LAUSR

Abstract Using density functional theory the electronic and optical properties of newly proposed two-dimensional (2D) materials namely ‘BX (X=N, P) doped twin-graphene’ have been explored. Formation of all these structures is energetically favourable as they have lower formation energy compared to experimentally synthesized graphdiyne, which suggests their possible synthesis in upcoming days. Stability of these structures has been confirmed by state-of-the-art theoretical calculations. Our calculation shows that all these structures are intrinsic semiconductors and by changing the doping position, the band gap can be tuned within the range 0.361-3.310 eV, which makes them a promising candidate for photovoltaic and optoelectronic applications. ‘Twin-graphene like BN sheet’ may also be suitable as photocatalysis for water-splitting reaction by fulfilling the criteria required for photocatalytic water splitting. Optical properties suggest that ‘twin-graphene with BN at ring’, ‘twin-graphene with BP at chain’ and ‘twin-graphene like BP sheet’ are promising candidates for designing novel materials, especially for photovoltaic solar cell and optoelectronics.