A Density Functional Theory Study of Selfassembled (InN)12n (n=1-9)
Nanowires and Nanosheets: Implications for CO2 Capture and
Optoelectronic Applications
Abstract
Geometries and electronic properties of selfassembled (InN)12n (n=1-9)
nanosheets or nanowires are investigated at the PBE1PBE level. The
growth patterns of semiconductor InN nanocrystal are revealed. Relative
stabilities of (InN)12n (n=1-9) are studied. The even-numbered (InN)12n
(n is even) nanoclusters have stronger stabilities than the neighboring
odd-numbered (InN)12n ones. The particular stable geometries are
assigned as the (InN)48 nanosheet for selfassembled film nanomaterials.
The calculated energy gaps exhibit even-odd oscillation and reveal that
(InN)12n (n=1-9) semiconductor nanoclusters are apparently good
optoelectronic or energy nanomaterials; Furthermore, (InN)12n
nanoclusters with energy gaps at the visible regions have potential
applications in microelectronic and optoelectronic nanodevices. The
slightly varied energy gaps for (InN)12n nanowires reveals they maintain
individual (InN)12 properties. The calculated charge-transfers for
(InN)12n (n=1-9) reflect that their ionic bonding enhances the
stabilites of nanoclusters and that ionic bonding in (InN)12n (n=1-9)
nanoclusters exists with covalent.