| Borophene phases are a set of two-dimensional (2D) allotropes of boron that are excellent candidates as cathode materials in lithium sulphur (Li-S) batteries. Ab initio calculations were performed to determine stripped borophene and beta12-borophene's applicability as Li-S battery cathode materials. The calculations suggest beta12-borophene would sufficiently inhibit the dissolution of lithium polysulphides into the electrolyte, preventing the "shuttle effect". 2D carbon nitrides including tg -C3N4, hg-C3N 4, C2N, and C3N were investigated as potential photocatalyst for solar water splitting, through first principles calculations. Band engineering via n-type, p-type, and isoelectronic doping was demonstrated for tuning the electronic structure, optimizing solar absorption and band alignment for photocatalysis. Among the dopants, Si and Ge dopants can narrow the band gap of carbon nitrides and increase their optical absorption in the visible spectrum. This work expands on the surface chemistry of borophene and comments on the complexities of substitutional doping with group IV elements. |
