Dresden 2026 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 16: Functional Materials II
MM 16.5: Vortrag
Dienstag, 10. März 2026, 15:00–15:15, SCH/A216
First-Principles Study of Electronic and Optical Properties of Mo-Doped CsPbBr3 Perovskites — Said Al Azar1, Anas Al-Reyahi2, •Saleh Bashaish3, and Marwan Mousa4 — 1Zarqa University, Zarqa, Jordan — 2Hashemite University, Zarqa, Jordan — 3Al-Ahliyya Amman University, Amman, Jordan — 4Jadara University, Irbid, Jordan
CsPbBr3 perovskites, particularly when doped, show great promise for tandem solar cells and advanced optoelectronics. This study employs density functional theory (DFT) and semi-classical Boltzmann transport theory to comprehensively investigate the structural, electronic, magnetic, thermoelectric, and optical properties of Mo-doped CsPb(1−x)MoxBr3 (x = 0, 0.25, 0.5, 0.75). Our calculations confirm the structural stability of all compositions and reveal a transformative electronic behavior: Mo-doping induces a ferromagnetic half-metallic state. Notably, the x=0.5 composition exhibits an ideal band gap for solar applications (1.872 eV via mBJ) and a high spin-up figure of merit (zT) approaching unity at room temperature. Additionally, enhanced absorption in the infrared region suggests potential for IR photodetectors. These findings establish Mo-doped CsPbBr3 as a compelling multifunctional material for spintronic and high-efficiency optoelectronic devices.
Keywords: Perovskite; DFT; CsPbBr3; optoelectronics