Effect of non-metal atom adsorption on the electronic, magnetic, optical and HER properties of Ga2O3 monolayer: A first-principles study

Abstract

First-principles calculations have been carried out to explore the structural, magnetic, electronic, optical and HER properties of non-metal adatom functionalized Ga₂O₃ monolayer. All adatoms could induce Ga₂O₃ monolayer possess much stronger metallicity, wider optical absorption region, better HER activity and lower work function. Especially, B adsorbed Ga₂O₃ monolayer and P adsorbed Ga₂O₃ monolayer with -2% strain in the Y direction, own extraordinary HER performance (their H adsorption free energies are -0.019 and -0.043 eV, respectively). Se adsorbed Ga₂O₃ monolayer exhibits ultrahigh ultraviolet and visible light absorption capacity attributed to its unique Se adsorption structure and strongly enhanced metallicity. Our calculations provide an effective method to modulate the structural, magnetic, optoelectronic and HER properties of Ga₂O₃ monolayer for device applications.