First principles study of the electronic structure and optical properties of triphenylene under pressure

Abstract

Structural parameters, electronic and optical properties of triphenylene have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first principles density functional theory. The pressure dependence of the electronic band structure, density of states and partial density of states of triphenylene were presented. Meanwhile, the complex dielectric function, refractive index, absorption coefficient, reflectivity, and the extinction coefficient are calculated and analysed. According to our work, we found that the optical properties of triphenylene undergo a red shift with increasing pressure.

GRAPHICAL ABSTRACT

KEYWORDS:

• Polycyclic aromatic hydrocarbons
• high pressure
• triphenylene

Acknowledgments

Parts of the calculations were performed at the Center for Computational Science of CASHIPS, the ScGrid of Supercomputing Center, and the Computer Network Information Center of the Chinese Academy of Sciences.

Disclosure statement

No potential conflict of interest was reported by the author(s).