Superhard sp2–sp3 hybridized B2C3N2 with 2D metallicity
| Autor: | Julong He, Yufei Gao, Chenlong Xie, Baozhong Li, Mengdong Ma, Kun Luo, Lingjuan Hao, Shuangshuang Zhang, Zhisheng Zhao, Yang Zhang, Yingju Wu |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Phonon Metallicity General Physics and Astronomy Diamond 02 engineering and technology engineering.material 021001 nanoscience & nanotechnology 01 natural sciences Chemical physics Phase (matter) 0103 physical sciences Superconducting critical temperature engineering Thermal stability Physical and Theoretical Chemistry 010306 general physics 0210 nano-technology Dispersion (chemistry) Ternary operation |
| Zdroj: | Physical Chemistry Chemical Physics. 22:22918-22922 |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | Ternary boron-carbon-nitrogen (B-C-N) compounds are considered to possess hardness comparable to diamond and thermal stability comparable to c-BN. Explorations for desirable B-C-N phases have been continuous. However, the nonconductive properties of most B-C-N compounds narrow the applications of these compounds. Herein, we propose a sp2-sp3 hybridized phase of t-B2C3N2, which consists of diamond-like BC blocks connected with single N-N bonds. Elastic constants and phonon dispersion curves confirm that t-B2C3N2 is mechanically and dynamically stable. The structure processes 2D metallicity in a strong 3D network. Furthermore, hardness and electron-phonon calculations reveal that t-B2C3N2 is superhard and superconductive with a superconducting critical temperature reaching 2.3 K. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|