5 years ago

Mechanical and Electronic Properties of Carbon Nitride Methanediide under High Pressure

Mechanical and Electronic Properties of Carbon Nitride Methanediide under High Pressure
Udomsilp Pinsook, Kenichi Takarabe, Sorajit Arrerut
We 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.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b06594

DOI: 10.1021/acs.jpcc.7b06594

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