Theoretical Design of 2D Pca21 SiNOX (X=H, F, and Cl) Phases: A New Family of Flexible Wide Bandgap Semiconductors

Three 2D Pca 2 1 SiNOX (X = H, F, and Cl) phases were rationally designed by theoretical exfoliation of bulk α-LiSiON and their electronic, mechanical, and thermal conductivity properties were investigated by first-principles calculations.