Role of structural and compositional details in atomistic tight-binding calculations for InN nanocrystals

摘要: Abstract A theoretical investigation of structural and optical properties semiconductor InN nanocrystals is reported. The numerical scheme starts with single-particle calculations using atomistic tight-binding model including s p 3 ⁎ orbitals, spin–orbit coupling, nearest-neighbor interaction. On the basis states computed by theory, band gaps, density states, electron–hole coulombic energies, emission spectra are plotted as functions core diameter. Results obtained from compositions nanocrystal centers located on anions cations compared. Geometric structures wurtzite zinc-blende also It concluded that efficient control electronic may be achieved theoretically varying size, composition, geometric structure. diameters used in biological medical applications approximately >3.25 nm, which correspond to energies infrared region. Finally, data structure, well develop novel InN-based nanodevices.