Functionalized Graphene and Hexagonal Boron Nitride (hBN) Two Dimensional Heterosystems for Solar Cell Applications

Abstract

We present preliminary results of theoretical in vestigation of mono- and multi-layers of graphene (G), hexag onal boron nitride (hBN) and/or their combinations, functional ized with hydrogen, which are prospective for photovoltaic (PV) applications. Controlled hydrogenation of the above lay ered systems allows to simultaneously tune 2D electron gap of the materials, create strong covalent interlayer bonding or bond the multilayers to a substrate. The functionalized nano materials under investigation demonstrate not only chemical stability and natural hardness, but they are also compatible with standard growth technologies used in photovoltaics. Such mul tilayers can be used as transparent solar cell windows, an inter facial layer, e.g., in a form of a tunnel junction, an electrode, 2D semiconducting material and other. In particular, gra phene/hBN heterosystems considered, allow tailoring of struc tural, electronic and bonding properties by controlled dose of hydrogen. Their promising PV applications as well as already existing experimental implementations will be discussed in the end.