DFT study of the structural and electronic properties of crystalline 2-benzylidene-1-indanone under different hydrostatic pressures

Abstract

In this work, we use density functional theory (DFT) calculations to study the structural, electronic and absorption properties of crystalline 2-benzylidene-1-indanone (signed as 2-BI) in the pressure range of 0–300[Formula: see text]GPa. The detailed analysis of the variation tendencies of the lattice constants, bond lengths and bond angles with increasing pressures shows that there occur several transformations in 2-BI under different pressures. In addition, it can be see that the [Formula: see text]- and [Formula: see text]-axis are much stiffer than the [Formula: see text]-axis in the structure of 2-BI, suggesting the crystal is anisotropic. Then, the analysis of the band gap and DOS (PDOS) of 2-BI indicate that its electronic character has changed at 120[Formula: see text]GPa into metal phase, but then transfer into excellent insulator at 230[Formula: see text]GPa. Moreover, the relatively high optical activity with the increasing pressure of 2-BI is seen from the absorption spectra, and three obvious structural transformations are also observed at 60, 120 and 250[Formula: see text]GPa, respectively.