Evaluating Electronic Properties of Self-Assembled Inner Hollow (InAs)12n (n = 1–16) Nanomaterials With High Solar Light-to-Electricity Efficiencies Using First Principle Modeling

Abstract

Geometries and electronic properties associated with growth patterns, energy gaps, and relative stabilities of (InAs)_12n (n = 1–16) nanowires and nanosheets (nanoclusters) are systemically investigated at the GGA-PBE level. The relative stabilities of (InAs)_12n by means of the calculated fragmentation energies and cluster binding energies are determined and discussed. Particularly, the calculated energy gaps of (InAs)_12n nanowires (2.261–2.271 eV) and nanosheets (2.228–2.412 eV) are distinctly localized at the regions of visible light energy ranges, indicating that large-sized (InAs)_12n nanosheets or nanowires are relatively wide-band semiconductor nanomaterial; the calculated density of states reveals large-sized porous (InAs)_12n nanosheets and nanowires with a large surface area and narrow pore size distribution and slight thickness exhibit ultrahigh specific capacitance of trapping solar light energies and high light-to-electricity conversion efficiencies in solar energy absorption or conversion or photovoltaics. Consequently, (InAs)_12n-based nanomaterials are favorable for optoelectronic and energy miniaturized devices. Interestingly, the variable sizes depended energy gaps of (InAs)_12n nanosheets manifest quantum size effect. Especially, the gradually increased charge-transfers in large size (InAs)_12n nanowires and nanosheets with their sizes can significantly lead to the ionic bonding and metallic characteristic, which can stabilize themselves. Comparison with experiment results available is made.