- Titel
- DFT based computational investigations of the physical properties of chalcogenide perovskites CsXS3 (X=P, Ta) for optoelectronic and photovoltaic applications
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:105-qucosa2-1038743
- Quellenangabe
- Computational condensed matter
Erscheinungsjahr: 2024
Jahrgang: 41
ISSN: 2352-2143
Artikelnummer: e00964 - Erstveröffentlichung
- 2024
- Abstract (EN)
- In this study, we employed density functional theory (DFT) calculations to systematically characterize the structural, mechanical, electronic, thermal, and optical properties of CsXS₃ (X = P, Ta), one of the most promising members of the chalcogenide perovskite (CP) family. Our theoretical findings align strongly with reported syntheses of other CP's, highlighting CsXS₃ (X = P, Ta) as most stable compounds. These materials satisfy the Born stability criteria, indicating robust mechanical stability, exhibit anisotropy, and demonstrate acceptable resistance to deformation under external stress. CsPS₃ and CsTaS₃ feature direct bandgaps of 1.91 eV and 0.51 eV, with small photocarrier effective masses, high absorption coefficients (1.6 × 10⁶ and 2.1 × 10⁶ cm⁻1), low reflectivity (15 % and 20 %), reduced loss function (0.6 and 0.4) and low refractive index (2.5 and 3.1), respectively. These properties underscore the potential of CsXS₃ (X = P, Ta)-based CP's for developing more efficient and stable optoelectronic devices and indoor photovoltaics. Notably, CsPS₃ is a strong contender for thermoelectric applications due to its lower Debye temperature compared to other CP's. Overall, our results demonstrate the great promise of CsXS₃ (X = P, Ta) chalcogenide perovskites in advancing the field of renewable energy and optoelectronics.
- Andere Ausgabe
- DFT based computational investigations of the physical properties of chalcogenide perovskites CsXS3 (X=P, Ta) for optoelectronic and photovoltaic applications
DOI: 10.1016/j.cocom.2024.e00964 - Freie Schlagwörter (DE)
- Dichtefunktional, Kristallstruktur, Thermodynamische Stabilität, Halbleiter, Festkörpermechanik, Anisotropie, Erneuerbare Energien, Fotovoltaik, Materialmodellierung
- Freie Schlagwörter (EN)
- DFT calculations, Density of states, Anisotropy, Thermal barrier coating
- Klassifikation (DDC)
- 620
- Normschlagwörter (GND)
- Dichtefunktional
- Kristallstruktur
- Thermodynamische Stabilität
- Halbleiter
- Festkörpermechanik
- Anisotropie
- Erneuerbare Energien
- Fotovoltaik
- Materialmodellierung
- Verlag
- Elsevier, Amsterdam
- Sonstige beteiligte Institution
- Technische Universität Bergakademie Freiberg, Freiberg
- Version / Begutachtungsstatus
- publizierte Version / Verlagsversion
- URN Qucosa
- urn:nbn:de:bsz:105-qucosa2-1038743
- Veröffentlichungsdatum Qucosa
- 16.04.2026
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch
- Lizenz / Rechtehinweis
CC BY 4.0