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.