Study the Effect of Phosphorous Impurities on Electronic and Optical Properties of Circumcoronene via DFT investigations

Abstract

 The electronic and optical characteristics of circumcoronene are significantly impacted by phosphorus doping. Improved stability, smaller energy gaps, and changed Fermi levels are some of the main results, which make these doped systems attractive options for use in energy devices, photonics, and nanoelectronics. Phosphorus doping significantly alters the chemical indices of circumcoronene, increasing its stability, reactivity, and suitability for uses requiring robust electron interaction. The design of nanoscale materials, including catalysts, sensors, and energy-storage devices, will be significantly impacted by these discoveries. The structures can be appropriate for applications that need absorption in the far-infrared or electronic devices with decreased optical loss by modifying the high-energy transitions with a considerable oscillator strength. The optical characteristics of circumcoronene are markedly altered by phosphorus doping, as seen by longer absorption wavelengths, lower transition energies, and weaker oscillators. Because of these changes, phosphorus-doped circumcoronene retains its adjustable electronic behavior for certain optoelectronic applications while being extremely versatile for usage in infrared photodetection, optical sensors, and energy storage.