Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model

Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model

We present calculations of energetic, electronic, and vibrational properties of silicon using a nonorthogonal tight-binding ~TB! model derived to fit accurately first-principles calculations. Although it was fit only to a few high-symmetry bulk structures, the model can be successfully used to compute the energies and structures of a wide range of configurations. These include phonon frequencie...

Analysis of Thermoelectric Properties of Scaled Silicon Nanowires Using an Atomistic Tight-Binding Model

Low-dimensional materials provide the possibility of improved thermoelectric performance due to the additional length scale degree of freedom for engineering their electronic and thermal properties. As a result of suppressed phonon conduction, large improvements in the thermoelectric figure of merit, ZT, have recently been reported in nanostructures, compared to the raw materials. In addition, ...

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

Thermoelectric Properties of Scaled Silicon Nanostructures Using the spds*-SO Atomistic Tight-Binding Model

The progress in the synthesis of nanomaterials allows the realization of low-dimensional thermoelectric devices based on 1D nanowires (NWs) and 2D superlattices. These confined systems offer the possibility of partially engineering the electronic and phononic dispersions and scattering mechanisms. Thus, the electrical and thermal conductivity, and the Seebeck coefficient can be designed to some...

Effective-medium tight-binding model for silicon.