Thermal rectification optimization in nanoporous Si using Monte Carlo simulations

TL;DR

This study uses Monte Carlo simulations to optimize thermal rectification in nanoporous silicon by exploring geometric asymmetries, pore arrangements, and positioning, achieving over 55% rectification and highlighting the importance of sharp junctions.

Contribution

It introduces a detailed simulation approach to optimize nanoporous silicon structures for enhanced thermal rectification, emphasizing geometric and positional effects.

Findings

Rectification over 55% achieved with specific pore arrangements.

Hierarchical pore design increases rectification beyond 60%.

Sharp junctions outperform graded asymmetries for rectification.

Abstract

We investigate thermal rectification in nanoporous silicon using a semi-classical Monte Carlo (MC) simulation method. We consider geometrically asymmetric nanoporous structures, and investigate the combined effects of porosity, inter-pore distance, and pore position relative to the device boundaries. Two basis geometries are considered, one in which the pores are arranged in rectangular arrays, and ones in which they form triangular arrangements. We show that systems: i) with denser, compressed pore arrangements (i.e with smaller inter-pore distances), ii) with pores positioned closer to the device edge/contact, and iii) with pores in a triangular arrangement, can achieve rectification of over 55%. Introducing smaller pores into existing porous geometries in a hierarchical fashion increases rectification even further to over 60%. Importantly, for the structures we simulate, we show that sharp rectifying junctions, separating regions of long from short phonon mean-free-paths are more beneficial for rectification than spreading the asymmetry throughout the material along the heat direction in a graded fashion.