Exploration on Electronic Properties of Self-Assembled Indium Nitrogen Nanosheets and Nanowires by a Density Functional Method

Equilibrium geometries and properties of self-assembled (InN)(12n) (n = 1–9) nanoclusters (nanowires and nanosheets) are studied using the GGA-PBE (general gradient approximation with Perdew–Burke–Ernzerh) method. The relative stabilities and growth patterns of semiconductor (InN)(12n) nanoclusters are investigated. The odd-numbered nano-size (InN)(12n) (n is odd) have weaker stabilities compared with the neighboring even-numbered (InN)(12n) (n is even) ones. The most stable (InN)(48) nanosheet is selected as a building unit for self-assembled nano-size film materials. In particular, the energy gaps of InN nanoclusters show an even–odd oscillation and reflect that (InN)(12n) (n = 1–9) nanoclusters are good optoelectronic materials and nanodevices due to their energy gaps in the visible region. Interestingly, the calculated energy gaps for (InN)(12n) nanowires varies slightly compared with that of individual (InN)(12) units. Additionally, the predicted natural atomic populations of In atoms in (InN)(12n) nanoclusters show that the stabilities of (InN)(12n) nanoclusters is enhanced through the ionic bonding and covalent bonding of (InN)(12n) (n = 1–9) nanoclusters.