Atomically substitution engineering of europium-based dichalcogenides for enhancing tailored properties and superior applications

• Published in: Polyhedron Vol. 260; p. 117095
• Main Authors: Albalawi, Karma M., Saeedi, Ahmad M., Solre, Gideon F.B., Saleh, Ebraheem Abdu Musad, Kassem, Asmaa F., El-Zahhar, Adel A., Alghamdi, Majed M., Bilal, Muhammad Kashif, Irfan, Muhammad
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 15.09.2024
• Subjects: Birefringes; Chalcogenides; Figure of merit; FPLAPW; Optoelectronic devices; Semiconductor; Chalcogenides; FPLAPW; Optoelectronic devices; Semiconductor; Birefringes; Figure of merit
• ISSN: 0277-5387
• DOI: 10.1016/j.poly.2024.117095

Transition-metal chalcogenides have great prospective to be used as photoconductors and in optoelectronic devices. Research on the electronic properties of KBaSbSe3 has established that the parental compound possesses an indirect band gap of 2.0 eV. By europium doping, the band structure of the material experienced a transformation, resulting in a direct semiconducting behaviour. This change was observed in both spin-up and spin-down polarizations, with a bandgap of 1.5 eV. An analysis has been conducted on the electron charge density (ECD) contour of the (101) crystallographic plane to examine the bonding characteristics. Based on the reflectivity spectra, it is evident that both compounds exhibit a significant level of reflectivity, making them potentially suitable for shielding against visible and UV radiation. The calculations of birefringence demonstrate the ability to achieve phase matching for both observed compounds. Calculations were performed using Boltzmann transport theory to determine the Seebeck coefficient, hall coefficient, electrical and thermal conductivities, and figure of merit. The compounds based on Eu exhibits P-type thermoelectric materials, whereas parental compounds are N-type at low temperatures and change their nature at higher temperatures. Both of the compounds have excellent optical and thermal responses, making them promising materials for opto-electronic devices. [Display omitted] •KBaSbSe3 have received significant attention in the fields of optoelectronics.•The band gaps indicate semi conducting nature of materials.•The phase stability in these phosphides was verified by calculating their negative formation energy values.•The compounds based on Eu exhibit P-type thermoelectric materials, whereas parental compounds are N-type at low temperatures and change their nature at higher temperatures.•The compounds have excellent optical and thermal responses, making them promising materials for optoelectronic devices. Transition-metal chalcogenides can be used as photoconductors and in optoelectronic devices. Research on the electronic properties of KBaSbSe3 has established that the parental compound possesses an indirect band gap of 2.0 eV. By europium doping, the material’s band structure experienced a transformation, resulting in a direct semiconducting behavior. This change was observed in spin-up and spin-down polarizations, with a bandgap of 1.5 eV. An analysis of the electron charge density (ECD) contour of the (101) crystallographic plane has been conducted to examine the bonding characteristics. Based on the reflectivity spectra, it is evident that both compounds exhibit a significant level of reflectivity, making them potentially suitable for shielding against visible and UV radiation. The calculations of birefringence demonstrate the ability to achieve phase matching for both observed compounds. Calculations were performed using Boltzmann transport theory to determine the Seebeck coefficient, Hall coefficient, electrical and thermal conductivities, and figure of merit. The compound KBaSbSe3 exhibits N-type at low temperatures and P-type due to a change in the Seebeck coefficient. Both compounds have excellent optical and thermal responses, making them promising materials for optoelectronic and thermoelectric devices.