Electron deficiency but semiconductive diamond-like B2CN originated from three-center bonds
| العنوان: | Electron deficiency but semiconductive diamond-like B2CN originated from three-center bonds |
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| المؤلفون: | Quan Li, Xinxin Zhang, Yu Zhao, Taimin Cheng, Hui Chen, Guo-liang Yu |
| المصدر: | Physical Chemistry Chemical Physics. 23:3087-3092 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | Materials science, General Physics and Astronomy, Diamond, 02 engineering and technology, engineering.material, Electron deficiency, 021001 nanoscience & nanotechnology, 01 natural sciences, Electron localization function, Chemical physics, Covalent bond, Phase (matter), 0103 physical sciences, Vickers hardness test, Superhard material, engineering, Physical and Theoretical Chemistry, 010306 general physics, 0210 nano-technology, Ternary operation |
| الوصف: | B2CN was one of the synthesized light element compounds, which was expected to be superhard material with a metallic character due to its electron deficienct nature. However, in this work, we discovered two novel semiconducting superhard B2CN phases using particle swarm intelligence technique and first-principles calculations, which were reported to have three-dimensional and four coordinated covalent diamond-like structures. These two new phases were calculated to be dynamically stable at zero and high pressures, and can be deduced from the previously reported Pmma phase by pressure-induced structural phase transitions. More importantly, unlike the previously proposed metallic B2CN structures, these two new phases combine superhard (the calculated Vickers hardness reached ∼55 GPa) and semiconducting character. The semiconducting behavior of the newly predicted B2CN phases breaks the traditional view of the metallic character of the electron deficient diamond-like B-C-N ternary compounds. By a detail analyzation of the electron localization functions of these two new phases, three-center bonds were reported between some B, C and B atoms, which were suggested to be the primary mechanism that helps the compound overcome its electron-deficient nature and finally exhibit a semiconducting behavior. |
| تدمد: | 1463-9084 1463-9076 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_________::a5b0925353edf5a7f9cc2936a60b80daTest https://doi.org/10.1039/d0cp05793bTest |
| حقوق: | CLOSED |
| رقم الانضمام: | edsair.doi...........a5b0925353edf5a7f9cc2936a60b80da |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14639084 14639076 |
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