First-principles study of lead-free halide double perovskites <i>Cs</i> <sub>2</sub> <i>AsNaX</i> <sub>6</sub> (X = F, Cl, Br) for multifunctional applications
Abstrak
Abstract The current study investigates the lead-free halide double perovskites Cs 2 AsNaX 6 (X = F, Cl, Br) using first-principles calculations to assess their potential in optoelectronic and thermoelectric applications. The study comprises the electronic, mechanical, thermodynamic, optical, and transport properties of these compounds. All systems crystallize in the cubic phase and exhibit thermodynamic and mechanical stability. Electronic structure calculations employing the Trans-Blaha modified Becke Johnson potential reveal indirect band gaps of 3.55 and 2.81 eV for Cs 2 AsNaCl 6 and Cs 2 AsNaBr 6 , respectively. However, Cs 2 AsNaF 6 shows a wide gap exceeding 4 eV, indicating an insulating nature. Optical profile confirms strong ultraviolet absorption. Transport properties demonstrate high power factors and notable thermoelectric performance. The results suggest that the Cs 2 AsNaX 6 (X = F, Cl, Br) double perovskites are promising candidates for UV-responsive optoelectronic devices and efficient thermoelectric applications.
Penulis (2)
Mahalakshmi Ponniah
Punithavelan Nallamuthu
Akses Cepat
- Tahun Terbit
- 2025
- Bahasa
- en
- Total Sitasi
- 1×
- Sumber Database
- CrossRef
- DOI
- 10.1088/1402-4896/ae1eb6
- Akses
- Open Access ✓