  Graphene has been widely studied for various applications due to its
outstanding electrical and mechanical properties. However, its potential in
thermoelectric applications has been limited by a low Seebeck coefficient and
high thermal conductivity. Efforts to enhance its thermoelectric properties
have involved the usage of carbon-based nanoribbons, strain engineering, and
heteroatom co-doping, particularly with Nitrogen and/or Boron atoms. In this
work, multiscale simulation approaches combining DFT calculations and
semi-empirical models are used to explore the potential improvement of the
thermoelectric properties via borazine (B$_3$N$_3$)-ring doping. As bandgap
engineering can be obtained with this doping, the thermoelectric properties of
graphene are significantly enlarged, albeit at the cost of reduced conductance.
The effects observed are not only dependent on the concentration of BN within
the graphene lattice but are also notably influenced by the relative rotational
alignment of the BN rings. Furthermore, the effect of the distribution and
rotational disorder are considered, showing reduced electronic conductance
compared to the periodic case highlighting the importance of precise control
over the doping parameters of BN-ring. Lastly, the thermal lattice conductance
is estimated revealing a substantial reduction of up to 40$\%$ compared to
pristine graphene opening up the possibility of enhancing the thermoelectric
efficiency of BNC materials. The present theoretical approach highlights how
BN-ring doping can refine the thermoelectric properties of 2D graphene,
offering a pathway for enhancing its suitability in practical thermoelectric
applications.
