A study on pseudo-potential effect, electronic structure, aquatic toxicity, and optical properties of perovskites solar cell of Cs2NiCl6, Cs2NiBr6, and Cs2PtBr6: Through DFT methods
Bibliographic record
Abstract
The main impediment to practical application is the toxicity of lead ions in halide perovskite absorbing materials. Computing tools based on density functional theory (DFT) were used to predict the intrinsic properties of potential for double perovskites to be effective and suitable for optoelectronic applications, replacing the conventional lead halide perovskites with environmentally friendly elements. The Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functional was used to screen homovalent alternatives for B and X-site ions in vacancy-ordered double perovskite Cs2BX6 (B=Pt, Ni, X= Cl, Br) for solar cell applications. Using the GGA with PBE functional, the band gap was calculated to be 1.411 eV, 0.482 eV, and 0.378 eV for the Cs2PtBr6, Cs2NiCl6, and Cs2NiBr6, respectively. The experimental band gap value of mother crystal's (Cs2PtBr6) was at 1.42 eV. Next, the DOS, PDOS and optical properties were computed using GGA with PBE functional. Then, the local density approximation (LDA) with Ceperley and Alder with Perdew and Zunger (CA-PZ) was executed to compare the GGA with PBE for electronic band structure. In addition, the OTFG ultra soft, OTFG norm conserving, ultra soft and norm conserving methods of pseudopotential were used for both GGA with PBE and LDA with CA-PZ to make and ensure the right or accurate DFT functional for those crystals. At last, the optical properties and their toxicity have been evaluated for their rational design of potential double perovskite materials with improved optoelectronic properties.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 teacher head, 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".