CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybrid
This study analyzed the structural, electrical, optical, and mechanical characteristics of iron chalcogenides (FeS and FeSe). Theoretical investigations were conducted using first-principles calculations using density functional theory. According to our band structure plot, the compounds were identi...
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AIP Publishing LLC
2025-04-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0258963 |
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| author | Geoffrey Tse |
| author_facet | Geoffrey Tse |
| author_sort | Geoffrey Tse |
| collection | DOAJ |
| description | This study analyzed the structural, electrical, optical, and mechanical characteristics of iron chalcogenides (FeS and FeSe). Theoretical investigations were conducted using first-principles calculations using density functional theory. According to our band structure plot, the compounds were identified as narrow-bandgap semiconductors. The respective bandgaps of FeS and FeSe are 0.497 eV [0.545 eV for generalized gradient approximation (GGA)] and 0.425 eV (0.465 eV for GGA). The dielectric function was calculated using the Ambroxol–Sofos and Kramers–Kronig theory for optical properties. Meanwhile, the mechanical properties were evaluated with a second-order stress–strain relationship. In this study, the compounds were brittle and ionic–covalent. Young’s, shear, and bulk moduli were impacted when the S atom was replaced with Se in the iron-based compounds. In addition, the elastic constants Cij decreased. These numerical findings suggest potential applications for iron-based compounds in UV absorbers and optoelectronic devices. |
| format | Article |
| id | doaj-art-85e46d73baee4e4cb82f332ba8128aed |
| institution | DOAJ |
| issn | 2158-3226 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj-art-85e46d73baee4e4cb82f332ba8128aed2025-08-20T03:11:02ZengAIP Publishing LLCAIP Advances2158-32262025-04-01154045318045318-810.1063/5.0258963CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybridGeoffrey Tse0Shenzhen Institute for Quantum Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China and International Quantum Academy, Shenzhen 518048, ChinaThis study analyzed the structural, electrical, optical, and mechanical characteristics of iron chalcogenides (FeS and FeSe). Theoretical investigations were conducted using first-principles calculations using density functional theory. According to our band structure plot, the compounds were identified as narrow-bandgap semiconductors. The respective bandgaps of FeS and FeSe are 0.497 eV [0.545 eV for generalized gradient approximation (GGA)] and 0.425 eV (0.465 eV for GGA). The dielectric function was calculated using the Ambroxol–Sofos and Kramers–Kronig theory for optical properties. Meanwhile, the mechanical properties were evaluated with a second-order stress–strain relationship. In this study, the compounds were brittle and ionic–covalent. Young’s, shear, and bulk moduli were impacted when the S atom was replaced with Se in the iron-based compounds. In addition, the elastic constants Cij decreased. These numerical findings suggest potential applications for iron-based compounds in UV absorbers and optoelectronic devices.http://dx.doi.org/10.1063/5.0258963 |
| spellingShingle | Geoffrey Tse CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybrid AIP Advances |
| title | CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybrid |
| title_full | CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybrid |
| title_fullStr | CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybrid |
| title_full_unstemmed | CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybrid |
| title_short | CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybrid |
| title_sort | castep investigation of fes and fese structural electronic optical and mechanical properties using the hse03 hybrid |
| url | http://dx.doi.org/10.1063/5.0258963 |
| work_keys_str_mv | AT geoffreytse castepinvestigationoffesandfesestructuralelectronicopticalandmechanicalpropertiesusingthehse03hybrid |