Electrifying insights: coulombic influence on optoelectronic behavior of Eu and Gd doped K4SrSi3O9 investigated via first-principles calculations for solar cell innovation

• Published in: Optical and quantum electronics 2024-11, Vol.56 (11), Article 1817
• Main Authors: Aamer, Muhammad, Azam, Sikander, Rahman, Amin Ur, Jawad, Muhammad, Khan, Wilayat, Fallatah, Ahmed M., Mahmoud, M. H. H.
• Format: Article
• Language: English
• Subjects: Absorptivity; Band theory; Characterization and Evaluation of Materials; Computer Communication Networks; Density functional theory; Design factors; Electrical Engineering; Electrical properties; Electron spin; Energy gap; First principles; Gadolinium; Lasers; Mathematical analysis; Optical Devices; Optical properties; Optics; Optoelectronic devices; Photonics; Photovoltaic cells; Physics; Physics and Astronomy; Refractivity; Silicates; Solar cells; Structural design; Structural stability
• ISSN: 1572-817X; 0306-8919; 1572-817X
• DOI: 10.1007/s11082-024-07620-z

Excellent thermal and chemical stability is a natural result of silicates’ rigid structural design. Due to these factors, silicate-based photonic materials have been thoroughly studied. Modern optoelectronic devices rely primarily on the optical and electrical properties of semiconductors. In this research work, using first-principles calculations within the framework of Density functional theory, we have investigated the optoelectronic properties of pristine and Eu/Gd doped K 4 SrSi 3 O 9 . The generalized gradient approximation and Hubbard parameter were used for all these calculations. Our results revealed that the investigated material is a direct band gap material with a band gap energy of 5.209 eV. By incorporating Eu, the band gap reduces to 2.32 eV which is attributed to the induction of intermediate bands, while doping Gd into K 4 SrSi 3 O 9 , the material becomes metallic. It was observed that all three compounds are spin-polarized. Optical properties as a function of photon energy, like dielectric function (real and imaginary), refractive index, electron energy loss spectrum, reflectivity, and absorption coefficient have been calculated. The optical properties of spin-up states are more attractive than its counterpart, which make Eu-doped K 4 SrSi 3 O 9 a potential candidate for optoelectronic devices.