Affiliation: | 1. Centre for High Computing, CSIR-Central Leather Research Institute (CLRI), Sardar Patel Road, Adyar, Chennai, 600 020 India Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002 India;2. Department of Chemistry, Indian Institute of Technology (IIT) Ropar, Punjab, 140001 India;3. Centre for High Computing, CSIR-Central Leather Research Institute (CLRI), Sardar Patel Road, Adyar, Chennai, 600 020 India;4. Functional Materials Division, CSIR-Central Electrochemical Research Institute (CECRI), Karaikudi, 630 006 India;5. Advanced Materials Laboratory, CSIR-Central Leather Research Institute (CLRI), Sardar Patel Road, Adyar, Chennai, 600 020 India Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002 India;6. Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002 India |
Abstract: | Generally, graphynes have been generated by the insertion of acetylenic content (−C≡C−) in the graphene network in different ratios. Also, several aesthetically pleasing architectures of two-dimensional (2D) flatlands have been reported with the incorporation of acetylenic linkers between the heteroatomic constituents. Prompted by the experimental realization of boron phosphide, which has provided new insights on the boron-pnictogen family, we have modelled novel forms of acetylene-mediated borophosphene nanosheets by joining the orthorhombic borophosphene stripes with different widths and with different atomic constituents using acetylenic linkers. Structural stabilities and properties of these novel forms have been assessed using first-principles calculations. Investigation of electronic band structure elucidates that all the novel forms show the linear band crossing closer to the Fermi level at Dirac point with distorted Dirac cones. The linearity in the hole and electronic bands impose the high Fermi velocity to the charge carriers close to that of graphene. Finally, we have also unravelled the propitious features of acetylene-mediated borophosphene nanosheets as anodes in Li-ion batteries. |