<abstract xmlns="http://www.w3.org/1999/xhtml">

Recently, the lead-free double perovskite compounds have been evinced to be promising candidate for thermoelectric and optoelectronic technologies. In this paper; we have probed a theoretical works on the different physical properties: Structural, electronic, elastic, optical and thermoelectrical properties of the chalcogenide double perovskites A2GaNbS6 (A=Ca, Sr and Ba) within the instructions of density functional theory. The calculations have incorporated using the full potential linearized augmented plane waves (FP-LAPW) method within gradient generalized approximation (GGA) and the modified Becke-Johnson potential (mBJ) to describe the exchange-correlation potential as embodied in the WIEN2K code. The computed structural results show that the non-magnetic structure state is energetically the most stable structure in the cubic <italic>Fm3̄m</italic> (225) configuration, also the elastic and mechanical properties indicate that A2GaNbS6 (A=Ca, Sr and Ba) have a ductile nature. According to the electronic plots the three compounds have a semiconducting behavior with indirect (pseudo-direct) band gap of 1.21, 1.28 and 1.32 eV. Important optical responses of studied chalcogenide double perovskites are found in the visible and ultraviolet energy ranges. Finally, the thermoelectric effectiveness of the three compounds have been probed by computing parameters like Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit with semi-classical Boltzmann theory and constant relaxation time approximation as implemented in BoltzTrap code, the obtained results show that the chalcogenide double perovskites could be a good candidate for thermoelectric applications.
</abstract>

Recently, the lead-free double perovskite compounds have been evinced to be promising candidate for thermoelectric and optoelectronic technologies. In this paper; we have probed a theoretical works on the different physical properties: Structural, electronic, elastic, optical and thermoelectrical properties of the chalcogenide double perovskites A2GaNbS6 (A=Ca, Sr and Ba) within the instructions of density functional theory. The calculations have incorporated using the full potential linearized augmented plane waves (FP-LAPW) method within gradient generalized approximation (GGA) and the modified Becke-Johnson potential (mBJ) to describe the exchange-correlation potential as embodied in the WIEN2K code. The computed structural results show that the non-magnetic structure state is energetically the most stable structure in the cubic Fm3̄m (225) configuration, also the elastic and mechanical properties indicate that A2GaNbS6 (A=Ca, Sr and Ba) have a ductile nature. According to the electronic plots the three compounds have a semiconducting behavior with indirect (pseudo-direct) band gap of 1.21, 1.28 and 1.32 eV. Important optical responses of studied chalcogenide double perovskites are found in the visible and ultraviolet energy ranges. Finally, the thermoelectric effectiveness of the three compounds have been probed by computing parameters like Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit with semi-classical Boltzmann theory and constant relaxation time approximation as implemented in BoltzTrap code, the obtained results show that the chalcogenide double perovskites could be a good candidate for thermoelectric applications.

Structural, Electronic, Elastic, Mechanical, Optical and Thermoelectric Properties of the Chalcogenide Double Perovskites A2GaNbS6 (A = Ca, Sr and Ba): Insights From Density Functional Theory Calculations

Condensed Matter and Sustainable Development Laboratory (LMCDD)

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural, Electronic, Elastic, Mechanical, Optical and Thermoelectric Properties of the Chalcogenide Double Perovskites AGaNbS (A = Ca, Sr and Ba): Insights From Density Functional Theory Calculations

Recently, the lead-free double perovskite compounds have been evinced to be promising candidate for thermoelectric and optoelectronic technologies. In this...

Structural, Electronic, Elastic, Mechanical, Optical and Thermoelectric Properties of the Chalcogenide Double Perovskites A₂GaNbS₆ (A = Ca, Sr and Ba): Insights From Density Functional Theory Calculations

Published Online: Nov 28, 2022

Page range: 37 - 54

Received: Mar 07, 2022

Accepted: May 10, 2022

DOI: https://doi.org/10.2478/awutp-2022-0003

Keywords
DFT, Chalcogenide double perovskites, optoelectronic properties, thermoelectric properties

© 2022 H. Bendjilali et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural, Electronic, Elastic, Mechanical, Optical and Thermoelectric Properties of the Chalcogenide Double Perovskites A2GaNbS6 (A = Ca, Sr and Ba): Insights From Density Functional Theory Calculations

Published Online: Nov 28, 2022

Page range: 37 - 54

Received: Mar 07, 2022

Accepted: May 10, 2022

DOI: https://doi.org/10.2478/awutp-2022-0003

KeywordsDFT, Chalcogenide double perovskites, optoelectronic properties, thermoelectric properties

© 2022 H. Bendjilali et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural, Electronic, Elastic, Mechanical, Optical and Thermoelectric Properties of the Chalcogenide Double Perovskites A₂GaNbS₆ (A = Ca, Sr and Ba): Insights From Density Functional Theory Calculations

Keywords
DFT, Chalcogenide double perovskites, optoelectronic properties, thermoelectric properties