Mechanical and Electronic Properties of Carbon Nitride Methanediide under High Pressure
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2017-07-19 |
| Journal | The Journal of Physical Chemistry C |
| Authors | Sorajit Arrerut, Kenichi Takarabe, Udomsilp Pinsook |
| Institutions | Okayama University of Science, Chulalongkorn University |
| Citations | 1 |
Abstract
Section titled āAbstractāWe used ab initio calculations to study the mechanical and electronic properties of carbon nitride methanediide (C2N2(CH2)) under high pressure. We found that the C-N and C-C bonds contract about 2% in the pressure range of 30 GPa. The bulk modulus at 0 GPa is approximately 45% of that of diamond. Its Vickers hardness is 34.9 at 0 GPa. Major Raman peaks are at 1269, 1405, 3110, and 3203 cm-1 corresponding to the vibration modes C-H. The calculated energy gap is 4.261 and 6.071 eV at 0 GPa, using the GGA and sX-LDA functionals, respectively. It is a wide band gap semiconductor. The GGA band gap reduces at the rate of 7.5 meV/GPa in the pressure range of 50 GPa. The mechanism of gap reduction is discussed.