Modulating physical properties of ASnF3 (A = K, Rb) perovskites under pressure: Insights for enhanced optoelectronic performance via first-principles
Researchers have become interested in inorganic metal halide perovskites due to their widespread use in numerous engineering and scientific fields. Given their significance, the fundamental physical properties of metal halide fluoroperovskites ASnF3 (A = K, Rb) were investigated under applied pressu...
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-09-01
|
| Series: | Results in Materials |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590048X25000925 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849336208991191040 |
|---|---|
| author | Md N.J. Rifat Mohammad Nazmul Hasan Jahid Kabir Rony Md Murshidul Islam Md Saiduzzaman Minhajul Islam |
| author_facet | Md N.J. Rifat Mohammad Nazmul Hasan Jahid Kabir Rony Md Murshidul Islam Md Saiduzzaman Minhajul Islam |
| author_sort | Md N.J. Rifat |
| collection | DOAJ |
| description | Researchers have become interested in inorganic metal halide perovskites due to their widespread use in numerous engineering and scientific fields. Given their significance, the fundamental physical properties of metal halide fluoroperovskites ASnF3 (A = K, Rb) were investigated under applied pressure using density functional theory (DFT). The primary aim of this study is to enhance the distinct physical characteristics of these compounds by applying hydrostatic pressure, leading to a reduction in the electronic band gap. The Goldschmidt tolerance factor, formation energy, and Born stability criteria are used to verify the structural, thermodynamic, and mechanical stabilities, respectively. Furthermore, the lattice dynamical stability is confirmed by analyzing the phonon dispersion curves. The calculated lattice constant of RbSnF3 (4.77 Å) is in excellent agreement with the previously reported value of 4.765 Å. As pressure increases, leading to enhanced atomic contact, the lattice constant, volume, and bond length exhibit a steady decrease. Within the 0–9 GPa pressure range, KSnF3's band gap diminishes from 1.838 eV to 1.100 eV, while RbSnF3's band gap reduces from 1.835 eV to 1.010 eV. The band gap values exhibit a noticeable enhancement when calculated using the GGA-RPBE functional, yielding 2.080 eV for KSnF3 and 2.114 eV for RbSnF3 at 0 GPa pressure. The PDOS and TDOS was analyzed to see the contribution of electrons in each compound with applied pressure. A variation in optical properties is seen due to applied pressure which makes them efficient for optoelectronic devices. The conduction spectrum becomes higher with applied pressure due to the reduction in band gap. The mechanical properties of the compounds directly reflect their ductile and anisotropic characteristics, both of which are significantly influenced by external pressure. Analysis of the elastic functions indicates that these compounds become even more versatile for various potential applications when subjected to hydrostatic pressure. The hardness (HV) values follow the trend RbSnF3 > KSnF3, whereas the machinability index (B/C44) exhibits the opposite trend, with KSnF3 > RbSnF3 across the entire applied pressure range. We hope that this investigation makes a meaningful contribution to non-toxic halide perovskite materials research and serves as a foundation for future studies. |
| format | Article |
| id | doaj-art-9b00e90e0a29490fafec6b4db5c2ae08 |
| institution | Kabale University |
| issn | 2590-048X |
| language | English |
| publishDate | 2025-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Materials |
| spelling | doaj-art-9b00e90e0a29490fafec6b4db5c2ae082025-08-20T03:45:03ZengElsevierResults in Materials2590-048X2025-09-012710074710.1016/j.rinma.2025.100747Modulating physical properties of ASnF3 (A = K, Rb) perovskites under pressure: Insights for enhanced optoelectronic performance via first-principlesMd N.J. Rifat0Mohammad Nazmul Hasan1Jahid Kabir Rony2Md Murshidul Islam3Md Saiduzzaman4Minhajul Islam5Department of Materials Science and Engineering, Khulna University of Engineering & Technology (KUET), Khulna, 9203, BangladeshDepartment of Materials Science and Engineering, Khulna University of Engineering & Technology (KUET), Khulna, 9203, BangladeshDepartment of Materials Science and Engineering, Khulna University of Engineering & Technology (KUET), Khulna, 9203, BangladeshBangladesh Atomic Energy Regulatory Authority (BAERA), E-12/A, Agargaon, Dhaka, 1207, BangladeshDepartment of Materials Science and Engineering, Khulna University of Engineering & Technology (KUET), Khulna, 9203, Bangladesh; Corresponding author.Bangladesh Atomic Energy Regulatory Authority (BAERA), E-12/A, Agargaon, Dhaka, 1207, Bangladesh; Corresponding author.Researchers have become interested in inorganic metal halide perovskites due to their widespread use in numerous engineering and scientific fields. Given their significance, the fundamental physical properties of metal halide fluoroperovskites ASnF3 (A = K, Rb) were investigated under applied pressure using density functional theory (DFT). The primary aim of this study is to enhance the distinct physical characteristics of these compounds by applying hydrostatic pressure, leading to a reduction in the electronic band gap. The Goldschmidt tolerance factor, formation energy, and Born stability criteria are used to verify the structural, thermodynamic, and mechanical stabilities, respectively. Furthermore, the lattice dynamical stability is confirmed by analyzing the phonon dispersion curves. The calculated lattice constant of RbSnF3 (4.77 Å) is in excellent agreement with the previously reported value of 4.765 Å. As pressure increases, leading to enhanced atomic contact, the lattice constant, volume, and bond length exhibit a steady decrease. Within the 0–9 GPa pressure range, KSnF3's band gap diminishes from 1.838 eV to 1.100 eV, while RbSnF3's band gap reduces from 1.835 eV to 1.010 eV. The band gap values exhibit a noticeable enhancement when calculated using the GGA-RPBE functional, yielding 2.080 eV for KSnF3 and 2.114 eV for RbSnF3 at 0 GPa pressure. The PDOS and TDOS was analyzed to see the contribution of electrons in each compound with applied pressure. A variation in optical properties is seen due to applied pressure which makes them efficient for optoelectronic devices. The conduction spectrum becomes higher with applied pressure due to the reduction in band gap. The mechanical properties of the compounds directly reflect their ductile and anisotropic characteristics, both of which are significantly influenced by external pressure. Analysis of the elastic functions indicates that these compounds become even more versatile for various potential applications when subjected to hydrostatic pressure. The hardness (HV) values follow the trend RbSnF3 > KSnF3, whereas the machinability index (B/C44) exhibits the opposite trend, with KSnF3 > RbSnF3 across the entire applied pressure range. We hope that this investigation makes a meaningful contribution to non-toxic halide perovskite materials research and serves as a foundation for future studies.http://www.sciencedirect.com/science/article/pii/S2590048X25000925DFT calculationsHalide perovskiteBand gapElastic anisotropyOptoelectronics |
| spellingShingle | Md N.J. Rifat Mohammad Nazmul Hasan Jahid Kabir Rony Md Murshidul Islam Md Saiduzzaman Minhajul Islam Modulating physical properties of ASnF3 (A = K, Rb) perovskites under pressure: Insights for enhanced optoelectronic performance via first-principles Results in Materials DFT calculations Halide perovskite Band gap Elastic anisotropy Optoelectronics |
| title | Modulating physical properties of ASnF3 (A = K, Rb) perovskites under pressure: Insights for enhanced optoelectronic performance via first-principles |
| title_full | Modulating physical properties of ASnF3 (A = K, Rb) perovskites under pressure: Insights for enhanced optoelectronic performance via first-principles |
| title_fullStr | Modulating physical properties of ASnF3 (A = K, Rb) perovskites under pressure: Insights for enhanced optoelectronic performance via first-principles |
| title_full_unstemmed | Modulating physical properties of ASnF3 (A = K, Rb) perovskites under pressure: Insights for enhanced optoelectronic performance via first-principles |
| title_short | Modulating physical properties of ASnF3 (A = K, Rb) perovskites under pressure: Insights for enhanced optoelectronic performance via first-principles |
| title_sort | modulating physical properties of asnf3 a k rb perovskites under pressure insights for enhanced optoelectronic performance via first principles |
| topic | DFT calculations Halide perovskite Band gap Elastic anisotropy Optoelectronics |
| url | http://www.sciencedirect.com/science/article/pii/S2590048X25000925 |
| work_keys_str_mv | AT mdnjrifat modulatingphysicalpropertiesofasnf3akrbperovskitesunderpressureinsightsforenhancedoptoelectronicperformanceviafirstprinciples AT mohammadnazmulhasan modulatingphysicalpropertiesofasnf3akrbperovskitesunderpressureinsightsforenhancedoptoelectronicperformanceviafirstprinciples AT jahidkabirrony modulatingphysicalpropertiesofasnf3akrbperovskitesunderpressureinsightsforenhancedoptoelectronicperformanceviafirstprinciples AT mdmurshidulislam modulatingphysicalpropertiesofasnf3akrbperovskitesunderpressureinsightsforenhancedoptoelectronicperformanceviafirstprinciples AT mdsaiduzzaman modulatingphysicalpropertiesofasnf3akrbperovskitesunderpressureinsightsforenhancedoptoelectronicperformanceviafirstprinciples AT minhajulislam modulatingphysicalpropertiesofasnf3akrbperovskitesunderpressureinsightsforenhancedoptoelectronicperformanceviafirstprinciples |