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

Structural parameters, electronic and optical properties of chrysene 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 chrysene 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 chrysene undergo a red shift with increasing pressure. [ABSTRACT FROM AUTHOR]