We report the structural, elastic, mechanical and electronic properties of nitrogen (N)-doped cubic diamond up to 25%N doping concentrations in the steps of 5%N dopant. Our calculations were performed with the generalizedgradient approximation functional of density functional theory with the Perdew–Burke–Ernzerhof exchange–correlation energy through virtual crystal approximation. Cubic diamond shows a structural stability up to 15%N doping and it becomes instable above this dopant concentration. The changes for the typical cubic elastic constants, bulk, shear and Young’s moduli, Poisson ratio, anisotropy, Pugh ratio, Kleinman parameter and electronic band structures of cubic diamond vs. applied doping percentages were also evaluated. The obtained results for these parameters were found to bestrictly dependent on the dopant concentration. Although cubic diamond is a well-known insulator, it displays a metallic character even under the doping of 5%N and keeps this trend for higher doping concentrations.
Volume 44, 2021
Continuous Article Publishing mode
Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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