With
the increasing energy demands, the production of high-performance
perovskite solar cells at economic cost is favorable. However, there
are limitations to their commercial applications due to defect formation
and instability. Passivation technologies help support their desirable
traits. Recently, experiments have proven nanoscale group VA monolayers
to be good passivator candidates. Simulated by these recent results,
we applied density functional theory to systematically investigate
the structural, electronic, optical, and mechanical properties of
α and β phases of group VA monolayers, including phosphorene,
arsenene, antimonene, and bismuthene in this project. The theoretical
results reveal the following: (1) α-phosphorene and β-arsenene
have ideal valence band maximum locations, while all monolayers have
ideal conduction band minimum locations for enhancing open-circuit
potential; (2) most monolayers have light effective masses for improving
short-circuit current densities; (3) the location of passivators is
important due to their high absorption coefficients; and (4) α-arsenene,
α-bismuthene, and α-antimonene are ductile, which can
potentially be used in flexible solar cells. Overall, theoretical
insights suggest that α-phosphorene and both α- and β-arsenene
are promising passivators with the consideration of all the electronic,
optical, and mechanical properties.