“…Unfortunately, the conductivity of CuInO2 thin film still cannot meet the application requirements, and doping is considered to be an effective way to solve this problem [14]. So far, the studies on doping of 3R-CuInO2 are mainly on the replace of In by Sn,B, Ca, Mg, Mn elements [5,12,13,[15][16][17][18][19], and the substitution doping of O position has been rarely studied. Thus in this paper, the effect of O-site doping by N element on the structure, electronic and mechanical properties of 3R-CuInO2 is investigated through the first-principles density functional theory.…”