This theoretical study, conducted using Density Functional Theory (DFT) with the Vienna Ab Initio Simulation Package (VASP), investigates the electronic and optical properties of a diketopyrrolopyrrole (DPP)-based material, focusing on its potential applications in semiconductor sensors and photodetectors. DPP is an organic semiconductor material that shows great promise for use in various optoelectronic devices.

The results reveal that DPP exhibits a direct band gap of 2.30 eV, which is crucial for its ability to absorb and emit light effectively. The Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energy levels are clearly defined at –4.47 eV and –2.17 eV, respectively, confirming the material’s semiconducting nature and making it suitable for electronic applications requiring controlled charge transport.

The calculated optical absorption spectrum shows a significant peak centered at 538 nm in the visible range, which corresponds to the HOMO–LUMO transition, making it effective for light detection in the visible spectrum. Additionally, significant absorption is observed in the ultraviolet (UV) region (below 400 nm), which further extends the material’s potential applications in UV-sensitive devices.

These optical and electronic properties make DPP a promising material for photodetectors, where efficient light absorption and signal generation are needed. Its tunable electronic structure also makes it suitable for semiconductor sensors, which can be used to detect a wide range of chemical or environmental factors. This study emphasizes the great potential of DPP for advancing high-performance optoelectronic devices and sensing technologies, with applications ranging from solar energy conversion to environmental monitoring, offering new possibilities for future technologies.