Document Type

Article

Disciplines

Civil engineering

Publication Details

https://iopscience.iop.org/article/10.1088/2053-1591/acf6fb

DOI 10.1088/2053-1591/acf6fb

Abstract

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.

DOI

https://doi.org/10.1088/2053-1591/acf6fb

Funder

Department for the Economy of Northern Ireland (DfE, USI 127). We are grateful for computational support from the UK Materials and Molecular Modelling Hub, which is partially funded by EPSRC (EP/P020194 and EP/T022213), for which access was obtained via the UKCP consortium and funded by EPSRC grant ref EP/P022561/1. JK was also supported by the Beatriz Galindo Program (BEAGAL18/00130) from the Ministerio de Educación y Formación Profesional of Spain, and by the Comunidad de Madrid through the Convenio Plurianual with Universidad Politécnica de Madrid in its line of action Apoyo a la realización de proyectos de I + D para investigadores Beatriz Galindo, within the framework of V PRICIT (V Plan Regional de Investigación Científica e Innovación Tecnológica).

Creative Commons License

Creative Commons Attribution-Share Alike 4.0 International License
This work is licensed under a Creative Commons Attribution-Share Alike 4.0 International License.

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