Computational modeling and analysis of thermoelectric properties of nanoporous silicon

Journal Article · Fri Mar 28 04:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4869734· OSTI ID:22271126

Li, H.; Yu, Y.

In this paper, thermoelectric properties of nanoporous silicon are modeled and studied by using a computational approach. The computational approach combines a quantum non-equilibrium Green's function (NEGF) coupled with the Poisson equation for electrical transport analysis, a phonon Boltzmann transport equation (BTE) for phonon thermal transport analysis and the Wiedemann-Franz law for calculating the electronic thermal conductivity. By solving the NEGF/Poisson equations self-consistently using a finite difference method, the electrical conductivity σ and Seebeck coefficient S of the material are numerically computed. The BTE is solved by using a finite volume method to obtain the phonon thermal conductivity k{sub p} and the Wiedemann-Franz law is used to obtain the electronic thermal conductivity k{sub e}. The figure of merit of nanoporous silicon is calculated by ZT=S{sup 2}σT/(k{sub p}+k{sub e}). The effects of doping density, porosity, temperature, and nanopore size on thermoelectric properties of nanoporous silicon are investigated. It is confirmed that nanoporous silicon has significantly higher thermoelectric energy conversion efficiency than its nonporous counterpart. Specifically, this study shows that, with a n-type doping density of 10{sup 20} cm{sup –3}, a porosity of 36% and nanopore size of 3 nm × 3 nm, the figure of merit ZT can reach 0.32 at 600 K. The results also show that the degradation of electrical conductivity of nanoporous Si due to the inclusion of nanopores is compensated by the large reduction in the phonon thermal conductivity and increase of absolute value of the Seebeck coefficient, resulting in a significantly improved ZT.

• OSTI ID: 22271126
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 12 Vol. 115; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
77 NANOSCIENCE AND NANOTECHNOLOGY
BOLTZMANN EQUATION
ELECTRIC CONDUCTIVITY
FINITE DIFFERENCE METHOD
GREEN FUNCTION
N-TYPE CONDUCTORS
PHONONS
POISSON EQUATION
POROSITY
POROUS MATERIALS
SILICON
THERMAL CONDUCTIVITY
THERMOELECTRIC PROPERTIES
WIEDEMANN-FRANZ LAW