LAUSR

The first-principle calculation with many-body effects explore the electronic and optical properties of newly designed ‘graphyne with BP at hexagonal ring’ (labeled as BP-yne). Our calculations show that BP-yne surface is a direct band gap semiconductor having band gap greater than pristine graphyne and this band gap value is sufficient to overcome the endothermic character of water-splitting reaction and further indicates its possible photocatalytic activities. The Raman and IR spectra analysis indicates quite different feature compare to its structural analogous ‘graphyne with 3BN at ring’ which may help to identify it during synthesis. Its optical absorption can be tuned from near-infrared to UV region depending on the polarization of electric field vector. The optical band gap, as well as the strong absorption peak, lies in the near-infrared region (NIR) and this promising trait can be exploited in biomedical arena.