The electronic structure, transport and structural properties of nitrogen-decorated graphdiyne nanomaterials

We focus on a theoretical investigation using the DFT and LC-SCC-DFTB for investigating the structural, optical and reactivity properties and electronic structure of pristine graphdiyne (GDY) and nitrogen (N)-doped hexagonal carbon rings of GDY nanomaterials. Our calculations show that the energy gap (E-g) of the GDY is 1.00 eV which is excellent agreement with the DFTB. By increasing the content of N, the E-g changes in the wide range of 0.15-0.98 eV. The absorbance maxima are at 1.91 eV (647 nm) for the GDY, 1.46 eV (845 nm) for the N-GDY, 2.15 eV (576 nm) and 1.21 eV (1020 nm). The decrease in the value of the E-g with temperature for the GDY and 3 N GDY is observed due to variations of the bond energy which reflects the E-g. However, an increase in the value of the E-g with temperature is found linearly for the N-GDY because the Fermi energy level is pushed higher from -3.722 to -4.027 eV. The dipole moment increases when increasing the content of N and temperature. Obtained results herein suggest the GDY and N-doped GDY nanomaterials can be used as very promising advancements for potentially useful optoelectronic novel applications. (C) 2020 Elsevier B.V. All rights reserved.