A. L. Lima, D. A. da Silva, G. D. Amvame Nze +3

Two-dimensional (2D) carbon materials have been intensively investigated because of their distinctive structural framework and electronic behaviors as alternatives in energy conver…