Friday 14 March 2025
Researchers have made a significant breakthrough in understanding the properties of a promising new material, palladium diselenide (PdSe2). This layered van der Waals semiconductor has been touted as a potential game-changer for optoelectronics, with its ability to tune its band gap from infrared to visible light.
To get a better grasp on PdSe2’s properties, scientists employed a novel computational method that combines the strengths of different theoretical approaches. The result is a more accurate and reliable picture of the material’s electronic structure and optical absorption spectrum.
PdSe2’s unique properties stem from its layered crystal structure, which consists of alternating layers of palladium and selenium atoms. This arrangement allows for the creation of a tunable band gap, making it an attractive candidate for applications such as infrared photodetectors and solar cells.
The researchers used a combination of density functional theory (DFT) and many-body perturbation theory to model PdSe2’s electronic structure. DFT is a widely-used method that provides a good approximation of the material’s ground state, while many-body perturbation theory allows for the calculation of excited states and optical properties.
By combining these two approaches, the researchers were able to achieve a high degree of accuracy in their calculations. They found that PdSe2 has an indirect band gap of around 0.44 electronvolts (eV) at room temperature, which is relatively small compared to other semiconductors.
The team also calculated the material’s optical absorption spectrum, finding that it exhibits a strong absorption peak in the mid-infrared region. This peak is due to the excitation of electrons from the valence band to the conduction band, resulting in the creation of free charge carriers.
The researchers’ findings have important implications for the development of PdSe2-based optoelectronic devices. For example, their calculations suggest that PdSe2 could be used as a highly sensitive detector of infrared radiation, with potential applications in fields such as environmental monitoring and medical imaging.
In addition, the team’s results provide valuable insights into the material’s electronic structure, which could inform the design of new optoelectronic devices. By understanding how PdSe2’s band gap is tuned by changes in its crystal structure or doping levels, researchers may be able to develop more efficient solar cells and other devices.
Overall, this study represents a significant step forward in our understanding of PdSe2’s properties and potential applications.
Cite this article: “Unlocking the Potential of Palladium Diselenide: A Breakthrough in Optoelectronics”, The Science Archive, 2025.
Palladium Diselenide, Semiconductors, Optoelectronics, Van Der Waals Materials, Band Gap, Infrared, Visible Light, Density Functional Theory, Many-Body Perturbation Theory, Electronic Structure.
