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

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.