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Covalent functionalization is a way to tune the electrochemical properties ofhexagonal boron nitride (h-BN) monolayers. The wide band gap insulator h-BN maybecome metallic conductor upon functionalization with strong oxidants, such asfluorosulfonyl radicals ($\cdot$OSO$_2$F), as known since 1978 [N. Bartlett etal., J. Chem. Soc. Chem. Comm. {\bf 5}, 200 (1978)], with electricalconductivity of 1.5 S/cm [C. Shen et al., J. Solid State Chem. {\bf 147}, 74(1999)] that greatly surpasses commercial cathode material Li$_{x}$CoO$_{2}$while retaining excellent ionic conductivity. Functionalized boron nitrides(FBN-s) have great potential for cathode applications in energy storagedevices, for example in solid state batteries. While fluorosulfonylfunctionalization is unlikely to result in rechargeable cathodes, similarly tographene fluoride (CF$_x$), some other FBN-s discussed here may do. In thepresent work, fluorene, oxygen and combined oxygen and boron trifluoridefunctionalizations are studied, on the basis of band structure calculations.Due to the open surfaces of FBN-s, fast ionic diffusion with Li, Na and Mg ionsis possible, enabling batteries with voltages of 2.1-5.6 V, theoretical energydensities of 800-1200 Wh/kg and fast charge and discharge.

Simultaneous Oxygen and Boron Trifluoride Functionalization of Hexagonal Boron Nitride: A Designer Cathode Material for Energy Storage