Authors:

Samuel A Azzarello

Date Created:

Not specified

Course Title:

Professor:

Not specified

About Paper:

Lead-free perovskites have recently attracted significant attention due to their potential for optoelectronic applications. In this study, we investigate the structural, mechanical, thermodynamic, electronic, and optical properties of the vacancy-ordered double perovskites Cs2Ti1-XZrXI6 (X = 0, 0.25, 0.5, 0.75, 1) using first-principles calculations. Density Functional Theory (DFT) was employed with various functionals (PBE, SCAN, HSE), both with and without spin-orbit coupling (SOC). Our results indicate that all compositions are mechanically and thermodynamically stable. All Cs2Ti1-XZrXI6 compounds exhibit direct band gaps, and alloying with Zr increases the effective masses of charge carriers compared to the pure Cs2TiI6 or Cs2ZrI6. Electrical and thermal transport properties were evaluated using the Boltzmann transport equation via the BoltzTraP2 code, revealing promising thermoelectric performance. Optical analysis shows strong and broad absorption in the visible range. These findings suggest that Cs2Ti1-XZrXI6 materials are promising candidates for optoelectronic and thermoelectric applications. Keywords: Optoelectronic; Thermoelectric; Vacancy-Ordered Double Perovskites; Lead-Free Perovskites; First-Principles Calculations

Source:

Purdue University / 2025

Topics:

No topics listed

Co-authors:

Samuel A Azzarello