Thermoelectric properties of cement composite analogues from first principles calculations

by Esther Orisakwe, Conrad Johnston, Ruchita Jani, Xiaoli Liu, Lorenzo Stella, Jorge Kohanoff, Niall Holmes, Brian Norton, Ming Qu, Hongxi Yin


Buildings are responsible for a considerable fraction of the energy wasted globally every year, and as a result, excess carbon emissions. While heat is lost directly in colder months and climates, resulting in increased heating loads, in hot climates cooling and ventilation is required. One avenue towards improving the energy efficiency of buildings is to integrate thermoelectric devices and materials within the fabric of the building to exploit the temperature gradient between the inside and outside to do useful work. Cement-based materials are ubiquitous in modern buildings and present an interesting opportunity to be functionalized. We present a systematic investigation of the electronic transport coefficients relevant to the thermoelectric materials of the calcium silicate hydrate (C-S-H) gel analogue, tobermorite, using Density Functional Theory calculations with the Boltzmann transport method. The calculated values of the Seebeck coefficient are within the typical magnitude (200-600 μV/K) indicative of a good thermoelectric material. The tobermorite models are predicted to be intrinsically p-type thermoelectric material because of the presence of large concentration of the Si-O tetrahedra sites. The calculated electronic figure of merit, ZT, for the tobermorite models have their optimal values of 0.983 at (400 K and 1017 cm−3) for tobermorite 9 Å, 0.985 at (400 K and 1017 cm−3) for tobermorite 11 Å and 1.20 at (225 K and 1019 cm−3) for tobermorite 14 Å, respectively.

Published In: Materials Research Express, Volume 10Number 9