Insights into RbSrX <sub>3</sub> (X = Cl, Br, I) halide perovskites: first-principles study on their potential for optoelectronic and thermoelectric applications
Bibliographic record
Abstract
This study theoretically investigates the properties of RbSrX 3 halide perovskites to advance their technological applications, focusing on thermoelectric, mechanical, and optoelectronic characteristics via first-principles calculations. Structural stability at the ground state was confirmed using equation of state of Birch–Murnaghan and further by formation energy and tolerance factor. The structural analysis reveals a systematic increase in lattice parameters and unit cell volumes with the substitution of larger halide ions, consistent with ionic size effects. Analysis of electronic spectra shows that RbSrCl 3 , RbSrBr 3 , and RbSrI 3 exhibit indirect bandgaps of 7.68, 6.52, and 4.96 eV, respectively, which increase to 9.50, 8.09, and 6.21 eV with the inclusion of spin–orbit coupling, indicating their potential in ultraviolet (UV) photodetectors, insulating optical coatings. Mechanical analysis show their stability, anisotropy, and ductile behavior. Optical properties analysis, including refractive index, optical conductivity, dielectric constants, and absorption characteristics, suggests that these compounds are well-suited for optoelectronic and UV sensor technologies. Using BoltzTrap code, the transport properties were evaluated, showing n-type conductivity due to negative Seebeck coefficients. The calculated thermoelectric efficiency (ZT) scores attained 1.25, 0.76, and 0.57 under a temperature of 950 K, indicating significant thermoelectric performance. This work identifies RbSrX 3 and related materials as strong contenders for use in UV photodetectors, insulating optical coatings, radiation-resistant optoelectronic systems, and potential use in high-temperature thermoelectric devices, providing a foundation for future experimental studies.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".