Transport and thermoelectric performance of Fluorine functionalized Ge-carbide sheets

Abstract

Based on density functional theory simulations, GW approximation + BSE and the semi-classical Boltzmann transport theory, electronic ,optical and thermoelectric response of bidimensional fluorinated Ge-carbides are investigated. Three configurations are considered, namely F-CGe, CGe-F, F-CGe-F to explore the effect of both fluorination distribution and coverage. It is shown that the conduction (valence) band is shifted upwards (downwards) when F decorates C-atoms (Ge-atoms) which tunes the gap energy. Furthermore, full fluorination makes CGe sheet better dielectric structure. The maximum reflectivity and absorption reveal that F-CGe-F structure exhibits better optical response, unlike its two counterparts constrained to absorb incident photon energy to the UV region only. The maximum polarization values are found in the visible region for the half fluorinated structure F-CGe and in the UV spectrum for F-CGe-F and CGe-F. The Fluorination also improves the transport properties of CGe which significantly increases its merit factor (ZT) at room temperature. Th three compounds are found to exhibit an ultralow lattice conductivity which leads and a record high ZT up to 0.65, 0.77, and 0.81 at 900 K in CGe-F, F-CGe and F-CGe-F respectively. Our results evaluate the potential of fluorinated CGe sheets as suitable thermoelectric materials at the ambient temperature.