Статья

Tailoring the optical and thermodynamic response of bulk Cs2 GeTmI6 via vacuum Thickness: First principle study

Shabir AliCollege of Mechanical and Energy Engineering, Beijing University of Technology, Beijing 100124, P. R. ChinaAli B.M. AliAir Conditioning Engineering Department, College of Engineering, University of Warith Al-Anbiyaa, Karbala, IraqXinhua WangCollege of Mechanical and Energy Engineering, Beijing University of Technology, Beijing 100124, P. R. ChinaTao SunCollege of Mechanical and Energy Engineering, Beijing University of Technology, Beijing 100124, P. R. ChinaAmjad AlmunyifDepartment of Physics, College of Sciences, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh 11671, Saudi ArabiaSoliyeva MukhlisaDepartment of Physics and Teaching Methods, National Pedagogical University of Uzbekistan, Tashkent, UzbekistanMaqbool Ur RehmanSchool of Materials Science and Engineering, Anhui Polytechnic University, Wuhu 241000, P. R. ChinaGhulam RasoolDepartment of Mechanical Engineering, College of Engineering, Prince Mohammad Bin Fahd University, Al-Khobar, Saudi ArabiaNidhal Ben KhedherDepartment of Mechanical Engineering, College of Engineering, University of Ha’il, Hail City 81451, Saudi Arabia

International Journal of Modern Physics Cjournal2025en

ABI

Аннотация

To improve the efficiency of optoelectronic and thermoelectric devices, it is necessary to understand the effect of vacuum thickness on the physical properties of low-dimensional halide perovskites. In this paper, Density Functional Theory (DFT)-based simulation was used to explore the thermodynamic properties of bulk Cs 2 GeTmI 6 double perovskites and their associated vacuum thicknesses. It focuses on how vacuum thickness affects the optical and thermodynamic parameters and their energetic performance. The Struct Gen program in WIEN2K code was utilized to generate three distinct vacuum thicknesses ([Formula: see text], [Formula: see text], [Formula: see text]) of bulk Cs 2 GeTmI 6 double perovskites. The PBE-GGA potential was used to investigate the optical properties. The Gibbs2 code was used to explore the thermodynamic properties of bulk Cs 2 GeTmI 6 double perovskite compound and its associated vacuum thickness. Further, the thermodynamic behavior was studied at high-pressure–temperature conditions. The results show that the thermal expansion coefficient, entropy and enthalpy properties are significantly affected by vacuum thickness. Our findings elucidate the basic impact of vacuum thickness on the thermodynamic properties of Cs2GeTmI6, delivering critical insights for its prospective uses in energy harvesting and optoelectronic devices.

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Темы

Perovskite Materials and Applications Thermal Expansion and Ionic Conductivity Heusler alloys: electronic and magnetic properties

Идентификаторы

DOI: 10.1142/s0129183127500173

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