The structure, electronic and optical properties of 4a,5,8,8a-tetrahydro-5,8-ethano-1,4-naphthoquinone under different pressure

Abstract

Naphthoquinone organic compounds are widely used in the chemical and pharmaceutical industries. Among them, 1,4-naphthoquinone can be produced stably and used in dyes, anti-tumor drugs, fungicides, etc. Therefore, it is necessary to study its properties under various conditions. In this work, 4a,5,8,8a-tetrahydro-5,8-ethano-1,4-naphthoquinone is analyzed by using density functional theory (DFT) at a pressure of 0–300 GPa to analyze structure, electronic and absorption properties. The changes of crystal bond length and bond angle under different pressure conditions are analyzed in detail. It was found that the main structural changes of the crystal under 90 GPa and 170 GPa pressure. Moreover, the stability of the crystal structure is better in the a- and b-direction than in the c-direction. Then, when analyzing the band gap and density of states (DOS), it can be observed that at 170 GPa, the tetrahydro crystal has undergone a significant change. The absorption spectrum of the crystal also shows the tetrahydro crystal has relatively high optical activity under different pressures, and the corresponding changes with the structural transition are clearly observed at 90, 170, and 200 GPa.