Impact of Calcium Doping on the Electronic and Optical Characteristics of Strontium Hydride (SrH<sub>2</sub>): A DFT Study
Hamza Errahoui,
Mohamed Karouchi,
Abdelkebir Ejjabli,
Aymane El haji,
Abdelmounaim Laassouli,
Omar Ait El Alia,
Salah Chaji,
Youssef Lachtioui,
Omar Bajjou
Affiliations
Hamza Errahoui
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal 23000, Morocco
Mohamed Karouchi
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal 23000, Morocco
Abdelkebir Ejjabli
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal 23000, Morocco
Aymane El haji
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal 23000, Morocco
Abdelmounaim Laassouli
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal 23000, Morocco
Omar Ait El Alia
Laboratory of the Engineering and Applied Technologies, Higher School of Technology, Sultan Moulay Slimane University, Pb 591 M’Ghila, Beni Mellal 23000, Morocco
Salah Chaji
Department of Drug Science and Technology, University of Turin, Via P. Giuria 9, 10125 Turin, Italy
Youssef Lachtioui
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal 23000, Morocco
Omar Bajjou
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal 23000, Morocco
This study investigates the electronic and optical properties of calcium-doped strontium hydride (SrH2) using first-principles density functional theory (DFT) calculations via the CASTEP code with generalized gradient approximation (GGA). We explore the impact of calcium (Ca) doping on the electronic band structure, density of states (DOS), and optical absorption spectra of SrH2. Our results show that Ca doping significantly alters the electronic properties of SrH2, notably increasing the indirect bandgap from 1.3 eV to 1.6 eV. The DOS analysis reveals new states near the Fermi level, primarily from Ca 3d orbitals. Moreover, the optical absorption spectra display enhanced absorption in the visible range, suggesting the potential for optoelectronic applications. This research highlights the feasibility of tuning the electronic and optical characteristics of SrH2 through Ca doping, thus opening the way for the generation of advanced materials with tailored properties.
