First-principles study on the structure and electronic properties of M₂CS_x (M = Sc, Ti, Y, Zr and Hf, x = 1, 2).

ABSTRACT: Two-dimensional (2D) transition metal carbides/nitrides, known as MXenes, have attracted extensive attention due to their rich elemental composition and diverse surface chemistry. In this study, the crystal structure, electronic, mechanical, and electronic transport properties of M₂CS_x (M = Sc, Ti, Y, Zr, and Hf, x = 1, 2) were investigated by density functional theory (DFT). Our results showed that the studied M₂CS_x except Y₂CS₂ are thermodynamically, dynamically, thermally, and mechanically stable. The p-d hybridization between the M-d state and the C/S-p state of M₂CS is stronger than that of the corresponding M₂CS₂. However, the antibonding state would appear near the

SUBMITTER: Zhu H 

PROVIDER: S-EPMC10354625 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature