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The recent discovery of borophene, a two-dimensional allotrope of boron,raises many questions about its structure and its chemical and physicalproperties. Boron has a high chemical affinity to oxygen but little is knownabout the oxidation behavior of borophene. Here we use first principlescalculations to study the phase diagram of free-standing, two-dimensional$\mathrm{B_{1-x}O_x}$ for compositions ranging from $x=0$ to $x=0.6$, whichcorrespond to borophene and $\mathrm{B_2O_3}$ sheets, respectively. Our resultsindicate that no stable compounds except borophene and $\mathrm{B_2O_3}$ sheetsexist. Intermediate compositions are heterogeneous mixtures of borophene and$\mathrm{B_2O_3}$. Other hypothetical crystals such as $\mathrm{B_2O}$ areunstable and some of them were found to undergo spontaneous disproportionationinto borophene and $\mathrm{B_2O_3}$. It is also shown that oxidizing boropheneinside the flakes is thermodynamically unfavorable over forming$\mathrm{B_2O_3}$ at the edges. All findings can be rationalized by oxygen'spreference of two-fold coordination which is incompatible with higher in-planecoordination numbers preferred by boron. These results agree well with recentexperiments and pave the way to understand the process of oxidation ofborophene and other two-dimensional materials.

Thermodynamic stability of Borophene, $\mathrm{B_2O_3}$ and other $\mathrm{B_{1-x}O_x}$ sheets