The
reduction of dimensionality is a very effective way to achieve
appealing properties in two-dimensional materials (2DMs). First-principles
calculations can greatly facilitate the prediction of 2DM properties
and find possible approaches to enhance their performance. We employed
first-principles calculations to gain insight into the impact of different
types of point defects (vacancies and substitutional dopants) on the
electronic and magnetic properties of a ZnSnN2 (ZSN) monolayer.
We show that Zn, Sn, and N + Zn vacancy-defected structures are p-type
conducting, while the defected ZSN with a N vacancy is n-type conducting.
For substitutional dopants, we found that all doped structures are
thermally and energetically stable. The most stable structure is found
to be B-doping at the Zn site. The highest work function value (5.0
eV) has been obtained for Be substitution at the Sn site. Li-doping
(at the Zn site) and Be-doping (at the Sn site) are p-type conducting,
while B-doping (at the Zn site) is n-type conducting. We found that
the considered ZSN monolayer-based structures with point defects are
magnetic, except those with the N vacancy defects and Be-doped structures.
The ab initio molecular dynamics simulations confirm that all substitutionally
doped and defected structures are thermally stable. Thus, our results
highlight the possibility of tuning the magnetism in ZnSnN2 monolayers through defect engineering.
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