Affiliation:
1. Department of Physics The Islamia University of Bahawalpur Bahawalnagar Campus Bahawalpur 63100 Pakistan
2. Institute of Physics Slovak Academy of Sciences 84511 Bratislava Slovakia
3. Department of Physics Riphah International University Lahore 54000 Pakistan
4. Department of Clinical Laboratory Sciences College of Applied Medical Sciences King Saud University P.O. Box 10219 Riyadh 11433 Saudi Arabia
5. Saveetha School of Engineering Saveetha Institute of Medical and Technical Sciences Saveetha University Chennai Tamil Nadu 602105 India
6. Department of Applied Science Feroze Gandhi Institute of Engineering and Technology Raebareli Uttar Pradesh 229001 India
Abstract
Perovskite halides, owing to their environmental stability, non‐toxicity, and remarkable efficiency, are emerging as potential candidates for photovoltaic, solar cell, and thermodynamic applications. The electronic, optical, thermoelectric, and thermodynamic properties of cubic perovskite RbTmCl3 are studied using density functional theory (DFT). The electronic, optical, and thermoelectric properties are calculated both with and without spin‐orbit coupling (SOC) using the Tran and Blaha functional in the structure of the modified Becke Johnson (mBJ) exchange potential, while structural and mechanical properties are assessed using the exchange‐correlation functional calculated using the Perdew Burke Ernzerhof Generalized Gradient Approximation (PBE‐GGA). The negative formation energy (−592.39 KJ mol−1) and tolerance factor (1.17) for structural stability and current their existences in the cubic phase are found. Evaluation of the obtained data with and without SOC shows that the SOC effect causes the Tm‐d states to be shifted toward the level of Fermi, thereby decreasing the energy band gaps from 1.42 to 1.32 eV. Nevertheless, only the shift of the third variable peak to lower energies indicates the impact of SOC on optical properties. The effectiveness of RbTmCl3 in optical devices operating in the visible and ultraviolet regions is demonstrated by the exceptional absorption of light in these ranges. Using TB‐mBJ + SOC functional, the electronic band structure research reveals a direct semiconducting band gap of 1.32 eV in comparison to earlier calculations like LDA, PBE‐GGA, and TB‐mBJ. The absorption spectrum, reflectivity, extinction coefficient, refractive index, and dielectric function are displayed in addition to the electrical properties. Additionally, the quasi‐harmonic Debye model, which accounts for lattice vibrations, was used to study the corresponding volume, heat capacity, expansion of the heat coefficient, and Debye temperature of the RbTmCl3 crystal. We have calculated the thermoelectric parameters such as the Seebeck coefficient, thermal conductivity, electrical conductivity, and power factor as a function of temperature (100–900 K).