▎ 摘　　要

In this work, we studied strain-dependent doping and optical absorption in Aluminum (Al)-doped graphene-like ZnO (g-AZO) monolayer using hybrid-Density functional theory (DFT) calculations. The effect of biaxial strain (epsilon xy) on the dopant formation energy (Eform), electronic structure, and optical absorption of g-AZO monolayer are investigated in detail. We observed that under application of epsilon xy up to +5%, the value of Eform increases linearly, whereas at epsilon xy > +5%, an inverse sharp parabolic relation with tensile strain is observed. Owing to the lowest value of Eform at epsilon xy = +10%, the highest doping concentration of Al dopants in the g-ZnO monolayer is observed. However, under an epsilon xy up to -10%, the Eform varies linearly with strain, but the change in Eform is not sufficient to induce higher Al doping concentration in the g-ZnO monolayer. Further, the effect of epsilon xy on the optical absorption is studied and it is verified that the highest visible absorption is observed at epsilon xy = +10% (due to the lowest value of Eform). As observed results are well-matched with the reported experimental work on Al-doped ZnO thin films. This work highlights the unique relationship between strain and Eform for g-AZO monolayer for various electronic, optoelectronic, and energy applications.