First-principles study of electronic, thermoelectric and thermal properties of two-dimensional nanomaterials C18N6 by density functional theory

A theoretical study of the electronic, thermoelectric and thermal properties of two-dimensional nanomaterial C18N6 is presented using density functional theory (DFT). Our calculations indicate that two-dimensional nanomaterials C18N6 have a direct band gap in the center of the Brilluin region of 2.2 eV. The predicted Seebeck coefficient is 2888 μV/K and decreases with increasing temperature. Electrical conductivity, thermoelectric conductivity and power factor are in maximum positive chemical potential values. It also has good thermoelectric properties in the temperature range of 500 to 700 K.