Skip to content
DraconiticResearch
Search Sources API
197,768 studies31 sourcesUpdated just now
Peer-reviewedCC BYRSC advances

Mechanically stable X2InAsF6 (X = K, Rb, Cs) for optoelectronic and wasted heat recovery applications

  • Nimra Asif1
  • Muhammad Yaseen1
  • Nada Alfryyan2
  • Sidra Sarfaraz1
  • Muhammad Adnan1
  • Imed Boukhris3,4
4 affiliations
  1. 1Department of Physics, University of Agriculture Faisalabad Faisalabad 38040 Pakistan
  2. 2Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University P.O. Box 84428 Riyadh 11671 Saudi Arabia
  3. 3Central Labs, King Khalid University AlQura'a, P.O. Box 960 Abha Saudi Arabia
  4. 4Department of Physics, Faculty of Science, King Khalid University P.O. Box 960 Abha Saudi Arabia
Read full textPDFDOICite

Abstract

Herein, the structural, elastic, optoelectronic and thermoelectric properties of double halide X2InAsF6 (X = K, Rb, Cs) perovskites are investigated using density functional theory (DFT). The analysis of structural properties indicates that the studied compounds adopt a stable non-magnetic ground state with Fm3̄m symmetry. The calculated octahedral factor (Δµ), Goldschmidt tolerance factor (τG), modified tolerance factor (τ), and formation enthalpy (ΔHf) confirm their structural and thermodynamic stability. Mechanical parameters, including Poisson's ratio (ν > 0.26), Pugh's ratio (B/G > 1.75), and the anisotropy factor (A ≠ 1), confirm that all compounds are ductile and elastically anisotropic. The modified Becke Johnson potential (mBJ) calculations reveal direct band gaps of 2.61 eV (K2InAsF6), 2.70 eV (Rb2InAsF6), and 2.74 eV (Cs2InAsF6). Optical analysis reveals strong absorption extending from the visible to ultraviolet regions with high absorption coefficients (α ≈ 104 cm−1) in the 5.9–6.4 eV energy range. Furthermore, the investigated compounds exhibit high Seebeck coefficients (>200 µV K−1) and figures of merit (>0.7) throughout the 300–800 K temperature range. Overall, these findings demonstrate the significant potential of X2InAsF6 compounds for optoelectronic and energy conversion technologies.

Related

  1. Laminated structure design accommodates thermal expansion mismatch for mechanically and thermally dual-stable thermoelectric contacts
    Xiao Zhang, Hao Wu, Kuai Yu +12
    Nature CommunicationsPeer-reviewedCC BY-NC-ND 4.0Full textMaterials & polymersCrossref
  2. Spray pyrolysis derived Ce-doped SnO2 nanoparticles-based thin films: Tailoring band gap and conductivity for energy and optoelectronic applications
    Ghassan E. Alkinani, Abdul Rasool J. Katae, Mohammed Rasheed
    Experimental and Theoretical NANOTECHNOLOGYPeer-reviewedLicence not stated16 citedMaterials & polymersOpenAlex
  3. Hot-pressed, mechanically stable bipolar membranes for water electrolysis and CO2 reduction
    Bhavin Siritanaratkul, Dora Alicia Garcia-Osorio, Veronica Hanna +1
    ChemRxivPreprintCC BY-NC-NDFull textGeneral chemistryChemRxiv
  4. Experimental and computational analysis of the nonlinear optical responses of styrylquinoline-functionalized polymers for optoelectronic applications
    Junhui Lang, Dominique Guichaoua, Vitaliy Smokal +6
    Physica B: Condensed MatterPeer-reviewedCC BY 4.0Full textMaterials & polymersHAL
  5. Electronic structure and optoelectronic performance of a nanostructured copper(ii) pyranoquinoline complex: DFT insights for temperature-sensing and photodetection applications
    Nasser Almutlaq, Omima M I Adly, Magdy A Ibrahim +6
    RSC advancesPeer-reviewedCC BY-NCFull textMaterials & polymersEurope PMCEurope PMCPMC

Cite

BibTeXRIS
BibTeX
@article{asif2026mechanically,
  title = {{Mechanically stable X2InAsF6 (X = K, Rb, Cs) for optoelectronic and wasted heat recovery applications}},
  author = {Nimra Asif and Muhammad Yaseen and Nada Alfryyan and Sidra Sarfaraz and Muhammad Adnan and Imed Boukhris},
  journal = {RSC advances},
  year = {2026},
  month = oct,
  doi = {10.1039/d6ra07016g},
  url = {https://europepmc.org/article/PMC/PMC13656418},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Mechanically stable X2InAsF6 (X = K, Rb, Cs) for optoelectronic and wasted heat recovery applications
AU  - Nimra Asif
AU  - Muhammad Yaseen
AU  - Nada Alfryyan
AU  - Sidra Sarfaraz
AU  - Muhammad Adnan
AU  - Imed Boukhris
PY  - 2026
DA  - 2026/10/12
JO  - RSC advances
DO  - 10.1039/d6ra07016g
UR  - https://europepmc.org/article/PMC/PMC13656418
AB  - Herein, the structural, elastic, optoelectronic and thermoelectric properties of double halide X2InAsF6 (X = K, Rb, Cs) perovskites are investigated using density functional theory (DFT). The analysis of structural properties indicates that the studied compounds adopt a stable non-magnetic ground state with Fm3̄m symmetry. The calculated octahedral factor (Δµ), Goldschmidt tolerance factor (τG), modified tolerance factor (τ), and formation enthalpy (ΔHf) confirm their structural and thermodynamic stability. Mechanical parameters, including Poisson's ratio (ν > 0.26), Pugh's ratio (B/G > 1.75), and the anisotropy factor (A ≠ 1), confirm that all compounds are ductile and elastically anisotropic. The modified Becke Johnson potential (mBJ) calculations reveal direct band gaps of 2.61 eV (K2InAsF6), 2.70 eV (Rb2InAsF6), and 2.74 eV (Cs2InAsF6). Optical analysis reveals strong absorption extending from the visible to ultraviolet regions with high absorption coefficients (α ≈ 104 cm−1) in the 5.9–6.4 eV energy range. Furthermore, the investigated compounds exhibit high Seebeck coefficients (>200 µV K−1) and figures of merit (>0.7) throughout the 300–800 K temperature range. Overall, these findings demonstrate the significant potential of X2InAsF6 compounds for optoelectronic and energy conversion technologies.
SN  - 2046-2069
ER  -