First principle study of magnesium-based chalcogenides MgLa2(S/Se)4 for solar cells and renewable energy applications

Ghulam M. Mustafa; Taharh Zelai; Sonia Bouzgarrou; M. H. Alhossainy; Q. Mahmood; Abeer Mera; H. H. Hegazy; Sarah Alharthi; Mohammed A. Amin

doi:10.1007/s00339-021-05152-x

First principle study of magnesium-based chalcogenides MgLa₂(S/Se)₄ for solar cells and renewable energy applications

Ghulam M. Mustafa
, Taharh Zelai
, Sonia Bouzgarrou
, M. H. Alhossainy
, Q. Mahmood
, Abeer Mera
, H. H. Hegazy
, Sarah Alharthi
, Mohammed A. Amin

Physics

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

Abstract

Magnesium containing chalcogenides received considerable attention for solar cells. Herein, using modified Backe and Johnson potential the electronic, characteristics of MgLa₂(S/Se)₄ are computed, and band gaps of 2.4 and 2.1 eV were found for MgLa₂S₄ and MgLa₂Se₄, respectively. The absorption in visible increases their significance for optoelectronic applications. The optical characteristics were determined by dielectric constant and refractive index and as absorption coefficient. Moreover, the thermoelectric characteristics, including thermal and electrical conductivities, Seebeck coefficient, power factor, and figure of merit, were analyzed by BoltzTraP code. The calculated Pugh (> 1.75) and Poisson (> 0.26) values revealed their ductile behavior. MgLa₂S₄ showed a high value of melting and Debye temperature as compared to MgLa₂Se₄. Finally, partial covalent bonding was found by electron density plots.

Original language	English
Article number	38
Journal	Applied Physics A: Materials Science and Processing
Volume	128
Issue number	1
DOIs	https://doi.org/10.1007/s00339-021-05152-x
State	Published - Jan 2022

Keywords

Mechanical stability
Solar cells
Spinel chalcogenides
Thermoelectric properties
Visible and ultraviolet light

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This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1007/s00339-021-05152-x

Cite this

Mustafa, G. M., Zelai, T., Bouzgarrou, S., Alhossainy, M. H., Mahmood, Q., Mera, A., Hegazy, H. H., Alharthi, S., & Amin, M. A. (2022). First principle study of magnesium-based chalcogenides MgLa₂(S/Se)₄ for solar cells and renewable energy applications. Applied Physics A: Materials Science and Processing, 128(1), Article 38. https://doi.org/10.1007/s00339-021-05152-x

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title = "First principle study of magnesium-based chalcogenides MgLa2(S/Se)4 for solar cells and renewable energy applications",

abstract = "Magnesium containing chalcogenides received considerable attention for solar cells. Herein, using modified Backe and Johnson potential the electronic, characteristics of MgLa2(S/Se)4 are computed, and band gaps of 2.4 and 2.1 eV were found for MgLa2S4 and MgLa2Se4, respectively. The absorption in visible increases their significance for optoelectronic applications. The optical characteristics were determined by dielectric constant and refractive index and as absorption coefficient. Moreover, the thermoelectric characteristics, including thermal and electrical conductivities, Seebeck coefficient, power factor, and figure of merit, were analyzed by BoltzTraP code. The calculated Pugh (> 1.75) and Poisson (> 0.26) values revealed their ductile behavior. MgLa2S4 showed a high value of melting and Debye temperature as compared to MgLa2Se4. Finally, partial covalent bonding was found by electron density plots.",

keywords = "Mechanical stability, Solar cells, Spinel chalcogenides, Thermoelectric properties, Visible and ultraviolet light",

author = "Mustafa, \{Ghulam M.\} and Taharh Zelai and Sonia Bouzgarrou and Alhossainy, \{M. H.\} and Q. Mahmood and Abeer Mera and Hegazy, \{H. H.\} and Sarah Alharthi and Amin, \{Mohammed A.\}",

note = "Publisher Copyright: {\textcopyright} 2021, The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature.",

year = "2022",

month = jan,

doi = "10.1007/s00339-021-05152-x",

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T1 - First principle study of magnesium-based chalcogenides MgLa2(S/Se)4 for solar cells and renewable energy applications

AU - Mustafa, Ghulam M.

AU - Zelai, Taharh

AU - Bouzgarrou, Sonia

AU - Alhossainy, M. H.

AU - Mahmood, Q.

AU - Mera, Abeer

AU - Hegazy, H. H.

AU - Alharthi, Sarah

AU - Amin, Mohammed A.

PY - 2022/1

Y1 - 2022/1

N2 - Magnesium containing chalcogenides received considerable attention for solar cells. Herein, using modified Backe and Johnson potential the electronic, characteristics of MgLa2(S/Se)4 are computed, and band gaps of 2.4 and 2.1 eV were found for MgLa2S4 and MgLa2Se4, respectively. The absorption in visible increases their significance for optoelectronic applications. The optical characteristics were determined by dielectric constant and refractive index and as absorption coefficient. Moreover, the thermoelectric characteristics, including thermal and electrical conductivities, Seebeck coefficient, power factor, and figure of merit, were analyzed by BoltzTraP code. The calculated Pugh (> 1.75) and Poisson (> 0.26) values revealed their ductile behavior. MgLa2S4 showed a high value of melting and Debye temperature as compared to MgLa2Se4. Finally, partial covalent bonding was found by electron density plots.

AB - Magnesium containing chalcogenides received considerable attention for solar cells. Herein, using modified Backe and Johnson potential the electronic, characteristics of MgLa2(S/Se)4 are computed, and band gaps of 2.4 and 2.1 eV were found for MgLa2S4 and MgLa2Se4, respectively. The absorption in visible increases their significance for optoelectronic applications. The optical characteristics were determined by dielectric constant and refractive index and as absorption coefficient. Moreover, the thermoelectric characteristics, including thermal and electrical conductivities, Seebeck coefficient, power factor, and figure of merit, were analyzed by BoltzTraP code. The calculated Pugh (> 1.75) and Poisson (> 0.26) values revealed their ductile behavior. MgLa2S4 showed a high value of melting and Debye temperature as compared to MgLa2Se4. Finally, partial covalent bonding was found by electron density plots.

KW - Mechanical stability

KW - Solar cells

KW - Spinel chalcogenides

KW - Thermoelectric properties

KW - Visible and ultraviolet light

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