An ab initio investigation of phosphorene/hexagonal boron nitride heterostructures with defects for high performance photovoltaic applications

First principles studies are performed to discover the influences of different intercalated atoms and vacancies to the phosphorene/h-BN heterostructure. The metal impurities act as electron donors. On alkali metal intercalation the heterojunction was changed into metallic compounds, while 3d transition-metals (TMs) offer shallow localized magnetic spin peaks contributing to electronic scattering. The most stable sites for four considered nonmetal atoms are different, and nonmetal layers are more stable than metal systems for their higher binding energies. The intrinsic vacancy defect boron monovacancy in h-BN sheet can magnetize the system, whereas the other vacancies and triangular vacancies act as nonmagnetic defects. It is revealed that atomic absorptions or vacancies can be well used to modulate electronic band structures of heterojunction over a wide range for high performance photovoltaic application, and to enhance the interlayer coupling concerning optimizing the electron scattering. (C) 2017 Published by Elsevier B.V.