Evaluating Electronic Properties of Self-Assembled Indium Phosphide Nanomaterials as High-Efficient Solar Cell

Geometries and electronic properties associated with relative stabilities and energy gaps of porous (InP)(12n) (n = 1-12) nanoclusters (NCs) (nanowires and nanosheets) are systemically studied by density functional method. The relative stabilities of (InP)(12n) NCs through the calculated fragmentation energies and cluster-binding energies are determined and discussed. Interestingly, the calculated energy gaps of (InP)(12n) nanowires and nanosheets are localized at regions of visible light energy ranges. (InP)(12n) are relatively wide-band semiconductor solar energy nanomaterial. The calculated density of states reveals large-sized porous (InP)(12n) nanosheets and nanowires with narrow pore size distribution and slight thickness and a large surface area manifest ultrahigh specific capacitance of trapping solar light energies and high light-to-electricity conversion efficiencies in solar energy absorption or conversion or photovoltaicsm. Particularly, (InP)(12n) NCs maintain their elemental properties of individual (InP)(12) clusters in the energy gaps of (InP)(12n) (n > 4). NCs are almost independent of variable sizes. Specifically, the size-dependent charge transfers of In atoms in (InP)(12n) NCs exhibit that ionic and covalent bonding exist in (InP)(12n) NCs and can stabilize (InP)(12n) NCs. Comparison with experiment results available is made.