Superior thermoelectric properties of bulk and monolayer fullerene networks

In this paper, the structure, electronic energy band, and thermoelectric properties of bulk and monolayer fullerene (C-60) networks were analyzed in detail, stimulated by the successful experimental synthesis of C-60 networks [Hou L., et al., Synthesis of a monolayer fullerene network, Nature, 2022, 606, 507]. Our theoretical results for three-dimensional (3D) and 2D C-60 networks revealed the physical mechanism for the successful synthesis of a monolayer C-60 network. The calculated energy band, effective masses, Seebeck coefficient, and thermoelectric effect (ZT) of the C-60 network revealed that the C-60 networks have excellent thermoelectric properties. Also, the Dirac point can trap electrons for excellent thermoelectric properties. Different kinds of C-60 networks demonstrated superior Seebeck coefficients at low temperature and room temperature, respectively; which suggests they can be potentially applied in thermoelectric devices for working in different temperatures with high Seebeck coefficients. Our results can provide insights for understanding the origin of the thermoelectric properties of C-60 networks.