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The development of new electrochromic materials and devices, like smartwindows, has an enormous impact on the energy efficiency of modern society. Oneof the crucial materials in this technology is nickel-oxide. Ni-deficient NiOshows anodic electrochromism whose mechanism is still under debate. Using DFT+Ucalculations, we show that Ni vacancy generation results in the formation ofhole polarons localised at the two oxygens next to the vacancy. Upon Liinsertion or injection of an extra electron into Ni-deficient NiO, one holegets filled, and the hole bipolaron is converted into a hole polaronwell-localized at one O atom. Furthermore, the calculated absorptioncoefficients demonstrate that Li insertion/extraction or rather theaddition/removal of an extra electron into Ni-deficient NiO can lead toswitching between the oxidized (colored) and the reduced (bleached) states.Hence, our results suggest a new mechanism of Ni-deficient NiO electrochromismnot related to the Ni2+/Ni3+ transition but based on the formation andannihilation of hole polarons in oxygen p-states.

Electrochromism of Ni-deficient nickel oxide -- Theoretical justification