Engineering electronic structures and optical properties of a MoSi₂N₄ monolayer via modulating surface hydrogen chemisorption.

ABSTRACT: Recently, a MoSi₂N₄ monolayer has been successfully synthesized by a delicately designed chemical vapor deposition (CVD) method. It exhibits promising (opto)electronic properties due to a relatively narrow bandgap (∼1.94 eV), high electron/hole mobility, and excellent thermal/chemical stability. Currently, much effort is being devoted to further improving its properties through engineering defects or constructing nanocomposites (e.g., van der Waals heterostructures). Herein, we report a theoretical investigation on hydrogenation as an alternative surface functionalization approach to effectively manipulate its electronic structures and optical properties. The calculation results suggested that chemisorption of H atoms on the top of N atoms on MoSi₂N<

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC10476555 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature