Abstract
Nonequilibrium Green’s function method is used to calculate electronic and optical characteristics of various quantum cascade structures emitting light at ~ 5.2 μm wavelength. Basing on these simulations, the choice of optimal design can be done.
Based upon MD simulations, DFT calculations, as well as the first-principles nonequilibrium Green's function method, we have predicted the properties of (m,m)SWCNT functionalized n-ZBNNRs.