Theoretical studies on mechanical and electronic properties of s-triazine sheet

Abstract

Mechanical and electronic properties of s-triazine sheet are studied using first-principles calculations based on density functional theory. The in-plane stiffness and bulk modulus for s-triazine sheet are found to be less than that of heptazine. The reduction can be related to the nature of the covalent bonds connecting the adjacent sheets and the number of atoms per unit cell. The Poisson’s ratio of s-triazine sheet is half the value to that of graphene. Additionally, the calculated values of the two critical strains (elastic and yielding points) of s-triazine sheet are in the same order of magnitude to that for heptazine which was calculated using MD simulations in the literature. It is also demonstrated that s-triazine sheet can withstand larger tension in the plastic region. These results established a stable mechanical property for s-triazine sheet. We found a linear relationship of bandgap as a function of bi-axial tensile strain within the harmonic elastic region. The reduced steric repulsion of the lone pairs (p_x-, p_y-) causes the p_z-like orbital to shift to high energy, and consequently an increase in the bandgap. We find no electronic properties modulation of the s-triazine sheet under electric field up to a peak value of 10 V/nm. Such noble properties may be useful in future nanomaterial applications.

Keywords:

• s-triazine
• density functional theory
• mechanical properties
• electronic properties

Acknowledgements

T. L. Yoon wishes to acknowledge the support of Universiti Sains Malaysia RU grant (No. 1001/PFIZIK/811240). We gladfully acknowledge Dr. Chan Huah Yong from USM School of Computer Science, and Prof. Mohd. Zubir Mat Jafri from USM School of Physics, for providing us computing resources to carry out part of the calculations done in this paper. Figure showing atomic model and 2D charge-density plots are generated using the XCRYSDEN program Ref. [25].