Tuning Lattice Thermal Conductance in Ultra-Scaled Hollow SiNW: Role of Porosity Size, Density and Distribution

Abhijeet Paul, Network for Computational Nanotechnology, Purdue University
Kai Miao, Network for Compuational Nanotechnology, Purdue University
Mathieu Luisier, Network for Computational Nanotechnology, Purdue University
Gerhard Klimeck, Network for Computational Nanotechnology

Abstract

Porous crystalline Si nanowires (PC-SiNW) represent an attractive solution for enhancing the thermoelectric efficiency (ZT) of SiNWs by reducing the lattice thermal conductance (κl). A modified valence force field (MVFF) phonon model along with Landauer’s approach is used to analyze the ballistic κl in PC-SiNWs. A systematic study focusing on the influence of pore size, density, and distribution on the ballistic κl of PC-SiNWs is presented. The model predicts a maximum reduction of ~19%, ~23% and ~30% for 1, 2 and 3 pores, respectively with a constant removal of ~12% of the atoms in all the cases. The model also predicts a higher reduction of the ballistic κl as the pore separation increases, in the case of 2, 3 and 4 pores, for the same percentage of atoms removed (~12%) in all the cases. Thus, the presence of a high number of small, well-separated pores suppress κl strongly. This reduction in ballistic κl, in the coherent limit, is attributed to the reduction of the total number of phonon modes and smaller participation of phonon modes (in κl) with increasing number of pores.

Discipline(s)

Nanoscience and Nanotechnology