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The effects of fluorine functionalization on the hydrogen storage capabilityof alkaline decorated III\textsubscript{4}-V\textsubscript{4} monolayers isstudied. This structure can store up to two hydrogen molecules per alkalineatom. Here, we demonstrate that functionalizing alkaline decorated monolayerwith a high electronegative element of fluorine can significantly enhance bothbinding energy and the maximum number of the stored hydrogen molecules. In thisregard, the hydrogen molecule storage capability is notably improved from twoto four and when absolute binding is considered. In addition,F-functionalization of M-decorated III\textsubscript{4}-V\textsubscript{4} candemonstrate bandgap opening effect, introduce semiconducting characteristicsand forming a new two-dimensional semiconductor structure. The bandgap forLi-Al$_4$P$_4$-F is 1.23 eV which is very close to the solar peak. The resultedbandgap in the M-III\textsubscript{4}-V\textsubscript{4}-F structure is evensignificantly larger than that of pristineIII\textsubscript{4}-V\textsubscript{4} monolayer. The binding of the hydrogenmolecule to the alkaline atom is also improved from 0.114 to 0.272 eV by thefluorine functionalization.

Hydrogen Storage Performance Enhancement and Bandgap Opening of  M-Decorated ($\mathrm{M}=\mathrm{Li}$, Na and K)  III\textsubscript{4}-V\textsubscript{4} Monolayer by Fluorine  Functionalization