Comprehensive Ab-Initio study of LiSiX3(X = Br, Cl) Halide Perovskites
Computational Condensed Matter, cilt.49, 2026 (ESCI, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 49
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.cocom.2026.e01449
- Dergi Adı: Computational Condensed Matter
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
- Anahtar Kelimeler: Density Functional Theory (DFT), Electronic properties, Figure of merit (ZT), Halide perovskites, Optical properties, Thermoelectric Properties
- Ankara Üniversitesi Adresli: Evet
Özet
The structural, electronic, optical, and thermoelectric properties of cubic halide perovskites LiSiX3 (X = Br, Cl) are systematically investigated using density functional theory. Structural stability is confirmed through cohesive and formation energy calculations, tolerance factor analysis, and ab-initio molecular dynamics simulations, indicating that both compounds remain thermodynamically stable up to 600 K. Electronic structure analysis reveals that both materials exhibit direct semiconducting behavior, with valence bands dominated by halogen p orbitals and conduction bands mainly composed of Li-s/p and Si-s/p states. The optical properties show strong absorption in the ultraviolet region, along with moderate refractive indices and reflectivity, highlighting their potential for optoelectronic applications. Thermoelectric transport analysis demonstrates favorable performance, particularly under n-type doping conditions. A maximum thermoelectric figure of merit (ZT) of approximately 0.69 is achieved, with both LiSiCl3 and LiSiBr3 showing superior thermoelectric performance in the n-type regime compared to the p-type region. Overall, LiSiX3 perovskites combine structural stability with tunable optoelectronic and thermoelectric properties, making them promising candidates for next-generation energy conversion and optoelectronic applications.