LAUSR

The electronic and optical properties of finite silicene, graphene, and arsenene heterostructures are investigated using first principles calculations. The optoelectronic properties of these structures are precisely controlled, by chemical functionalization, shape, and size, to produce suitable donor energy gap and minimal conduction band offset that enable the construction of efficient heterojunction solar cells. Heterojunctions with only Van der Waals interactions between layers have been achieved in functionalized silicene/graphene and arsenene/graphene. The distribution of the highest occupied/lowest unoccupied molecular orbital on donor/acceptor layer in addition to the contribution of each layer into the total electronic density of states insure that the only interlayer interaction is the van der Waals one and charge separation is attained. The heterojunctions have donors' energy gaps ranging from 1.2 to 1.8 eV which in conjunction with the very low conduction band offset ∼ 0.002 eV enable the building of type-II solar cells with extremely high power conversion efficiency up to 23.34%. The prominent low energy optical excitations are mainly contributed by a transition from donor molecular orbitals to acceptor ones. Therefore, functionalized 2D heterojunctions are excellent candidates for building ultrathin, stable, and low-cost efficient solar cells.