Thermoelectric properties of cement composite analogues from first principles calculations

• DOI: 10.48550/arxiv.2211.17128
• Publication Date: 2022-01-01
• Authors: Esther Orisakwe; Conrad Johnston; Ruchita Jani; Xiaoli Liu; Lorenzo Stella; Jorge Kohanoff; Niall Holmes; Brian Norton; Ming Qu; Hongxi Yin; Kazuaki Yazawa
• Keywords: Tobermorite

Buildings are responsible for a considerable fraction of the energy wasted globally every year, and as result, excess carbon emissions. While heat is lost directly in colder months climates, resulting increased heating loads, hot climates cooling ventilation required. One avenue towards improving efficiency buildings to integrate thermoelectric devices materials within fabric building exploit temperature gradient between inside outside do useful work. Cement-based ubiquitous modern present an interesting opportunity be functionalised. We systematic investigation electronic transport coefficients relevant calcium silicate hydrate (C-S-H) gel analogue, tobermorite, using Density Functional Theory calculations with Boltzmann method. The calculated values Seebeck coefficient typical magnitude (200 - 600 $\mu V/K$) indicative good material. tobermorite models predicted intrinsically $p$-type material because presence large concentration Si-O tetrahedra sites. $ZT$ have their optimal 0.983 at (400 $\mathrm{K}$ $10^{17}$ $\mathrm{cm^{-3}}$) 9 \r{A}, 0.985 11 \r{A} 1.20 (225 $10^{19}$ 14 respectively.