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First-principles study on the structural properties of 2D MXene SnSiGeN₄ and its electronic properties under the effects of strain and an external electric field.

ABSTRACT: The MXene SnSiGeN₄ monolayer as a new member of the MoSi₂N₄ family was proposed for the first time, and its structural and electronic properties were explored by applying first-principles calculations with both PBE and hybrid HSE06 approaches. The layered hexagonal honeycomb structure of SnSiGeN₄ was determined to be stable under dynamical effects or at room temperature of 300 K, with a rather high cohesive energy of 7.0 eV. The layered SnSiGeN₄ has a Young's modulus of 365.699 N m^-1 and a Poisson's ratio of 0.295. The HSE06 approach predicted an indirect band gap of around 2.4 eV for the layered SnSiGeN₄. While the major donation from the N-p orbitals to the band structure makes SnSiGeN₄'s band gap clo

SUBMITTER: Dat VD

PROVIDER: S-EPMC9555058 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature

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First-principles study on the structural properties of 2D MXene SnSiGeN₄ and its electronic properties under the effects of strain and an external electric field.

OmicsDI is part of the ELIXIR infrastructure

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First-principles study on the structural properties of 2D MXene SnSiGeN4 and its electronic properties under the effects of strain and an external electric field.

OmicsDI is part of the ELIXIR infrastructure

Tweets

First-principles study on the structural properties of 2D MXene SnSiGeN₄ and its electronic properties under the effects of strain and an external electric field.