Due　to　the　wide　bandgap　width,　the　lack　of　oxidation　capacity,　high　carrier　recombination　rate　and　limited　solar　absorption　seriously　inhibit　the　photocatalytic　activity　of　pure　AlN.　Using　first　principles,　we　report　an　efficient　method,　nonmetal-nonmetal　(C–F　and　B–O)　passivation　co-doping　and　H　interstitial　synergistic　biaxial　stress　action,　to　solve　all　the　above　problems　in　AlN.　We　found　that　by　applying　appropriate　tensile　strain,　Al36N34CN1FN3H　and　Al36N34BN1ON3H　doped　structures　can　reduce　the　band　gap　and　make　the　UV　absorption　edge　redshift.　The　electron　and　hole　can　be　separated　quickly,　and　Al36N34CN1FN3H　has　better　photocatalytic　activity.　It　can　also　raise　the　potential　of　CBM　and　VBM　to　generate　hydrogen　and　oxygen　spontaneously　and　is　beneficial　to　broadening　the　absorption　range　of　sunlight.　Through　the　theoretical　evaluation　of　HER　and　OER　activities　of　Al36N34CN1FN3H,　we　found　that　Al36N34CN1FN3H　is　suitable　to　be　a　good　catalyst　for　the　photocatalytic　reaction.　Our　results　are　helpful　for　the　design　of　high-efficiency　sunlight　responsive　AlN　photocatalysts　for　solar　water　splitting.　©　2023　Hydrogen　Energy　Publications　LLC