Electronic and magnetic properties of defective and Fe-doped InS monolayers adjusted by hole doping as a second functionalization step: a first-principles study.

ABSTRACT: In this work, hole doping is proposed as a second functionalization step to modify the electronic and magnetic properties of defective and Fe-doped InS monolayers. The pristine monolayer is confirmed to be a two-dimensional (2D) material with an indirect gap of 1.65 eV, whose In-S chemical bonds exhibit both covalent and ionic characters. The creation of a single In vacancy (1Va_In) or a pair of In vacancies (2Va_In) induces half-metallicity in the InS monolayer. In these cases, total magnetic moments of 1.00 and 2.00µ _B, respectively, are obtained, where S atoms closest to defect sites produce primarily the system magnetic moments. Meanwhile a single S vacancy (1Va_S) induces no magnetism, however this defect causes a band gap reduction of t

SUBMITTER: Tien NT 

PROVIDER: S-EPMC12809667 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature