Properties of BC<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e615" altimg="si37.svg"><mml:msub><mml:mrow /><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:msub></mml:math>N monolayer derived by first-principle computation: Influences of interactions between dopant atoms on thermoelectric and optical properties

The properties of graphene-like BC$_6$N semiconductor are studied using density functional theory taking into account the attractive interaction between B and N atoms. In presence a strong dopant atoms, electron charge distribution is highly localized along B-N bonds, while for weaker electrons delocalized entire hexagonal ring BC$_6$N. Furthermore, when both atoms doped at same site hexagon, breaking sub-lattice symmetry low producing small bandgap. contrast, if different sites, high found leading to large influences localization/delocalization tunable bandgap on thermal behaviors such as electronic conductivity, Seebeck coefficient, figure merit, optical dielectric function, excitation spectra, refractive index, energy loss reflectivity, conductivity presented. An enhancement with red shift range seen reduction indicating that structure may be useful optoelectronic devices in energy, visible range.