Binary copper oxides [Cu-O] seek large attention from a broad scientific community due to their electronic and optical properties that render them promising candidates for photovoltaics and for all-oxide electronics. They are excellent light absorbers across the visible energy range, exhibit excellent stability, are non-toxic and simply manufactured. Furthermore, they give rise to a vast family of semiconductors and superconductors, and as such belong to the most studied transition metal oxides. Interestingly, only three binary phases are known CuI2O, CuIIO and CuI2CuII2O3 although there are many indications scattered across the known literature that suggest formation of various other stoichiometries. Also, the binary oxide with CuIII is least known even though it is perfectly valid oxidation state of copper. The recognized technological potential of copper oxides as well as our chemical curiosity urges us for their immediate exploration. In this contribution, we provide new theoretical evidence for phase diversity among the binary copper oxides by addressing the ‘suspected’ stoichiometries and oxidation states and their stability with Density Functional Theory methods and Evolutionary Algorithms. We take advantage of the structural diversity observed in the binary and ternary transition metal oxides and evaluate accessibility of their crystal structures to various copper oxidation states, electronic configurations (high-spin, low-spin), ionic sizes and shapes in hypothetical binary copper oxides obtained by M -&gt; Cu substitution. We will present details of calculated crystal, electronic and magnetic structure and vibrational spectra for the most interesting cases.

Exploring novel binary copper oxides using density functional theory and evolutionary algorithms

ACS Spring Meeting 2021

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