Rotated angular modulated electronic and optical properties of bilayer phosphorene: A first-principles study

Abstract

Bilayer phosphorene homojunctions have attracted considerable interest owing to their natural bandgap and high carrier mobility. However, very little is known about the valuableness in arrays of bilayer phosphorene homojunctions with different rotated angles. In this work, we have presented angular modulated electronic and optical properties of rotated bilayer phosphorene employing first-principles calculations based on density functional theory. The angles in the homojunctions of the rotated bilayer phosphorene are set to be 26.02°, 71.61°, 110.54°, 130.39°, and 149.01°, respectively, and the homojunctions demonstrate different bandgaps of 0.66 eV, 0.64 eV, 0.63 eV, 0.68 eV, and 0.67 eV, respectively, implying that these homojunctions are good candidates for application in optoelectronics and nanoelectronics. Interestingly, we found that the rotated bilayer phosphorene can greatly enhance the absorption of visible and infrared light, which would provide encouragement on the modeling of the rotated bilayer phosphorene in nanoelectronic and optoelectronic devices.