This report aims to explore the possibility of using graphyne derivatives as UV-light protector. Boron (B) and nitrogen (N) atoms are systematically substituted into the structures, and we find that BN-substituted analogs exhibit distinct characteristics compared with their parent two-dimensional structure. Due to the presence of BN at different sites, the optical band gap is tuned from infrared to UV via visible region depending on substitution sites. These findings will lead the way to utilize these BN doped structures in various optoelectronic applications such as in hybrid solar cell, electroluminescence cell, light emitting cell, and as selective electromagnetic radiation absorber. The origin of this tunable optical response and band gap is explained in the light of partial density of states analysis and electron density distribution. The presence of strong absorption peak in UV region indicates that these materials may be used as an excellent candidate for UV light protection.

The electronic, magnetic, and optical properties of boronand nitrogen-doped graphyne have been investigated with various doping positions and concentrations of boron and nitrogen atoms. We have explored how the presence of a single dopant atom changes the conductivity of doped graphyne from the semiconducting to metallic one. The boron atom at the chain site introduces spin polarization which is in the ferromagnetic (FM) ground state for minimal boron concentration and in the antiferromagnetic (AFM) ground state for an increasing number of boron atoms in the unit cell. We have examined the origin of spin polarization which increases with increasing dopant concentration. Our optical spectra show that the interband transition takes place in the low energy regime. Due to the presence of dopant atom, the absorption spectra extend from the infrared region to the UV region and exhibit a strong peak. The reflectivity and energy loss spectra derived the plasmon energy for these systems where the reflectivity displays a sharp decline.

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We have investigated the capacitive behavior of bilayer graphyne and its boron nitride derivatives by firstprinciples simulations based on density functional theory, including van der Waals interactions. Our predicted energyand charge-storing capacities are greater than those predicted for nanocapacitors based on graphene and hexagonal boron nitride. In the most stable configuration, the two layers are stacked on top of each other, just as in bulk graphyne. The stacking arrangement has a strong effect on the electronic properties of the system: the stable stacking configurations for the graphyne systems are semiconductors with direct band gaps of 0.38 and 0.50 eV. Substitutional boron−nitrogen doping provides a way to tune the band gap of the system. The band gap generally increases in the presence of the dopants, but the value of the band gap depends on the substitution sites. This suggests that controlled boron nitride doping of graphyne could be a useful and flexible method for building nanoscale electronic and optoelectronic devices.