Abstract
Abstract A novel gallium nitride (GaN) monolayer was investigated and predicted for the application in optoelectronic devices by first-principles calculations. The GaN monolayers with hydrogenation or fluorination are mechanically and thermodynamically stable except the half-fluorinated one. It is noted that their electronic structure with adjustable band gaps could be easily modified by chemical functionalization. The electronic and optical properties of half-hydrogenated GaN monolayer evidence narrowed band gap and enhancement of visible-light absorption. These results provide the guidance for fabrication of optoelectronic devices based on GaN monolayer.
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