Boron-nitride and boron-phosphide doped twin-graphene: Applications in electronics and optoelectronics

Using density functional theory the electronic and optical properties of newly proposed two-dimensional (2D) materials namely '13X (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.

Automated summary

The electronic and optical properties of newly proposed two-dimensional materials '13X (X = N, P) doped twin-graphene' were explored using density functional theory. The formation of these structures is energetically favorable with lower formation energy compared to experimentally synthesized graphdiyne, indicating possible synthesis in the future. The structures were found to be intrinsic semiconductors with tunable band gaps, making them promising candidates for photovoltaic and optoelectronic applications.