First principles study of stability, electronic and optical properties of Diphenylhexatriene under pressure
Year: 2026
Type: preprint
Abstract: Using density functional theory (DFT), this work investigated the structural, mechanical, electrical, and optical characteristics of (E,E,E)-1,6-Diphenyl-1,3,5-hexatriene (DPH) under hydrostatic pressures ranging from 0 to 65 GPa.Increasing pressure resulted in systematic lattice compression, with the a-axis exhibiting the greatest contraction.Notwithstanding these structural alterations, no phase transition was seen in this pressure range, suggesting the resilience of DPH's molecular packing.However, when mechanical instability was detected at 65 GPa, as indicated by negative values in the elastic constants and stiffness matrix eigenvalues, structural disintegration started.The electronic band structure study demonstrated a steady decrease in the band gap with increasing pressure, suggesting enhanced electronic conductivity at higher pressures.Furthermore, optical property simulations showed a redshift in dielectric constants, absorption coefficients, and refractive indices, indicating that DPH might be adjustable for optoelectronic uses.The behavior of molecular crystals under pressure is revealed by this research, which could have implications for their use in high-performance organic electronics and photovoltaics.
Source: ChemRxiv
Authors: Ramen Patra, Mousumi Das
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Awards: G4348882665, G5757268632
OpenAlex ID: W7220971450