Электронный каталог

Статья

Burhonzoda, A.
Pressure-Induced Bandgap Engineering, Optical and Mechanical Properties of Chlorine-Doped CsSnI&sub(3): A First-Principles Roadmap for High-Efficiency Solar Cells / A.Burhonzoda, Kh.Kholmurodov. – Text : electronic // Computational Condensed Matter. – 2026. – Vol. 46. – P. e01253. – URL: https://doi.org/10.1016/j.cocom.2026.e01253. – Bibliogr.: 74.

Lead-free perovskites play a pivotal role in sustainable photovoltaics; however, their bandgap tunability and mechanical stability remain major challenges. Using first-principles calculations, we systematically investigate the *a-, *b-, and *g-phases of CsSnI&sub(3-x)Cl&sub(x) (x = 0 - 3), revealing a nonmonotonic evolution of the bandgap with increasing Cl concentration. A key outcome of this work is the identification of a nonlinear dependence of the bandgap on chlorine content, governed by variations in interatomic distances and the redistribution of electronic states. At x = 1, the HSE06-calculated bandgap of the β-phase reaches a minimum value of 0.834 eV, whereas CsSnCl&sub(3) exhibits a wider bandgap of 1.845 eV, rendering it unsuitable for visible-light absorption. Strikingly, the *a- and *b-phases at x = 1 exhibit superior optical performance, with absorption coefficients exceeding 105 cm&sup(−1) in the visible spectrum, an order of magnitude higher than that of pure CsSnI&sub(3). Structural analysis reveals a ~10.3% lattice contraction (*a-phase: a = 6.26 Å *> 5.62 Å) upon Cl substitution. These results provide a scientific basis for the rational design of environmentally safe perovskites with improved optoelectronic and mechanical properties. This work contributes to the development of environmentally sustainable photovoltaic materials that meet the modern requirements in applied energy and functional materials engineering



Спец.(статьи,препринты) = С 326 - Квантовая теория систем из многих частиц. Квантовая статистика
Спец.(статьи,препринты) = С 17 к - Расчеты по молекулярной динамике. Численное моделирование физических задач
ОИЯИ = ОИЯИ (JINR)2026