2012/06/24 by Marco Bernardi, Bernardi, Marco, Maurizia Palummo +3 · 1 citation
Engineering · Materials Science · #Perovskite Materials and Applications #2D Materials and Applications #Molecular Junctions and Nanostructures
paper · pdf · doi:10.48550/arxiv.1206.5555
The recent advent of two-dimensional monolayer materials with tunable\noptoelectronic properties and high carrier mobility offers renewed\nopportunities for efficient, ultra-thin excitonic solar cells alternative to\nthose based on conjugated polymer and small molecule donors. Using\nfirst-principles density functional theory and many-body calculations, we\ndemonstrate that monolayers of hexagonal BN and graphene (CBN) combined with\ncommonly used acceptors such as PCBM fullerene or semiconducting carbon\nnanotubes can provide excitonic solar cells with tunable absorber gap,\ndonor-acceptor interface band alignment, and power conversion efficiency, as\nwell as novel device architectures. For the case of CBN-PCBM devices, we\npredict the limit of power conversion efficiencies to be in the 10 - 20% range\ndepending on the CBN monolayer structure. Our results demonstrate the\npossibility of using monolayer materials in tunable, efficient, polymer-free\nthin-film solar cells in which unexplored exciton and carrier transport regimes\nare at play.\n