We theoretically investigate the full thermal transport and optoelectronic features of two estab-
lished van der Waals (vdW) heterostructures based on the recently synthesized monolayer of C 3 N
using the machinery of the Boltzmann transport and GW+BSE calculations. Among the structures,
C 3 N/hBN tends to exhibit a small indirect gap semiconducting nature with an admixture of com-
paratively higher 'flat-and-dispersiveness' and band degeneracy in the conduction band minima.
A nearly comparable high thermoelectric power factor is observed for both the charge carriers at
300 K and 900 K at specific concentrations. The other material, C 3 N/graphene however maintains
a low Seebeck coefficient with large electrical conductivity which correctly manifests its metallic
character. A combination of low atomic mass, higher anharmonicity and longer lifetime of acous-
tic phonons in C 3 N/hBN results in an intermediate lattice thermal conductivity (196 Wm -1 K -1 )
at room temperature as compared to its constituent monolayers. Under heavy n-type doping, C 3 N/hBN hetero-bilayer displays a figure of merit value of 0.13 (and 0.36) at room temperature
(and at 900 K). As per the optical signatures are concerned, C 3 N/hBN reveals two distinct absorp-
tion peaks with a high electron-hole quasiparticle interaction energy correction. Besides both the
structures display a much better absorption throughout the spectrum compared to graphene. We
expect these findings will motivate future research in designing thermoelectric and optoelectronic
materials made of light mass, earth-abundant and non-toxic elements.
Keywords: DFT; Electronic Band structure; Figure of Merit; Heterostructures; Optical Properties; Thermoelectric Properties.
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