تقرير
Thermodynamic stability of Borophene, $\mathrm{B_2O_3}$ and other $\mathrm{B_{1-x}O_x}$ sheets
| العنوان: | Thermodynamic stability of Borophene, $\mathrm{B_2O_3}$ and other $\mathrm{B_{1-x}O_x}$ sheets |
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| المؤلفون: | Arnold, Florian M., Seifert, Gotthard, Kunstmann, Jens |
| المصدر: | Journal of Physics Communications (2020) |
| سنة النشر: | 2019 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science |
| الوصف: | The recent discovery of borophene, a two-dimensional allotrope of boron, raises many questions about its structure and its chemical and physical properties. Boron has a high chemical affinity to oxygen but little is known about the oxidation behavior of borophene. Here we use first principles calculations to study the phase diagram of free-standing, two-dimensional $\mathrm{B_{1-x}O_x}$ for compositions ranging from $x=0$ to $x=0.6$, which correspond to borophene and $\mathrm{B_2O_3}$ sheets, respectively. Our results indicate that no stable compounds except borophene and $\mathrm{B_2O_3}$ sheets exist. Intermediate compositions are heterogeneous mixtures of borophene and $\mathrm{B_2O_3}$. Other hypothetical crystals such as $\mathrm{B_2O}$ are unstable and some of them were found to undergo spontaneous disproportionation into borophene and $\mathrm{B_2O_3}$. It is also shown that oxidizing borophene inside the flakes is thermodynamically unfavorable over forming $\mathrm{B_2O_3}$ at the edges. All findings can be rationalized by oxygen's preference of two-fold coordination which is incompatible with higher in-plane coordination numbers preferred by boron. These results agree well with recent experiments and pave the way to understand the process of oxidation of borophene and other two-dimensional materials. Comment: 2 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1088/2399-6528/ab7a76 |
| URL الوصول: | http://arxiv.org/abs/1911.02950 |
| رقم الأكسشن: | edsarx.1911.02950 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1088/2399-6528/ab7a76 |
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